Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22683.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= 22685. 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 12-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=water) ---------------------------------------------------------------------- 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=1,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01103 SCF Done: E(RCAM-B3LYP) = -1794.77751109 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99513 -24.79860 -24.78949 -19.22351 -14.50982 Alpha occ. eigenvalues -- -14.44829 -14.41751 -14.41458 -14.40951 -10.36260 Alpha occ. eigenvalues -- -10.35932 -10.34653 -10.33897 -10.33698 -10.32064 Alpha occ. eigenvalues -- -10.31616 -10.31516 -10.31014 -10.30930 -10.29989 Alpha occ. eigenvalues -- -10.29467 -10.28876 -10.28847 -10.28763 -10.28228 Alpha occ. eigenvalues -- -10.28032 -10.28000 -10.27937 -10.27561 -10.27362 Alpha occ. eigenvalues -- -10.25118 -8.05750 -6.02233 -6.01848 -6.01561 Alpha occ. eigenvalues -- -1.31479 -1.31112 -1.18211 -1.11963 -1.06252 Alpha occ. eigenvalues -- -1.00090 -0.99937 -0.96495 -0.96403 -0.93852 Alpha occ. eigenvalues -- -0.90924 -0.89051 -0.88138 -0.85410 -0.84739 Alpha occ. eigenvalues -- -0.84611 -0.82659 -0.80954 -0.75175 -0.73430 Alpha occ. eigenvalues -- -0.71661 -0.71571 -0.71437 -0.70246 -0.68327 Alpha occ. eigenvalues -- -0.67634 -0.66263 -0.63913 -0.63456 -0.62119 Alpha occ. eigenvalues -- -0.61433 -0.60985 -0.59261 -0.58927 -0.57035 Alpha occ. eigenvalues -- -0.56525 -0.55785 -0.54993 -0.54577 -0.53981 Alpha occ. eigenvalues -- -0.53568 -0.52803 -0.51975 -0.51649 -0.51071 Alpha occ. eigenvalues -- -0.50673 -0.50352 -0.50140 -0.49816 -0.49326 Alpha occ. eigenvalues -- -0.48265 -0.47286 -0.46915 -0.45918 -0.45500 Alpha occ. eigenvalues -- -0.44476 -0.44286 -0.43746 -0.43342 -0.42966 Alpha occ. eigenvalues -- -0.42818 -0.42565 -0.42279 -0.41945 -0.41133 Alpha occ. eigenvalues -- -0.40260 -0.39025 -0.36691 -0.36009 -0.35514 Alpha occ. eigenvalues -- -0.35444 -0.34196 -0.33655 -0.33262 -0.32604 Alpha occ. eigenvalues -- -0.31944 -0.30390 -0.28025 Alpha virt. eigenvalues -- -0.02014 0.01840 0.03162 0.03470 0.04279 Alpha virt. eigenvalues -- 0.04831 0.06316 0.08643 0.09139 0.09751 Alpha virt. eigenvalues -- 0.13217 0.13638 0.14779 0.15494 0.16325 Alpha virt. eigenvalues -- 0.17088 0.17334 0.18001 0.18776 0.19595 Alpha virt. eigenvalues -- 0.19729 0.20004 0.20025 0.20642 0.21648 Alpha virt. eigenvalues -- 0.21959 0.22195 0.22541 0.23439 0.23804 Alpha virt. eigenvalues -- 0.24312 0.24907 0.25389 0.25862 0.26331 Alpha virt. eigenvalues -- 0.26616 0.27362 0.27946 0.28893 0.30055 Alpha virt. eigenvalues -- 0.30532 0.31101 0.31502 0.32459 0.33032 Alpha virt. eigenvalues -- 0.34377 0.35293 0.35699 0.35872 0.37645 Alpha virt. eigenvalues -- 0.38272 0.38547 0.39956 0.40804 0.42069 Alpha virt. eigenvalues -- 0.42922 0.43627 0.44219 0.45674 0.46237 Alpha virt. eigenvalues -- 0.48735 0.49340 0.50092 0.50745 0.53725 Alpha virt. eigenvalues -- 0.54222 0.54999 0.55407 0.56228 0.57248 Alpha virt. eigenvalues -- 0.57309 0.57573 0.57848 0.58427 0.59593 Alpha virt. eigenvalues -- 0.59633 0.59946 0.60295 0.60573 0.61782 Alpha virt. eigenvalues -- 0.61904 0.62431 0.62668 0.63704 0.63949 Alpha virt. eigenvalues -- 0.63991 0.64087 0.64692 0.65034 0.65666 Alpha virt. eigenvalues -- 0.66109 0.66352 0.67160 0.67740 0.68007 Alpha virt. eigenvalues -- 0.68728 0.70394 0.70634 0.70857 0.70894 Alpha virt. eigenvalues -- 0.70988 0.71775 0.72043 0.72255 0.73317 Alpha virt. eigenvalues -- 0.74019 0.75366 0.76118 0.76685 0.77927 Alpha virt. eigenvalues -- 0.78086 0.79197 0.79946 0.80129 0.81204 Alpha virt. eigenvalues -- 0.82190 0.83047 0.83643 0.83900 0.84336 Alpha virt. eigenvalues -- 0.84607 0.85204 0.85441 0.86068 0.86462 Alpha virt. eigenvalues -- 0.86968 0.87699 0.87922 0.88317 0.88809 Alpha virt. eigenvalues -- 0.89175 0.89404 0.89762 0.90975 0.91667 Alpha virt. eigenvalues -- 0.92254 0.92310 0.93249 0.93511 0.93803 Alpha virt. eigenvalues -- 0.94599 0.95026 0.95725 0.96043 0.97188 Alpha virt. eigenvalues -- 0.98265 0.99102 0.99711 1.00591 1.01169 Alpha virt. eigenvalues -- 1.01330 1.01836 1.03163 1.04057 1.04376 Alpha virt. eigenvalues -- 1.05153 1.05680 1.06291 1.07581 1.08634 Alpha virt. eigenvalues -- 1.09469 1.10901 1.11152 1.12968 1.14698 Alpha virt. eigenvalues -- 1.16247 1.17685 1.18469 1.19412 1.19994 Alpha virt. eigenvalues -- 1.20973 1.21487 1.22613 1.23036 1.23818 Alpha virt. eigenvalues -- 1.24746 1.25631 1.27293 1.27921 1.28662 Alpha virt. eigenvalues -- 1.29157 1.29664 1.31802 1.32477 1.33691 Alpha virt. eigenvalues -- 1.34483 1.34574 1.36415 1.37034 1.38417 Alpha virt. eigenvalues -- 1.38961 1.40120 1.41099 1.41962 1.42571 Alpha virt. eigenvalues -- 1.42770 1.43761 1.44031 1.44509 1.44852 Alpha virt. eigenvalues -- 1.45299 1.45631 1.46133 1.47191 1.47732 Alpha virt. eigenvalues -- 1.49021 1.49899 1.50367 1.51017 1.51826 Alpha virt. eigenvalues -- 1.52722 1.54293 1.54676 1.55733 1.56841 Alpha virt. eigenvalues -- 1.58025 1.58385 1.59032 1.59755 1.61175 Alpha virt. eigenvalues -- 1.63044 1.65004 1.66556 1.69078 1.70038 Alpha virt. eigenvalues -- 1.71396 1.72774 1.74405 1.75058 1.77000 Alpha virt. eigenvalues -- 1.78843 1.79943 1.81500 1.82143 1.82588 Alpha virt. eigenvalues -- 1.83321 1.83799 1.84503 1.85120 1.86627 Alpha virt. eigenvalues -- 1.87170 1.87482 1.88004 1.88537 1.88766 Alpha virt. eigenvalues -- 1.89018 1.90066 1.91951 1.92539 1.93131 Alpha virt. eigenvalues -- 1.94174 1.95031 1.95866 1.96938 1.98288 Alpha virt. eigenvalues -- 1.98752 1.99199 1.99407 2.00410 2.00533 Alpha virt. eigenvalues -- 2.01017 2.01204 2.02162 2.02871 2.03696 Alpha virt. eigenvalues -- 2.04045 2.04757 2.05031 2.05227 2.06946 Alpha virt. eigenvalues -- 2.07738 2.08142 2.09192 2.10702 2.12248 Alpha virt. eigenvalues -- 2.12565 2.13284 2.13718 2.14085 2.15393 Alpha virt. eigenvalues -- 2.15872 2.16909 2.17693 2.18298 2.19115 Alpha virt. eigenvalues -- 2.19525 2.20117 2.21670 2.22501 2.23330 Alpha virt. eigenvalues -- 2.24317 2.25298 2.27187 2.28465 2.29618 Alpha virt. eigenvalues -- 2.30258 2.31232 2.31823 2.32589 2.33186 Alpha virt. eigenvalues -- 2.34338 2.34591 2.34950 2.35435 2.37195 Alpha virt. eigenvalues -- 2.37416 2.38256 2.38344 2.39615 2.40348 Alpha virt. eigenvalues -- 2.42054 2.42568 2.42908 2.44350 2.45042 Alpha virt. eigenvalues -- 2.45811 2.47136 2.47371 2.48109 2.48605 Alpha virt. eigenvalues -- 2.49273 2.51319 2.52459 2.52916 2.53845 Alpha virt. eigenvalues -- 2.55022 2.55919 2.56211 2.56962 2.57228 Alpha virt. eigenvalues -- 2.58034 2.59739 2.60770 2.61016 2.63009 Alpha virt. eigenvalues -- 2.63918 2.64254 2.65000 2.65540 2.65891 Alpha virt. eigenvalues -- 2.66307 2.66971 2.67561 2.68432 2.68970 Alpha virt. eigenvalues -- 2.69138 2.71287 2.72696 2.73427 2.73820 Alpha virt. eigenvalues -- 2.74807 2.75761 2.76029 2.76910 2.77085 Alpha virt. eigenvalues -- 2.79274 2.80021 2.82041 2.83016 2.83764 Alpha virt. eigenvalues -- 2.84378 2.85602 2.86707 2.87556 2.89375 Alpha virt. eigenvalues -- 2.90574 2.91171 2.91799 2.93982 2.96263 Alpha virt. eigenvalues -- 2.97142 2.98828 2.98948 3.00941 3.02029 Alpha virt. eigenvalues -- 3.03831 3.05573 3.08837 3.11751 3.12306 Alpha virt. eigenvalues -- 3.13568 3.14157 3.16163 3.17711 3.19668 Alpha virt. eigenvalues -- 3.21007 3.25633 3.26371 3.27183 3.27481 Alpha virt. eigenvalues -- 3.31127 3.32621 3.33466 3.37816 3.39227 Alpha virt. eigenvalues -- 3.43462 3.43538 3.46265 3.47908 3.52855 Alpha virt. eigenvalues -- 3.54221 3.54856 3.55438 3.57072 3.59467 Alpha virt. eigenvalues -- 3.61282 3.62832 3.64326 3.85227 3.86367 Alpha virt. eigenvalues -- 3.91681 4.02599 4.08790 4.11476 4.13485 Alpha virt. eigenvalues -- 4.14683 4.15893 4.20154 4.20671 4.21301 Alpha virt. eigenvalues -- 4.23345 4.24871 4.28451 4.34185 4.37972 Alpha virt. eigenvalues -- 4.41919 4.42982 4.47444 4.48898 4.49384 Alpha virt. eigenvalues -- 4.50038 4.54489 4.59073 4.65279 4.70260 Alpha virt. eigenvalues -- 4.70355 4.82447 4.92803 4.97785 5.37324 Alpha virt. eigenvalues -- 5.75588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.367839 -0.000073 -0.000000 -0.000004 0.000025 -0.088205 2 F -0.000073 9.095622 -0.000001 0.000016 -0.000611 -0.000001 3 F -0.000000 -0.000001 9.072499 0.000000 -0.000000 -0.000000 4 O -0.000004 0.000016 0.000000 8.225457 -0.005410 0.003478 5 N 0.000025 -0.000611 -0.000000 -0.005410 6.687406 0.000018 6 N -0.088205 -0.000001 -0.000000 0.003478 0.000018 6.865965 7 N -0.000001 -0.000004 -0.000000 -0.018109 0.272103 0.000002 8 N 0.000000 0.000003 -0.000000 -0.000015 -0.076309 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001991 0.001429 0.000000 0.226408 -0.036324 -0.002914 11 C -0.058997 -0.006808 -0.000000 -0.061298 0.003515 -0.061002 12 C 0.002591 -0.004228 -0.000000 -0.042335 0.241183 -0.004224 13 C -0.000163 -0.060957 0.000020 -0.054734 -0.008176 0.000070 14 C 0.002829 0.000100 -0.000000 -0.004337 -0.000078 -0.006808 15 C 0.308420 -0.000025 0.000000 -0.003682 0.000331 0.463280 16 C -0.000074 0.280844 0.003393 0.003184 -0.000293 -0.000001 17 C 0.000004 0.002897 0.003164 -0.007319 0.000865 0.000001 18 C -0.074542 -0.000000 -0.000000 0.000328 -0.000005 0.429678 19 C -0.000001 -0.038991 -0.039792 -0.000052 -0.000030 0.000000 20 C -0.000000 -0.000012 -0.043209 0.000984 0.000001 0.000000 21 C -0.000002 0.000110 0.000000 -0.000211 0.403643 -0.000000 22 C 0.312482 0.000000 0.000000 -0.000011 -0.000000 -0.112324 23 C -0.000000 0.002484 0.300587 -0.000014 0.000013 0.000000 24 C 0.004248 -0.000000 -0.000000 0.000019 -0.000000 -0.064884 25 C 0.000000 -0.000000 0.000000 0.000238 -0.108520 -0.000000 26 C 0.000252 0.000000 0.000000 0.000000 0.000000 0.005080 27 C 0.000141 -0.000000 0.000000 -0.000092 0.000000 -0.010222 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000856 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001623 0.014194 0.000000 0.003272 -0.000004 0.003952 33 H -0.001555 0.000174 0.000000 -0.000709 -0.036635 0.002690 34 H 0.001510 0.013557 0.000000 0.003519 -0.032669 0.000184 35 H 0.000245 -0.000002 -0.000000 0.008239 -0.000002 0.007624 36 H -0.000180 0.000006 0.000000 -0.000431 -0.000001 0.000295 37 H 0.001171 -0.000000 0.000000 0.000244 0.000001 -0.000411 38 H 0.000011 0.000001 0.000000 0.289610 -0.008170 0.000029 39 H 0.000000 -0.000019 -0.000021 0.021276 0.000055 -0.000000 40 H 0.000000 -0.000573 -0.001853 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001170 0.000003 -0.000001 0.000000 42 H -0.000000 0.000457 0.000000 0.000001 -0.041488 -0.000000 43 H -0.029323 0.000000 -0.000000 -0.000000 0.000000 0.004329 44 H 0.000000 -0.000000 0.000000 0.000004 0.004992 -0.000000 45 H -0.000005 0.000000 0.000000 0.000000 -0.000000 -0.000002 46 H 0.000143 -0.000000 -0.000000 0.000405 -0.000000 0.019014 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.001991 -0.058997 0.002591 2 F -0.000004 0.000003 0.000000 0.001429 -0.006808 -0.004228 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018109 -0.000015 -0.000000 0.226408 -0.061298 -0.042335 5 N 0.272103 -0.076309 0.000000 -0.036324 0.003515 0.241183 6 N 0.000002 0.000000 -0.000000 -0.002914 -0.061002 -0.004224 7 N 6.794191 -0.064234 -0.000000 -0.000287 0.000005 -0.054689 8 N -0.064234 6.713447 0.000000 -0.000152 0.000001 0.005105 9 N -0.000000 0.000000 6.660594 -0.000000 0.000000 0.000000 10 C -0.000287 -0.000152 -0.000000 4.900080 0.356582 0.342485 11 C 0.000005 0.000001 0.000000 0.356582 5.075616 -0.049647 12 C -0.054689 0.005105 0.000000 0.342485 -0.049647 5.003376 13 C -0.001070 -0.000395 -0.000000 0.278207 -0.062695 -0.063280 14 C -0.000001 -0.000000 -0.000000 -0.039677 0.363511 0.005008 15 C -0.000016 -0.000000 0.000000 -0.035144 0.320848 -0.008233 16 C -0.000007 -0.000068 0.000000 -0.052805 -0.000333 -0.005385 17 C 0.000675 -0.000079 -0.000000 -0.041237 -0.003388 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000189 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 -0.000034 -0.000000 0.000008 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 -0.000118 -0.000000 -0.000000 0.000000 0.000000 43 H 0.496876 -0.000000 0.001768 -0.000011 -0.000001 0.000000 44 H -0.000000 0.528595 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001768 -0.000000 0.572282 -0.000137 -0.004754 0.000015 46 H -0.000011 -0.000000 -0.000137 0.561310 0.000014 -0.004813 47 H -0.000001 0.000000 -0.004754 0.000014 0.556623 -0.000141 48 H 0.000000 0.000000 0.000015 -0.004813 -0.000141 0.559246 Mulliken charges: 1 1 S 0.254811 2 F -0.299589 3 F -0.293617 4 O -0.587923 5 N -0.259425 6 N -0.455421 7 N -0.319892 8 N -0.493814 9 N -0.501311 10 C 0.246170 11 C -0.099456 12 C -0.075794 13 C 0.020983 14 C -0.311309 15 C 0.059267 16 C 0.314061 17 C -0.128716 18 C 0.246816 19 C -0.196817 20 C -0.150195 21 C 0.276091 22 C -0.341712 23 C 0.347927 24 C 0.090571 25 C 0.219587 26 C -0.137720 27 C -0.128390 28 C -0.096179 29 C -0.090812 30 C 0.078877 31 C 0.233454 32 H 0.127321 33 H 0.168107 34 H 0.157985 35 H 0.134676 36 H 0.116398 37 H 0.116756 38 H 0.336414 39 H 0.129162 40 H 0.143046 41 H 0.129473 42 H 0.172236 43 H 0.171368 44 H 0.145635 45 H 0.125118 46 H 0.131271 47 H 0.138142 48 H 0.136366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.254811 2 F -0.299589 3 F -0.293617 4 O -0.251509 5 N -0.259425 6 N -0.455421 7 N -0.319892 8 N -0.493814 9 N -0.501311 10 C 0.246170 11 C 0.027865 12 C 0.250298 13 C 0.020983 14 C 0.056521 15 C 0.059267 16 C 0.314061 17 C 0.000446 18 C 0.246816 19 C -0.053770 20 C -0.020721 21 C 0.448328 22 C -0.170343 23 C 0.347927 24 C 0.090571 25 C 0.365222 26 C -0.012602 27 C 0.002881 28 C 0.041963 29 C 0.045554 30 C 0.078877 31 C 0.233454 Electronic spatial extent (au): = 17304.5987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0762 Y= -3.3962 Z= 5.4387 Tot= 8.1781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.5783 YY= -190.7992 ZZ= -167.1975 XY= -6.0283 XZ= 25.8110 YZ= -5.8349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7199 YY= 12.0591 ZZ= 35.6608 XY= -6.0283 XZ= 25.8110 YZ= -5.8349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -602.0639 YYY= 7.1344 ZZZ= -37.7369 XYY= 13.7480 XXY= -150.2440 XXZ= 223.3216 XZZ= -28.0774 YZZ= 14.5318 YYZ= -35.8356 XYZ= 23.3138 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25390.0460 YYYY= -3034.7549 ZZZZ= -1935.2576 XXXY= -816.7316 XXXZ= 1621.2435 YYYX= 347.2072 YYYZ= 56.8877 ZZZX= 29.1240 ZZZY= 162.8148 XXYY= -3884.0539 XXZZ= -3369.0776 YYZZ= -814.0861 XXYZ= 107.1769 YYXZ= 60.0461 ZZXY= -53.2381 N-N= 3.098060435601D+03 E-N=-1.039656308622D+04 KE= 1.781632401302D+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 0.001188492 0.000572488 -0.001396791 2 9 -0.000390312 -0.000068788 -0.001665276 3 9 -0.002484494 -0.000321454 -0.000660849 4 8 0.001581904 0.001393870 -0.002152772 5 7 -0.002061124 0.001239884 0.001069335 6 7 0.000904977 0.000447737 -0.001838846 7 7 -0.000735916 0.001348612 0.000200268 8 7 -0.000331551 0.001455342 -0.001232273 9 7 0.001395662 0.000498498 -0.000672190 10 6 -0.001532481 -0.000873279 0.002414884 11 6 -0.000437457 0.000026095 0.000431026 12 6 0.000184102 -0.001240308 0.000675701 13 6 0.000276209 0.000140743 -0.000630653 14 6 -0.000257840 -0.000067027 0.000465707 15 6 -0.001845924 -0.000904404 0.002472576 16 6 0.000346028 -0.000327584 0.001967680 17 6 0.000565265 -0.000017823 0.000315601 18 6 0.000270202 -0.000069670 0.000721891 19 6 -0.000671083 -0.000070213 -0.000105363 20 6 -0.001024271 0.000051729 -0.000804611 21 6 0.001690838 -0.004567138 0.002638149 22 6 -0.000053935 -0.000213773 0.000021256 23 6 0.003694114 0.000416738 0.001130250 24 6 -0.000623106 -0.000058500 0.000228788 25 6 0.001236579 0.001160926 -0.002881662 26 6 0.000541457 -0.000441706 0.001204759 27 6 0.000480678 0.000133141 -0.000234735 28 6 0.001217780 -0.000077947 0.000756079 29 6 -0.000253256 0.000686933 -0.002098827 30 6 -0.000323484 -0.000125004 0.000182227 31 6 -0.002354367 -0.000758596 0.000935057 32 1 0.000392087 0.000033981 -0.000517405 33 1 -0.000368411 0.000360523 0.000477632 34 1 0.000338281 0.000324529 -0.000229854 35 1 -0.000055622 -0.000513157 -0.000391124 36 1 0.000115996 -0.000054551 -0.000031436 37 1 -0.000121403 0.000121330 -0.000013080 38 1 -0.000841247 -0.000067839 -0.000206201 39 1 -0.000637683 0.000141650 -0.000361278 40 1 0.000088241 -0.000020154 0.000250128 41 1 0.000290765 0.000064403 -0.000236228 42 1 0.000312975 -0.000079213 0.000029992 43 1 0.000005013 -0.000103811 0.000323649 44 1 0.000098668 0.000090484 -0.000310578 45 1 0.000178842 0.000240147 -0.000295410 46 1 0.000823975 0.000358382 -0.000370163 47 1 -0.000388768 -0.000218729 0.000459136 48 1 -0.000425392 -0.000047498 -0.000034165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567138 RMS 0.001025257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003842946 RMS 0.000648730 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=-7.12347186D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07959845 RMS(Int)= 0.00186563 Iteration 2 RMS(Cart)= 0.00352214 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30651 -0.00100 0.00000 -0.00317 -0.00317 3.30334 R2 3.24742 -0.00096 0.00000 -0.00333 -0.00333 3.24409 R3 2.56372 -0.00168 0.00000 -0.00313 -0.00313 2.56059 R4 2.53007 0.00259 0.00000 0.00450 0.00450 2.53457 R5 2.65541 0.00271 0.00000 0.00604 0.00604 2.66145 R6 1.84391 0.00008 0.00000 0.00016 0.00016 1.84407 R7 2.55574 0.00179 0.00000 0.00293 0.00293 2.55867 R8 2.74082 0.00056 0.00000 0.00146 0.00146 2.74228 R9 2.53707 -0.00231 0.00000 -0.00418 -0.00418 2.53289 R10 2.44148 0.00256 0.00000 0.00390 0.00390 2.44538 R11 2.60640 0.00156 0.00000 0.00336 0.00336 2.60976 R12 2.49500 -0.00094 0.00000 -0.00159 -0.00159 2.49341 R13 2.49068 0.00384 0.00000 0.00639 0.00638 2.49707 R14 2.55610 0.00146 0.00000 0.00295 0.00295 2.55904 R15 2.18616 0.00163 0.00000 0.00125 0.00125 2.18741 R16 2.94820 0.00071 0.00000 0.00266 0.00266 2.95086 R17 2.92079 0.00041 0.00000 0.00145 0.00145 2.92224 R18 2.90039 0.00012 0.00000 0.00040 0.00040 2.90079 R19 2.89413 0.00027 0.00000 0.00092 0.00092 2.89505 R20 2.84817 0.00081 0.00000 0.00257 0.00257 2.85074 R21 2.06669 -0.00061 0.00000 -0.00176 -0.00176 2.06493 R22 2.06192 -0.00023 0.00000 -0.00067 -0.00067 2.06125 R23 2.05737 -0.00044 0.00000 -0.00125 -0.00125 2.05612 R24 2.62844 0.00037 0.00000 0.00079 0.00079 2.62923 R25 2.63365 0.00055 0.00000 0.00120 0.00120 2.63485 R26 2.05870 0.00004 0.00000 0.00010 0.00010 2.05880 R27 2.06303 -0.00008 0.00000 -0.00024 -0.00024 2.06279 R28 2.06400 -0.00015 0.00000 -0.00044 -0.00044 2.06355 R29 2.61071 0.00000 0.00000 -0.00001 -0.00001 2.61070 R30 2.62493 0.00018 0.00000 0.00040 0.00040 2.62533 R31 2.04602 -0.00012 0.00000 -0.00034 -0.00034 2.04568 R32 2.57953 -0.00017 0.00000 -0.00048 -0.00048 2.57905 R33 2.78608 0.00026 0.00000 0.00074 0.00074 2.78682 R34 2.61603 -0.00005 0.00000 -0.00013 -0.00013 2.61590 R35 2.04514 0.00013 0.00000 0.00037 0.00037 2.04551 R36 2.61407 0.00003 0.00000 0.00005 0.00005 2.61412 R37 2.04672 0.00013 0.00000 0.00036 0.00036 2.04708 R38 2.04240 -0.00007 0.00000 -0.00019 -0.00019 2.04221 R39 2.03919 0.00026 0.00000 0.00071 0.00071 2.03991 R40 2.64219 0.00098 0.00000 0.00214 0.00214 2.64433 R41 2.64170 0.00135 0.00000 0.00292 0.00292 2.64462 R42 2.04172 0.00028 0.00000 0.00079 0.00079 2.04251 R43 2.61431 -0.00030 0.00000 -0.00061 -0.00061 2.61370 R44 2.04913 -0.00036 0.00000 -0.00102 -0.00102 2.04811 R45 2.61608 -0.00050 0.00000 -0.00105 -0.00105 2.61502 R46 2.04675 -0.00049 0.00000 -0.00138 -0.00138 2.04537 R47 2.64129 0.00103 0.00000 0.00226 0.00226 2.64355 R48 2.04833 -0.00007 0.00000 -0.00020 -0.00020 2.04813 R49 2.63981 0.00065 0.00000 0.00141 0.00141 2.64122 R50 2.04852 0.00000 0.00000 0.00001 0.00001 2.04853 R51 2.71133 -0.00101 0.00000 -0.00251 -0.00251 2.70882 A1 1.55794 0.00111 0.00000 0.00335 0.00336 1.56130 A2 1.88320 -0.00056 0.00000 -0.00349 -0.00349 1.87970 A3 2.09959 -0.00035 0.00000 -0.00104 -0.00104 2.09854 A4 1.90552 0.00066 0.00000 0.00205 0.00204 1.90757 A5 2.27729 -0.00030 0.00000 -0.00081 -0.00082 2.27647 A6 1.96006 -0.00071 0.00000 -0.00138 -0.00137 1.95868 A7 1.79368 0.00148 0.00000 0.00492 0.00492 1.79859 A8 1.79198 0.00120 0.00000 0.00685 0.00684 1.79882 A9 1.87211 0.00078 0.00000 0.00718 0.00719 1.87930 A10 1.90330 -0.00023 0.00000 -0.00127 -0.00128 1.90201 A11 1.93003 -0.00048 0.00000 -0.00497 -0.00497 1.92506 A12 1.92196 -0.00025 0.00000 -0.00001 -0.00001 1.92195 A13 1.90718 -0.00026 0.00000 -0.00157 -0.00157 1.90561 A14 1.92849 0.00045 0.00000 0.00081 0.00080 1.92929 A15 1.93936 0.00033 0.00000 0.00466 0.00462 1.94398 A16 1.96875 0.00031 0.00000 0.00622 0.00619 1.97494 A17 1.85560 -0.00019 0.00000 -0.00379 -0.00377 1.85183 A18 1.91554 -0.00009 0.00000 0.00301 0.00296 1.91850 A19 1.90749 -0.00037 0.00000 -0.00833 -0.00832 1.89917 A20 1.87430 -0.00004 0.00000 -0.00284 -0.00282 1.87147 A21 1.94802 -0.00056 0.00000 -0.00230 -0.00230 1.94573 A22 1.89406 -0.00039 0.00000 -0.00597 -0.00596 1.88810 A23 1.87712 0.00034 0.00000 0.00303 0.00303 1.88016 A24 1.89199 0.00063 0.00000 0.00376 0.00375 1.89574 A25 1.94192 0.00026 0.00000 0.00356 0.00355 1.94547 A26 1.91003 -0.00030 0.00000 -0.00242 -0.00243 1.90760 A27 2.14396 -0.00053 0.00000 -0.00220 -0.00220 2.14176 A28 2.10898 0.00052 0.00000 0.00200 0.00200 2.11098 A29 2.03021 0.00001 0.00000 0.00019 0.00019 2.03040 A30 1.91615 0.00097 0.00000 0.00683 0.00683 1.92298 A31 1.93378 -0.00002 0.00000 -0.00039 -0.00039 1.93339 A32 1.92208 -0.00023 0.00000 -0.00194 -0.00194 1.92014 A33 1.90116 -0.00039 0.00000 -0.00144 -0.00145 1.89971 A34 1.89825 -0.00031 0.00000 -0.00136 -0.00136 1.89689 A35 1.89181 -0.00005 0.00000 -0.00184 -0.00184 1.88997 A36 1.98331 -0.00057 0.00000 -0.00165 -0.00166 1.98165 A37 2.11247 -0.00015 0.00000 -0.00100 -0.00102 2.11145 A38 2.18722 0.00072 0.00000 0.00246 0.00244 2.18966 A39 2.07777 -0.00007 0.00000 -0.00031 -0.00032 2.07745 A40 2.04369 0.00009 0.00000 0.00035 0.00035 2.04403 A41 2.16173 -0.00002 0.00000 -0.00004 -0.00005 2.16168 A42 2.13040 0.00005 0.00000 0.00041 0.00041 2.13080 A43 2.05280 0.00071 0.00000 0.00435 0.00434 2.05714 A44 2.09996 -0.00075 0.00000 -0.00472 -0.00472 2.09524 A45 1.99889 0.00018 0.00000 0.00078 0.00077 1.99966 A46 2.07043 0.00145 0.00000 0.00574 0.00574 2.07617 A47 2.21384 -0.00162 0.00000 -0.00649 -0.00649 2.20735 A48 2.04624 -0.00027 0.00000 -0.00128 -0.00128 2.04495 A49 2.11365 -0.00010 0.00000 -0.00083 -0.00083 2.11282 A50 2.12329 0.00037 0.00000 0.00211 0.00211 2.12541 A51 2.06987 -0.00047 0.00000 -0.00205 -0.00205 2.06782 A52 2.12445 -0.00013 0.00000 -0.00124 -0.00124 2.12321 A53 2.08887 0.00060 0.00000 0.00329 0.00329 2.09216 A54 1.93061 -0.00142 0.00000 -0.00577 -0.00578 1.92484 A55 2.14278 0.00045 0.00000 0.00125 0.00125 2.14403 A56 2.20978 0.00097 0.00000 0.00452 0.00452 2.21430 A57 1.92455 -0.00001 0.00000 -0.00109 -0.00110 1.92346 A58 2.11170 -0.00022 0.00000 -0.00086 -0.00086 2.11084 A59 2.24692 0.00023 0.00000 0.00195 0.00195 2.24887 A60 2.06981 -0.00020 0.00000 -0.00078 -0.00078 2.06903 A61 2.08544 -0.00050 0.00000 -0.00199 -0.00199 2.08346 A62 2.12793 0.00070 0.00000 0.00277 0.00277 2.13070 A63 2.12595 -0.00137 0.00000 -0.00551 -0.00551 2.12044 A64 2.08228 0.00130 0.00000 0.00515 0.00515 2.08742 A65 2.07496 0.00007 0.00000 0.00036 0.00036 2.07532 A66 2.00294 -0.00191 0.00000 -0.00801 -0.00801 1.99493 A67 2.12486 0.00077 0.00000 0.00282 0.00282 2.12768 A68 2.15538 0.00115 0.00000 0.00518 0.00518 2.16056 A69 2.10874 -0.00014 0.00000 -0.00050 -0.00050 2.10824 A70 2.09871 0.00027 0.00000 0.00149 0.00149 2.10020 A71 2.07569 -0.00013 0.00000 -0.00098 -0.00098 2.07472 A72 2.10611 0.00042 0.00000 0.00194 0.00194 2.10805 A73 2.07015 0.00065 0.00000 0.00434 0.00434 2.07449 A74 2.10693 -0.00106 0.00000 -0.00629 -0.00629 2.10064 A75 2.09225 -0.00052 0.00000 -0.00219 -0.00219 2.09006 A76 2.10212 -0.00039 0.00000 -0.00296 -0.00296 2.09916 A77 2.08881 0.00091 0.00000 0.00515 0.00515 2.09397 A78 2.09453 -0.00099 0.00000 -0.00441 -0.00441 2.09011 A79 2.10055 0.00006 0.00000 -0.00053 -0.00053 2.10002 A80 2.08811 0.00094 0.00000 0.00494 0.00494 2.09305 A81 2.08978 0.00117 0.00000 0.00480 0.00480 2.09458 A82 2.09480 -0.00033 0.00000 -0.00137 -0.00137 2.09343 A83 2.09861 -0.00084 0.00000 -0.00343 -0.00343 2.09518 A84 3.14009 0.00007 0.00000 0.00385 0.00385 3.14394 A85 3.14109 -0.00000 0.00000 -0.00028 -0.00028 3.14081 D1 0.00629 -0.00002 0.00000 0.00005 0.00005 0.00634 D2 3.12818 -0.00015 0.00000 -0.01015 -0.01013 3.11805 D3 -0.00516 0.00005 0.00000 0.00217 0.00218 -0.00298 D4 3.13090 0.00003 0.00000 0.00103 0.00103 3.13193 D5 -2.78602 -0.00052 0.00000 -0.02920 -0.02920 -2.81522 D6 -0.70495 -0.00050 0.00000 -0.02582 -0.02582 -0.73077 D7 1.41895 -0.00040 0.00000 -0.02882 -0.02881 1.39014 D8 3.10657 -0.00004 0.00000 -0.00089 -0.00091 3.10566 D9 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-0.00399 -0.00400 -3.14067 D28 -0.00693 -0.00001 0.00000 -0.00064 -0.00063 -0.00756 D29 3.13875 -0.00000 0.00000 0.00035 0.00035 3.13910 D30 -0.88467 -0.00029 0.00000 -0.05400 -0.05400 -0.93867 D31 1.27491 0.00007 0.00000 -0.04183 -0.04182 1.23309 D32 -2.95850 0.00008 0.00000 -0.04424 -0.04424 -3.00273 D33 -2.95370 -0.00033 0.00000 -0.05667 -0.05669 -3.01039 D34 -0.79412 0.00004 0.00000 -0.04451 -0.04450 -0.83862 D35 1.25566 0.00005 0.00000 -0.04691 -0.04692 1.20874 D36 1.20819 -0.00056 0.00000 -0.05665 -0.05666 1.15153 D37 -2.91541 -0.00019 0.00000 -0.04449 -0.04448 -2.95989 D38 -0.86564 -0.00018 0.00000 -0.04689 -0.04689 -0.91253 D39 1.18283 -0.00075 0.00000 -0.06175 -0.06176 1.12107 D40 -0.90227 -0.00033 0.00000 -0.05541 -0.05541 -0.95768 D41 -3.00337 -0.00052 0.00000 -0.05703 -0.05703 -3.06040 D42 -3.05056 -0.00009 0.00000 -0.05380 -0.05381 -3.10437 D43 1.14752 0.00032 0.00000 -0.04746 -0.04746 1.10006 D44 -0.95358 0.00013 0.00000 -0.04908 -0.04908 -1.00266 D45 -0.94201 -0.00028 0.00000 -0.05526 -0.05526 -0.99727 D46 -3.02711 0.00013 0.00000 -0.04891 -0.04891 -3.07602 D47 1.15498 -0.00006 0.00000 -0.05053 -0.05053 1.10445 D48 -3.07236 -0.00005 0.00000 -0.08064 -0.08063 3.13019 D49 0.07881 -0.00003 0.00000 -0.07963 -0.07963 -0.00082 D50 1.15397 -0.00056 0.00000 -0.08550 -0.08551 1.06846 D51 -1.97805 -0.00054 0.00000 -0.08450 -0.08450 -2.06255 D52 -0.96337 -0.00036 0.00000 -0.08498 -0.08498 -1.04835 D53 2.18780 -0.00035 0.00000 -0.08397 -0.08397 2.10383 D54 1.11924 0.00032 0.00000 0.01198 0.01199 1.13123 D55 -0.98142 0.00018 0.00000 0.00958 0.00958 -0.97184 D56 -3.07428 0.00040 0.00000 0.01338 0.01338 -3.06090 D57 -1.07039 -0.00026 0.00000 -0.00157 -0.00158 -1.07197 D58 3.11213 -0.00039 0.00000 -0.00398 -0.00398 3.10815 D59 1.01928 -0.00018 0.00000 -0.00018 -0.00018 1.01909 D60 -3.12157 0.00006 0.00000 0.00500 0.00500 -3.11657 D61 1.06095 -0.00008 0.00000 0.00260 0.00260 1.06355 D62 -1.03191 0.00014 0.00000 0.00639 0.00639 -1.02552 D63 1.94734 -0.00013 0.00000 0.00194 0.00194 1.94928 D64 -1.21638 -0.00029 0.00000 -0.00956 -0.00957 -1.22595 D65 -2.16316 0.00045 0.00000 0.01481 0.01482 -2.14834 D66 0.95631 0.00030 0.00000 0.00331 0.00331 0.95962 D67 -0.09138 -0.00006 0.00000 0.00485 0.00485 -0.08653 D68 3.02808 -0.00021 0.00000 -0.00665 -0.00666 3.02143 D69 0.00547 -0.00019 0.00000 -0.00808 -0.00808 -0.00261 D70 -3.13648 -0.00003 0.00000 -0.00096 -0.00096 -3.13745 D71 3.13789 -0.00021 0.00000 -0.00903 -0.00903 3.12886 D72 -0.00406 -0.00004 0.00000 -0.00192 -0.00192 -0.00598 D73 3.13577 0.00003 0.00000 0.00149 0.00149 3.13727 D74 0.00338 -0.00008 0.00000 -0.00380 -0.00381 -0.00043 D75 0.00316 0.00005 0.00000 0.00245 0.00245 0.00561 D76 -3.12924 -0.00006 0.00000 -0.00284 -0.00285 -3.13209 D77 -3.14014 0.00017 0.00000 0.00745 0.00745 -3.13269 D78 0.00180 0.00014 0.00000 0.00607 0.00607 0.00788 D79 0.00181 0.00001 0.00000 0.00046 0.00046 0.00227 D80 -3.13944 -0.00002 0.00000 -0.00092 -0.00092 -3.14035 D81 -0.00013 -0.00003 0.00000 -0.00155 -0.00155 -0.00169 D82 -3.14130 -0.00003 0.00000 -0.00143 -0.00143 3.14046 D83 3.13202 0.00009 0.00000 0.00392 0.00391 3.13593 D84 -0.00915 0.00009 0.00000 0.00405 0.00404 -0.00511 D85 0.00333 -0.00007 0.00000 -0.00396 -0.00397 -0.00064 D86 -3.13218 -0.00005 0.00000 -0.00270 -0.00269 -3.13487 D87 3.13715 0.00000 0.00000 0.00047 0.00046 3.13760 D88 0.00164 0.00003 0.00000 0.00173 0.00173 0.00337 D89 -3.01871 0.00002 0.00000 0.00081 0.00081 -3.01790 D90 0.12414 0.00002 0.00000 0.00072 0.00072 0.12486 D91 0.13094 -0.00005 0.00000 -0.00376 -0.00376 0.12718 D92 -3.00939 -0.00006 0.00000 -0.00385 -0.00385 -3.01325 D93 3.14113 0.00002 0.00000 0.00082 0.00081 -3.14124 D94 0.00153 0.00001 0.00000 0.00057 0.00057 0.00210 D95 -0.00081 0.00005 0.00000 0.00220 0.00220 0.00139 D96 -3.14042 0.00004 0.00000 0.00195 0.00196 -3.13846 D97 3.14127 -0.00001 0.00000 -0.00029 -0.00028 3.14098 D98 -0.00233 0.00000 0.00000 -0.00004 -0.00004 -0.00237 D99 -0.00075 -0.00001 0.00000 -0.00040 -0.00041 -0.00115 D100 3.13884 -0.00000 0.00000 -0.00016 -0.00016 3.13868 D101 -3.13413 -0.00002 0.00000 -0.00078 -0.00078 -3.13491 D102 0.01692 -0.00006 0.00000 -0.00247 -0.00247 0.01445 D103 0.00621 -0.00002 0.00000 -0.00068 -0.00068 0.00553 D104 -3.12593 -0.00005 0.00000 -0.00237 -0.00237 -3.12830 D105 3.13494 0.00003 0.00000 0.00122 0.00122 3.13616 D106 -0.00552 0.00004 0.00000 0.00191 0.00192 -0.00360 D107 -0.00543 0.00002 0.00000 0.00113 0.00113 -0.00430 D108 3.13730 0.00004 0.00000 0.00183 0.00183 3.13913 D109 -0.00280 -0.00001 0.00000 -0.00025 -0.00025 -0.00305 D110 -3.14010 -0.00002 0.00000 -0.00078 -0.00078 -3.14088 D111 3.12946 0.00003 0.00000 0.00143 0.00143 3.13089 D112 -0.00784 0.00002 0.00000 0.00090 0.00090 -0.00694 D113 0.00126 -0.00001 0.00000 -0.00065 -0.00065 0.00061 D114 -3.13953 0.00000 0.00000 0.00017 0.00016 -3.13937 D115 -3.14149 -0.00003 0.00000 -0.00136 -0.00135 3.14034 D116 0.00091 -0.00001 0.00000 -0.00054 -0.00054 0.00037 D117 -0.00146 0.00002 0.00000 0.00073 0.00073 -0.00073 D118 -3.14104 -0.00000 0.00000 -0.00018 -0.00018 -3.14122 D119 3.13586 0.00003 0.00000 0.00124 0.00124 3.13711 D120 -0.00371 0.00001 0.00000 0.00033 0.00033 -0.00338 D121 0.00223 -0.00001 0.00000 -0.00029 -0.00029 0.00194 D122 -3.14138 0.00001 0.00000 0.00063 0.00063 -3.14075 D123 -3.14016 -0.00002 0.00000 -0.00110 -0.00110 -3.14126 D124 -0.00059 -0.00000 0.00000 -0.00018 -0.00019 -0.00077 Item Value Threshold Converged? Maximum Force 0.003843 0.000002 NO RMS Force 0.000649 0.000001 NO Maximum Displacement 0.481273 0.000006 NO RMS Displacement 0.079957 0.000004 NO Predicted change in Energy=-3.898615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762453 -1.724986 2.592270 2 9 0 -3.540999 -1.254588 1.705911 3 9 0 -6.991338 -1.153638 -1.450371 4 8 0 -0.872032 0.281966 -1.235043 5 7 0 -2.109259 2.061242 0.705916 6 7 0 1.534463 -1.020866 0.258747 7 7 0 -1.738717 2.751989 -0.398106 8 7 0 -3.434956 3.795862 0.640420 9 7 0 8.612879 0.980798 -1.693189 10 6 0 -1.566125 -0.213248 -0.114091 11 6 0 -0.898528 -1.563194 0.298610 12 6 0 -1.453674 0.810348 1.039559 13 6 0 -3.038196 -0.466054 -0.468238 14 6 0 -0.827806 -2.535573 -0.883120 15 6 0 0.472839 -1.386759 0.901880 16 6 0 -3.956160 -0.969907 0.447879 17 6 0 -3.521892 -0.207785 -1.750195 18 6 0 2.648991 -0.975977 1.073026 19 6 0 -5.284289 -1.210749 0.153482 20 6 0 -4.848053 -0.432627 -2.097758 21 6 0 -3.122051 2.699642 1.308602 22 6 0 2.417657 -1.326702 2.371519 23 6 0 -5.707059 -0.930514 -1.134521 24 6 0 3.941038 -0.565177 0.492804 25 6 0 -2.565080 3.780621 -0.397322 26 6 0 5.129377 -0.640407 1.227847 27 6 0 3.987727 -0.086922 -0.821585 28 6 0 6.332143 -0.243819 0.671907 29 6 0 5.185794 0.311185 -1.388220 30 6 0 6.365135 0.235336 -0.641964 31 6 0 7.609463 0.647040 -1.222407 32 1 0 -1.539195 -1.994213 1.071780 33 1 0 -0.397987 1.016977 1.220104 34 1 0 -1.907391 0.431974 1.953252 35 1 0 -0.172970 -2.138377 -1.657957 36 1 0 -1.819237 -2.699693 -1.309359 37 1 0 -0.433616 -3.498504 -0.551740 38 1 0 -1.073074 1.233784 -1.311778 39 1 0 -2.826475 0.176403 -2.485491 40 1 0 -5.960067 -1.602945 0.902596 41 1 0 -5.216599 -0.228476 -3.095737 42 1 0 -3.586645 2.337731 2.214729 43 1 0 3.112892 -1.366500 3.196337 44 1 0 -2.532671 4.540033 -1.165745 45 1 0 5.121760 -1.018793 2.243434 46 1 0 3.068450 -0.031231 -1.390213 47 1 0 7.247632 -0.306309 1.248663 48 1 0 5.213047 0.682426 -2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418892 0.000000 3 F 8.763029 4.677301 0.000000 4 O 4.620360 4.258355 6.289136 0.000000 5 N 5.112787 3.747613 6.230548 2.909274 0.000000 6 N 2.556778 5.282918 8.696436 3.117691 4.793335 7 N 5.936455 4.871115 6.629571 2.748203 1.353992 8 N 7.204701 5.162709 6.443355 4.736391 2.184185 9 N 9.344282 12.816691 15.751392 9.521649 11.040259 10 C 3.877115 2.880439 5.665944 1.408379 2.478046 11 C 2.836532 3.009715 6.352087 2.399460 3.842955 12 C 3.708106 3.010799 6.381435 2.406513 1.451153 13 C 5.039499 2.366753 4.130944 2.416565 2.937480 14 C 3.906957 3.963006 6.341975 2.839776 5.029698 15 C 1.748054 4.095708 7.829519 3.026510 4.312116 16 C 5.237735 1.355008 3.584609 3.729779 3.558861 17 C 6.286057 3.611209 3.608544 2.743537 3.629944 18 C 2.535378 6.228494 9.966696 4.393996 5.656891 19 C 6.540277 2.334742 2.342994 4.860474 4.592594 20 C 7.425923 4.105107 2.352156 4.130818 4.645531 21 C 6.026152 3.996162 6.118095 4.168677 1.340348 22 C 1.716701 5.996150 10.157066 5.139762 5.894521 23 C 7.508312 3.586767 1.341238 4.985749 5.028118 24 C 3.982000 7.611031 11.119311 5.183508 6.599212 25 C 7.093789 5.543405 6.711750 3.976025 2.093124 26 C 4.701913 8.705239 12.423687 6.552367 7.743977 27 C 4.973938 8.027041 11.048671 4.891246 6.642372 28 C 6.074792 9.978465 13.522093 7.470814 8.750528 29 C 6.289376 9.390539 12.265077 6.059833 7.788833 30 C 6.759673 10.289018 13.452812 7.261578 8.773031 31 C 8.189006 11.684350 14.713185 8.489358 10.008594 32 H 2.771634 2.226295 6.065780 3.308705 4.111636 33 H 3.278387 3.908266 7.437425 2.606282 2.069622 34 H 3.491259 2.361005 6.320232 3.355547 2.061823 35 H 4.371538 4.841519 6.892238 2.554526 5.193641 36 H 4.778900 3.760937 5.400075 3.129378 5.178026 37 H 3.802729 4.448367 7.022083 3.866660 5.941401 38 H 5.231164 4.624834 6.383169 0.975840 2.414426 39 H 6.502257 4.486215 4.492947 2.322630 3.775194 40 H 6.932689 2.572656 2.608036 5.831851 5.319179 41 H 8.387016 5.188098 2.590917 4.753734 5.417650 42 H 5.963461 3.628462 6.100374 4.847290 2.129703 43 H 2.453155 6.819689 11.123519 6.183380 6.724766 44 H 8.014424 6.545286 7.237308 4.570959 3.134772 45 H 4.429893 8.682622 12.664499 7.051051 8.008634 46 H 4.903733 7.400500 10.122389 3.955954 5.964970 47 H 6.773143 10.839874 14.517267 8.511393 9.667021 48 H 7.112632 9.863871 12.378692 6.209710 8.074865 6 7 8 9 10 6 N 0.000000 7 N 5.037816 0.000000 8 N 6.931209 2.246204 0.000000 9 N 7.610564 10.581582 12.590498 0.000000 10 C 3.225662 2.983803 4.487179 10.369735 0.000000 11 C 2.493021 4.451082 5.938836 10.045199 1.561526 12 C 3.590539 2.432714 3.605285 10.432280 1.546383 13 C 4.663210 3.471219 4.421591 11.804297 1.535032 14 C 3.029606 5.387328 7.014661 10.106809 2.555331 15 C 1.294042 4.869309 6.496058 8.865662 2.562557 16 C 5.494115 4.414210 4.798049 12.898455 2.569166 17 C 5.501243 3.710542 4.663881 12.192975 2.549881 18 C 1.381027 5.942553 7.744159 6.859218 4.445019 19 C 6.822208 5.345898 5.359412 14.189586 3.858932 20 C 6.829030 4.764301 5.232072 13.540979 3.841109 21 C 6.052065 2.197545 1.321391 12.234123 3.595815 22 C 2.310275 6.448409 7.968089 7.760617 4.825822 23 C 7.374890 5.463595 5.536379 14.457726 4.324707 24 C 2.460496 6.637539 8.570048 5.384672 5.551668 25 C 6.347516 1.319455 1.354188 11.595907 4.126635 26 C 3.742634 7.830886 9.662988 4.826545 6.842003 27 C 2.838639 6.405537 8.503510 4.826153 5.600158 28 C 4.877729 8.675170 10.569590 3.506440 7.937340 29 C 4.221265 7.408556 9.517126 3.505181 6.891070 30 C 5.071954 8.489136 10.505409 2.590972 7.961455 31 C 6.471580 9.617627 11.634620 1.157529 9.282234 32 H 3.325026 4.972605 6.107778 10.934365 2.139826 33 H 2.968395 2.725147 4.157092 9.470179 2.158257 34 H 4.102249 3.307538 3.920807 11.147817 2.192415 35 H 2.799628 5.287198 7.151103 9.323177 2.833818 36 H 4.065061 5.527902 6.971687 11.068982 2.770405 37 H 3.266331 6.387139 7.977283 10.159041 3.502430 38 H 3.788039 1.892834 3.994221 9.696760 1.942023 39 H 5.289809 3.489131 4.821000 11.494938 2.713641 40 H 7.544623 6.202989 5.965906 15.026130 4.719284 41 H 7.580058 5.315642 5.773077 13.952918 4.713428 42 H 6.428980 3.226973 2.151186 12.881827 4.001675 43 H 3.352660 7.308904 8.721066 7.724450 5.846547 44 H 7.035222 2.101604 2.151777 11.711944 4.963252 45 H 4.099718 8.262122 9.948263 5.628790 7.136850 46 H 2.459992 5.642645 7.814371 5.644173 4.810499 47 H 5.842159 9.634288 11.459295 3.489274 8.918972 48 H 4.851379 7.526162 9.683191 3.486613 7.212060 11 12 13 14 15 11 C 0.000000 12 C 2.547723 0.000000 13 C 2.523876 2.532461 0.000000 14 C 1.531995 3.909423 3.056282 0.000000 15 C 1.508546 2.925352 3.879727 2.489513 0.000000 16 C 3.118234 3.127591 1.391329 3.742922 4.471679 17 C 3.593991 3.618956 1.394302 3.664494 4.937748 18 C 3.678238 4.474811 5.914356 4.283335 2.221186 19 C 4.402292 4.420811 2.446639 4.763397 5.808236 20 C 4.755997 4.786392 2.435577 4.696820 6.182240 21 C 4.912831 2.534817 3.631229 6.121657 5.457777 22 C 3.917903 4.618258 6.210577 4.752586 2.438393 23 C 5.057284 5.084142 2.789711 5.142619 6.522747 24 C 4.945215 5.594098 7.045788 5.340178 3.587582 25 C 5.640752 3.481720 4.273537 6.568746 6.133408 26 C 6.168521 6.743642 8.343641 6.598171 4.727223 27 C 5.225869 5.820464 7.045011 5.402687 4.124845 28 C 7.359532 7.865456 9.442064 7.676921 5.974165 29 C 6.586173 7.087018 8.311707 6.672521 5.508133 30 C 7.541896 8.018226 9.431053 7.711971 6.303476 31 C 8.921017 9.342570 10.732212 9.023948 7.718830 32 H 1.092713 2.806049 2.637030 2.149600 2.108588 33 H 2.785135 1.090765 3.467071 4.150772 2.576344 34 H 2.781428 1.088054 2.819360 4.244626 3.174691 35 H 2.164585 4.196638 3.524431 1.089471 2.744953 36 H 2.173683 4.239273 2.680016 1.091582 3.444849 37 H 2.164408 4.705204 3.998319 1.091986 2.719217 38 H 3.232167 2.419285 2.731796 3.801573 3.762629 39 H 3.807151 3.835680 2.127648 3.730561 4.980284 40 H 5.097603 5.113738 3.421847 5.513500 6.436538 41 H 5.652327 5.686776 3.421350 5.429537 7.049274 42 H 5.110255 2.874628 3.919225 6.399762 5.663462 43 H 4.952474 5.499444 7.216356 5.791183 3.497831 44 H 6.485688 4.465216 5.079664 7.283588 6.959528 45 H 6.350006 6.930470 8.616470 6.890086 4.852590 46 H 4.575582 5.202082 6.191141 4.659365 3.718648 47 H 8.297125 8.775157 10.429358 8.644467 6.869167 48 H 7.050597 7.505715 8.553260 7.011963 6.139660 16 17 18 19 20 16 C 0.000000 17 C 2.366632 0.000000 18 C 6.634671 6.829384 0.000000 19 C 1.381522 2.781360 7.989844 0.000000 20 C 2.750347 1.389265 8.158110 2.421540 0.000000 21 C 3.860333 4.239014 6.846210 4.615272 4.938975 22 C 6.667326 7.315651 1.364774 8.015804 8.576966 23 C 2.360337 2.382509 8.642852 1.384275 1.383332 24 C 7.907690 7.800904 1.474721 9.254111 9.163880 25 C 5.021651 4.318928 7.209278 5.710626 5.084772 26 C 9.124905 9.159713 2.507766 10.484464 10.519122 27 C 8.092993 7.567780 2.484388 9.390635 8.934155 28 C 10.316326 10.147408 3.776581 11.668129 11.519700 29 C 9.412108 8.730645 3.761634 10.691856 10.086366 30 C 10.448421 9.958807 4.268278 11.765755 11.327008 31 C 11.796949 11.176598 5.701709 13.099363 12.534816 32 H 2.698180 3.884065 4.310186 3.934822 4.840771 33 H 4.147847 4.481239 3.643840 5.475070 5.736955 34 H 2.903252 4.090407 4.849509 4.164271 5.079932 35 H 4.484684 3.866648 4.095474 5.501580 4.995939 36 H 3.262895 3.050078 5.349019 4.045176 3.864568 37 H 4.449871 4.669322 4.301798 5.409269 5.592586 38 H 4.032968 2.875246 4.942074 5.084984 4.200614 39 H 3.345874 1.082527 6.631119 3.863835 2.146633 40 H 2.150151 3.863738 8.633540 1.082435 3.407102 41 H 3.833489 2.164011 8.933355 3.395123 1.083266 42 H 3.768126 4.712162 7.153132 4.440997 5.278597 43 H 7.594919 8.356504 2.208203 8.932854 9.606050 44 H 5.915196 4.884867 7.892280 6.510243 5.563901 45 H 9.253920 9.556125 2.736106 10.615583 10.889752 46 H 7.321532 6.602527 2.671336 8.575693 7.958188 47 H 11.251958 11.179692 4.650463 12.612156 12.550700 48 H 9.744287 8.804667 4.629328 10.969543 10.127403 21 22 23 24 25 21 C 0.000000 22 C 6.930339 0.000000 23 C 5.082238 8.857782 0.000000 24 C 7.823797 2.535781 9.791192 0.000000 25 C 2.094972 7.653685 5.710542 7.874507 0.000000 26 C 8.902163 3.021988 11.094741 1.399320 9.021714 27 C 7.927899 3.768035 9.736450 1.399474 7.620838 28 C 9.922255 4.402785 12.193323 2.419242 9.823439 29 C 9.055268 4.947818 10.966332 2.419851 8.549557 30 C 9.994209 5.206114 12.138357 2.793701 9.611329 31 C 11.215372 6.615649 13.409928 4.227145 10.678082 32 H 4.959213 4.218005 4.834285 5.693005 6.046438 33 H 3.203080 3.840109 6.125621 4.675395 3.866534 34 H 2.652036 4.687636 5.082145 6.109938 4.143814 35 H 6.395622 4.858688 5.688502 4.901612 6.507375 36 H 6.140347 5.777996 4.275012 6.401931 6.586544 37 H 7.007536 4.625141 5.894354 5.369644 7.586345 38 H 3.635029 5.684010 5.117560 5.624420 3.090096 39 H 4.566096 7.304163 3.368702 7.430976 4.173627 40 H 5.170244 8.510012 2.160098 9.963773 6.496037 41 H 5.688515 9.454039 2.140041 9.841408 5.512246 42 H 1.080691 7.035929 5.137612 8.249722 3.154098 43 H 7.679295 1.079472 9.835545 2.938884 8.464432 44 H 3.139555 8.452016 6.324919 8.409689 1.080848 45 H 9.091815 2.724589 11.343795 2.159763 9.439040 46 H 7.284475 4.031427 8.825171 2.142956 6.874061 47 H 10.796743 5.062674 13.186858 3.401749 10.756467 48 H 9.345791 5.888867 11.111607 3.402875 8.610124 26 27 28 29 30 26 C 0.000000 27 C 2.410370 0.000000 28 C 1.383112 2.784139 0.000000 29 C 2.784334 1.383810 2.422039 0.000000 30 C 2.406287 2.405865 1.398905 1.397676 0.000000 31 C 3.716462 3.717033 2.452265 2.452440 1.433445 32 H 6.806393 6.145686 8.073521 7.522761 8.389651 33 H 5.770505 4.962013 6.869118 6.203234 7.058192 34 H 7.154881 6.536160 8.365911 7.841767 8.672284 35 H 6.219860 4.713744 7.164783 5.898260 7.029480 36 H 7.678626 6.386339 8.740808 7.625094 8.720307 37 H 6.502502 5.591063 7.606957 6.840410 7.757108 38 H 6.959359 5.253214 7.807404 6.326963 7.534753 39 H 8.817688 7.019349 9.696702 8.088178 9.374847 40 H 11.135889 10.209296 12.369272 11.538716 12.556893 41 H 11.220618 9.482163 12.147791 10.555408 11.847898 42 H 9.263492 8.512887 10.364703 9.697619 10.564974 43 H 2.910047 4.306548 4.242256 5.303745 5.279727 44 H 9.553702 8.002671 10.239489 8.803826 9.898268 45 H 1.083813 3.398346 2.129626 3.868056 3.382949 46 H 3.387145 1.082362 3.866423 2.144854 3.391028 47 H 2.144542 3.867951 1.083823 3.403767 2.155609 48 H 3.868360 2.145870 3.403810 1.084035 2.154118 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.379855 3.223604 0.000000 34 H 10.035018 2.607479 1.777087 0.000000 35 H 8.277350 3.055948 4.276696 4.759806 0.000000 36 H 10.005427 2.499190 4.715058 4.523245 1.773919 37 H 9.073393 2.474067 4.850800 4.888318 1.772455 38 H 8.702799 4.039626 2.629291 3.464016 3.507349 39 H 10.522627 4.361518 4.509496 4.540096 3.617196 40 H 13.917982 4.441377 6.156422 4.654992 6.350875 41 H 12.991680 5.831752 6.587614 6.072837 5.581498 42 H 11.833223 4.925863 3.591826 2.553463 6.832746 43 H 6.618065 5.152638 4.681103 5.475674 5.912432 44 H 10.863770 6.977814 4.760366 5.195698 7.100115 45 H 4.579925 6.833193 5.971530 7.183167 6.671468 46 H 4.594454 5.580779 4.464155 6.012679 3.875378 47 H 2.673197 8.949225 7.759342 9.211729 8.177423 48 H 2.673156 8.053229 6.689299 8.352809 6.125862 36 37 38 39 40 36 H 0.000000 37 H 1.769754 0.000000 38 H 4.003624 4.835402 0.000000 39 H 3.266458 4.792714 2.360099 0.000000 40 H 4.821004 6.020789 6.069035 4.946172 0.000000 41 H 4.565099 6.327869 4.742311 2.499804 4.292852 42 H 6.396763 7.187251 4.469115 5.228887 4.783697 43 H 6.812091 5.583121 6.678839 8.363001 9.361396 44 H 7.276212 8.330733 3.617048 4.568295 7.332207 45 H 7.976540 6.695085 7.489299 9.325538 11.177923 46 H 5.569265 4.998948 4.331124 5.999407 9.446765 47 H 9.720076 8.510766 8.840922 10.754745 13.275705 48 H 7.880045 7.266672 6.404481 8.055820 11.874783 41 42 43 44 45 41 H 0.000000 42 H 6.119087 0.000000 43 H 10.500748 7.718074 0.000000 44 H 5.802329 4.169964 9.262142 0.000000 45 H 11.662461 9.332920 2.250439 10.055514 0.000000 46 H 8.461073 7.930818 4.777170 7.233215 4.288910 47 H 13.199883 11.194007 4.691856 11.179031 2.452863 48 H 10.492022 10.076155 6.324456 8.741645 4.952059 46 47 48 46 H 0.000000 47 H 4.950242 0.000000 48 H 2.478128 4.298394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2706862 0.0629688 0.0595997 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.2646882605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.011778 -0.012473 -0.011422 Rot= 0.999999 0.000897 0.000174 -0.000812 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1615 957. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3562 3040. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77740086 A.U. after 11 cycles NFock= 11 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 0.000097790 0.000003050 -0.000313394 2 9 -0.000700368 0.001232950 -0.000054763 3 9 -0.000849065 -0.000166019 -0.000213529 4 8 0.000741871 -0.002798201 0.000043168 5 7 -0.000698815 0.000581702 0.000184210 6 7 0.000921167 0.000559698 -0.000543699 7 7 -0.000415568 0.000318226 -0.000475009 8 7 -0.000901131 0.001686666 -0.000000960 9 7 0.000157317 0.000001592 0.000031770 10 6 -0.000156394 -0.001086771 -0.000209152 11 6 -0.000078050 0.000525655 0.000307369 12 6 0.000851240 -0.000780951 -0.000753265 13 6 -0.000110964 0.000199846 -0.000260504 14 6 0.000157468 0.000457350 0.000173934 15 6 -0.000408118 -0.000094931 0.000433704 16 6 0.000224868 -0.000304854 0.000882111 17 6 0.000269815 0.000586557 0.000758755 18 6 -0.000238671 -0.000274596 -0.000542477 19 6 -0.000481858 -0.000039917 -0.000286475 20 6 -0.000585825 0.000012359 -0.000134820 21 6 0.000911669 -0.000114542 -0.001343380 22 6 -0.000245123 0.000000448 0.000275906 23 6 0.001353894 0.000277030 0.000410936 24 6 -0.000371703 0.000098002 -0.000301808 25 6 -0.000631964 -0.000994560 0.001980373 26 6 -0.000086556 -0.000039736 0.000052702 27 6 -0.000151057 -0.000372961 0.000869944 28 6 0.000210810 0.000144045 -0.000299456 29 6 0.000292159 0.000154702 -0.000260324 30 6 0.000020640 -0.000128820 0.000398127 31 6 -0.000138599 0.000063448 -0.000217378 32 1 0.000794195 -0.000001769 -0.000630917 33 1 0.000010771 0.000004199 0.000420726 34 1 -0.000653934 -0.000343447 0.000306171 35 1 0.000088177 -0.000088921 -0.000364905 36 1 0.000125191 -0.000037741 -0.000014779 37 1 0.000100882 -0.000007710 -0.000056858 38 1 0.001081850 0.001227265 0.000194414 39 1 -0.000352266 -0.000498415 -0.000379852 40 1 0.000064739 -0.000026120 -0.000010409 41 1 0.000122991 0.000006276 0.000046135 42 1 0.000012950 0.000148647 -0.000115752 43 1 -0.000198217 0.000017323 0.000035465 44 1 -0.000051870 -0.000139985 0.000128400 45 1 0.000060915 0.000042778 -0.000097583 46 1 -0.000081485 0.000043694 -0.000136253 47 1 -0.000059701 -0.000004033 -0.000027036 48 1 -0.000026068 -0.000048510 0.000110414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798201 RMS 0.000543070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668304 RMS 0.000613994 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.10D-04 DEPred=-3.90D-04 R=-2.83D-01 Trust test=-2.83D-01 RLast= 3.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00219 0.00252 0.00349 0.00650 0.00672 Eigenvalues --- 0.01025 0.01105 0.01233 0.01403 0.01628 Eigenvalues --- 0.01629 0.01656 0.01691 0.01743 0.01805 Eigenvalues --- 0.02012 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02210 0.02211 0.02217 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02278 Eigenvalues --- 0.02302 0.02304 0.02316 0.02396 0.02449 Eigenvalues --- 0.02505 0.02557 0.02588 0.03663 0.04610 Eigenvalues --- 0.04823 0.04985 0.05420 0.05582 0.05670 Eigenvalues --- 0.05764 0.06446 0.06948 0.09247 0.12682 Eigenvalues --- 0.14677 0.16000 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 0.16947 Eigenvalues --- 0.16983 0.18116 0.18425 0.21430 0.22054 Eigenvalues --- 0.22369 0.22763 0.23347 0.23618 0.23753 Eigenvalues --- 0.23926 0.24124 0.24503 0.24637 0.24991 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26572 0.27552 0.28058 0.29074 Eigenvalues --- 0.29278 0.29868 0.31635 0.32787 0.34361 Eigenvalues --- 0.34557 0.34615 0.34684 0.34881 0.35031 Eigenvalues --- 0.35237 0.35455 0.35513 0.35523 0.35613 Eigenvalues --- 0.35626 0.35670 0.35724 0.35899 0.35946 Eigenvalues --- 0.36102 0.38307 0.40239 0.42104 0.42754 Eigenvalues --- 0.43107 0.43385 0.44051 0.45857 0.46034 Eigenvalues --- 0.47070 0.47110 0.47391 0.47715 0.47762 Eigenvalues --- 0.48090 0.48412 0.48599 0.49709 0.51746 Eigenvalues --- 0.52272 0.53142 0.55064 0.56133 0.58220 Eigenvalues --- 0.61547 0.65989 1.29619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.55187766D-04. DidBck=T Rises=T En-DIIS coefs: 0.46793 0.53207 Iteration 1 RMS(Cart)= 0.06863185 RMS(Int)= 0.00122272 Iteration 2 RMS(Cart)= 0.00221892 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30334 -0.00039 0.00169 -0.00367 -0.00199 3.30136 R2 3.24409 -0.00035 0.00177 -0.00377 -0.00200 3.24209 R3 2.56059 -0.00052 0.00167 -0.00352 -0.00185 2.55874 R4 2.53457 0.00089 -0.00239 0.00512 0.00273 2.53730 R5 2.66145 0.00016 -0.00321 0.00615 0.00294 2.66439 R6 1.84407 0.00096 -0.00008 0.00092 0.00084 1.84491 R7 2.55867 -0.00041 -0.00156 0.00263 0.00107 2.55975 R8 2.74228 0.00202 -0.00078 0.00366 0.00288 2.74516 R9 2.53289 0.00014 0.00222 -0.00404 -0.00181 2.53108 R10 2.44538 0.00071 -0.00208 0.00433 0.00225 2.44763 R11 2.60976 -0.00042 -0.00179 0.00299 0.00120 2.61097 R12 2.49341 0.00047 0.00084 -0.00126 -0.00042 2.49299 R13 2.49707 0.00000 -0.00340 0.00633 0.00293 2.50000 R14 2.55904 -0.00094 -0.00157 0.00218 0.00061 2.55965 R15 2.18741 0.00012 -0.00067 0.00128 0.00062 2.18803 R16 2.95086 -0.00076 -0.00141 0.00146 0.00005 2.95090 R17 2.92224 0.00035 -0.00077 0.00196 0.00119 2.92343 R18 2.90079 0.00062 -0.00021 0.00129 0.00107 2.90187 R19 2.89505 0.00001 -0.00049 0.00093 0.00044 2.89549 R20 2.85074 -0.00040 -0.00137 0.00202 0.00065 2.85139 R21 2.06493 -0.00091 0.00094 -0.00285 -0.00192 2.06301 R22 2.06125 0.00008 0.00036 -0.00057 -0.00021 2.06104 R23 2.05612 0.00065 0.00066 -0.00047 0.00020 2.05632 R24 2.62923 0.00071 -0.00042 0.00145 0.00103 2.63026 R25 2.63485 -0.00001 -0.00064 0.00121 0.00057 2.63542 R26 2.05880 0.00028 -0.00005 0.00043 0.00038 2.05918 R27 2.06279 -0.00010 0.00013 -0.00037 -0.00024 2.06255 R28 2.06355 0.00003 0.00024 -0.00041 -0.00017 2.06338 R29 2.61070 0.00021 0.00001 0.00018 0.00018 2.61088 R30 2.62533 0.00019 -0.00021 0.00056 0.00034 2.62567 R31 2.04568 -0.00015 0.00018 -0.00051 -0.00033 2.04535 R32 2.57905 0.00035 0.00026 -0.00021 0.00005 2.57910 R33 2.78682 -0.00022 -0.00040 0.00047 0.00008 2.78690 R34 2.61590 -0.00038 0.00007 -0.00048 -0.00041 2.61549 R35 2.04551 -0.00004 -0.00019 0.00032 0.00012 2.04563 R36 2.61412 -0.00032 -0.00003 -0.00026 -0.00029 2.61383 R37 2.04708 -0.00008 -0.00019 0.00026 0.00007 2.04714 R38 2.04221 -0.00016 0.00010 -0.00037 -0.00027 2.04194 R39 2.03991 -0.00010 -0.00038 0.00059 0.00021 2.04012 R40 2.64433 0.00012 -0.00114 0.00224 0.00110 2.64543 R41 2.64462 -0.00058 -0.00156 0.00237 0.00081 2.64543 R42 2.04251 -0.00019 -0.00042 0.00057 0.00015 2.04265 R43 2.61370 0.00025 0.00032 -0.00038 -0.00006 2.61364 R44 2.04811 -0.00010 0.00054 -0.00114 -0.00059 2.04752 R45 2.61502 0.00031 0.00056 -0.00079 -0.00023 2.61479 R46 2.04537 0.00014 0.00073 -0.00120 -0.00047 2.04490 R47 2.64355 -0.00027 -0.00120 0.00200 0.00080 2.64435 R48 2.04813 -0.00006 0.00011 -0.00028 -0.00017 2.04796 R49 2.64122 -0.00006 -0.00075 0.00135 0.00060 2.64182 R50 2.04853 -0.00012 -0.00000 -0.00014 -0.00014 2.04839 R51 2.70882 0.00011 0.00134 -0.00238 -0.00105 2.70777 A1 1.56130 -0.00007 -0.00179 0.00317 0.00138 1.56268 A2 1.87970 0.00101 0.00186 -0.00084 0.00102 1.88072 A3 2.09854 0.00236 0.00055 0.00292 0.00347 2.10202 A4 1.90757 -0.00084 -0.00109 0.00062 -0.00046 1.90710 A5 2.27647 -0.00152 0.00043 -0.00335 -0.00292 2.27355 A6 1.95868 -0.00044 0.00073 -0.00202 -0.00129 1.95739 A7 1.79859 -0.00041 -0.00262 0.00415 0.00154 1.80013 A8 1.79882 -0.00160 -0.00364 0.00380 0.00016 1.79898 A9 1.87930 -0.00267 -0.00382 -0.00100 -0.00483 1.87447 A10 1.90201 0.00182 0.00068 0.00343 0.00411 1.90613 A11 1.92506 0.00101 0.00264 -0.00012 0.00253 1.92759 A12 1.92195 0.00034 0.00001 -0.00084 -0.00082 1.92113 A13 1.90561 0.00212 0.00083 0.00352 0.00435 1.90996 A14 1.92929 -0.00261 -0.00043 -0.00489 -0.00532 1.92398 A15 1.94398 -0.00006 -0.00246 0.00376 0.00133 1.94531 A16 1.97494 -0.00027 -0.00329 0.00441 0.00114 1.97608 A17 1.85183 0.00038 0.00201 -0.00074 0.00126 1.85309 A18 1.91850 -0.00002 -0.00158 0.00151 -0.00004 1.91846 A19 1.89917 0.00001 0.00443 -0.00724 -0.00282 1.89635 A20 1.87147 -0.00001 0.00150 -0.00262 -0.00113 1.87035 A21 1.94573 0.00255 0.00122 0.00285 0.00406 1.94979 A22 1.88810 0.00000 0.00317 -0.00085 0.00230 1.89039 A23 1.88016 -0.00158 -0.00161 -0.00427 -0.00589 1.87427 A24 1.89574 -0.00036 -0.00199 0.00653 0.00453 1.90027 A25 1.94547 -0.00094 -0.00189 -0.00145 -0.00333 1.94214 A26 1.90760 0.00034 0.00129 -0.00301 -0.00171 1.90589 A27 2.14176 -0.00017 0.00117 -0.00248 -0.00133 2.14043 A28 2.11098 0.00049 -0.00107 0.00280 0.00171 2.11269 A29 2.03040 -0.00032 -0.00010 -0.00022 -0.00033 2.03006 A30 1.92298 0.00035 -0.00363 0.00770 0.00407 1.92705 A31 1.93339 0.00005 0.00021 -0.00024 -0.00003 1.93336 A32 1.92014 -0.00002 0.00103 -0.00201 -0.00097 1.91917 A33 1.89971 -0.00019 0.00077 -0.00187 -0.00110 1.89861 A34 1.89689 -0.00017 0.00073 -0.00183 -0.00110 1.89578 A35 1.88997 -0.00003 0.00098 -0.00196 -0.00098 1.88899 A36 1.98165 0.00029 0.00089 -0.00112 -0.00023 1.98141 A37 2.11145 -0.00037 0.00054 -0.00167 -0.00112 2.11032 A38 2.18966 0.00008 -0.00130 0.00251 0.00122 2.19088 A39 2.07745 0.00035 0.00017 0.00025 0.00041 2.07786 A40 2.04403 -0.00032 -0.00018 -0.00022 -0.00041 2.04362 A41 2.16168 -0.00002 0.00003 -0.00000 0.00002 2.16170 A42 2.13080 0.00014 -0.00022 0.00067 0.00046 2.13126 A43 2.05714 0.00045 -0.00231 0.00551 0.00319 2.06033 A44 2.09524 -0.00059 0.00251 -0.00618 -0.00367 2.09156 A45 1.99966 0.00014 -0.00041 0.00097 0.00057 2.00022 A46 2.07617 -0.00029 -0.00306 0.00522 0.00216 2.07833 A47 2.20735 0.00015 0.00345 -0.00618 -0.00273 2.20463 A48 2.04495 0.00001 0.00068 -0.00127 -0.00059 2.04437 A49 2.11282 -0.00005 0.00044 -0.00093 -0.00049 2.11233 A50 2.12541 0.00004 -0.00112 0.00221 0.00108 2.12649 A51 2.06782 0.00002 0.00109 -0.00209 -0.00101 2.06681 A52 2.12321 -0.00011 0.00066 -0.00147 -0.00081 2.12240 A53 2.09216 0.00009 -0.00175 0.00356 0.00181 2.09397 A54 1.92484 0.00148 0.00307 -0.00307 0.00001 1.92484 A55 2.14403 -0.00062 -0.00067 0.00020 -0.00047 2.14357 A56 2.21430 -0.00085 -0.00241 0.00285 0.00044 2.21474 A57 1.92346 0.00008 0.00058 -0.00101 -0.00043 1.92303 A58 2.11084 -0.00021 0.00046 -0.00132 -0.00087 2.10997 A59 2.24887 0.00013 -0.00104 0.00234 0.00130 2.25016 A60 2.06903 -0.00009 0.00042 -0.00087 -0.00046 2.06857 A61 2.08346 -0.00009 0.00106 -0.00206 -0.00101 2.08245 A62 2.13070 0.00018 -0.00147 0.00294 0.00147 2.13216 A63 2.12044 0.00037 0.00293 -0.00483 -0.00190 2.11854 A64 2.08742 -0.00024 -0.00274 0.00472 0.00199 2.08941 A65 2.07532 -0.00014 -0.00019 0.00011 -0.00008 2.07524 A66 1.99493 0.00137 0.00426 -0.00552 -0.00126 1.99368 A67 2.12768 -0.00066 -0.00150 0.00165 0.00015 2.12783 A68 2.16056 -0.00071 -0.00276 0.00387 0.00111 2.16167 A69 2.10824 0.00006 0.00027 -0.00038 -0.00011 2.10813 A70 2.10020 0.00003 -0.00079 0.00158 0.00078 2.10099 A71 2.07472 -0.00009 0.00052 -0.00119 -0.00067 2.07405 A72 2.10805 0.00013 -0.00103 0.00214 0.00111 2.10916 A73 2.07449 0.00001 -0.00231 0.00441 0.00210 2.07659 A74 2.10064 -0.00015 0.00334 -0.00656 -0.00321 2.09743 A75 2.09006 0.00001 0.00116 -0.00214 -0.00097 2.08908 A76 2.09916 -0.00002 0.00158 -0.00299 -0.00141 2.09774 A77 2.09397 0.00001 -0.00274 0.00513 0.00239 2.09635 A78 2.09011 0.00002 0.00235 -0.00435 -0.00201 2.08811 A79 2.10002 -0.00004 0.00028 -0.00060 -0.00032 2.09970 A80 2.09305 0.00001 -0.00263 0.00495 0.00232 2.09537 A81 2.09458 -0.00009 -0.00256 0.00462 0.00206 2.09664 A82 2.09343 0.00015 0.00073 -0.00111 -0.00038 2.09305 A83 2.09518 -0.00006 0.00183 -0.00351 -0.00168 2.09350 A84 3.14394 -0.00023 -0.00205 -0.00180 -0.00385 3.14009 A85 3.14081 0.00003 0.00015 0.00035 0.00049 3.14131 D1 0.00634 0.00003 -0.00003 0.00076 0.00073 0.00707 D2 3.11805 0.00002 0.00539 -0.00903 -0.00365 3.11440 D3 -0.00298 -0.00008 -0.00116 0.00042 -0.00074 -0.00372 D4 3.13193 -0.00004 -0.00055 0.00004 -0.00051 3.13142 D5 -2.81522 0.00127 0.01554 -0.00843 0.00711 -2.80812 D6 -0.73077 0.00115 0.01374 -0.00809 0.00564 -0.72513 D7 1.39014 -0.00027 0.01533 -0.01202 0.00331 1.39346 D8 3.10566 0.00011 0.00048 0.00192 0.00242 3.10808 D9 -0.00239 0.00014 0.00304 -0.00319 -0.00014 -0.00253 D10 -0.99887 -0.00043 -0.00030 -0.00028 -0.00058 -0.99945 D11 1.08443 0.00065 0.00001 0.00892 0.00893 1.09336 D12 -3.13853 0.00020 0.00237 0.00259 0.00496 -3.13357 D13 2.10114 -0.00043 -0.00350 0.00619 0.00268 2.10382 D14 -2.09876 0.00066 -0.00319 0.01539 0.01220 -2.08656 D15 -0.03852 0.00021 -0.00084 0.00906 0.00822 -0.03030 D16 -0.00217 -0.00018 -0.00310 0.00257 -0.00051 -0.00269 D17 -3.13931 0.00001 -0.00354 0.00652 0.00298 -3.13633 D18 -3.10570 -0.00025 -0.00019 -0.00340 -0.00358 -3.10928 D19 0.04035 -0.00005 -0.00063 0.00054 -0.00008 0.04027 D20 -0.00780 0.00003 0.00120 -0.00170 -0.00049 -0.00830 D21 -3.11794 0.00004 -0.00452 0.00869 0.00417 -3.11377 D22 0.00552 -0.00010 -0.00217 0.00208 -0.00009 0.00543 D23 -3.13299 -0.00003 -0.00004 -0.00012 -0.00016 -3.13315 D24 0.00627 -0.00005 -0.00210 0.00285 0.00075 0.00702 D25 -3.14029 -0.00001 -0.00159 0.00270 0.00111 -3.13918 D26 0.00560 0.00013 0.00166 -0.00075 0.00091 0.00651 D27 -3.14067 -0.00007 0.00213 -0.00491 -0.00277 3.13974 D28 -0.00756 -0.00005 0.00034 -0.00138 -0.00105 -0.00861 D29 3.13910 -0.00009 -0.00019 -0.00122 -0.00141 3.13769 D30 -0.93867 0.00023 0.02873 -0.03463 -0.00589 -0.94456 D31 1.23309 -0.00005 0.02225 -0.02626 -0.00402 1.22908 D32 -3.00273 0.00002 0.02354 -0.02751 -0.00397 -3.00670 D33 -3.01039 -0.00057 0.03016 -0.03769 -0.00753 -3.01791 D34 -0.83862 -0.00085 0.02368 -0.02933 -0.00566 -0.84428 D35 1.20874 -0.00078 0.02496 -0.03057 -0.00561 1.20313 D36 1.15153 0.00109 0.03015 -0.03336 -0.00321 1.14832 D37 -2.95989 0.00080 0.02366 -0.02500 -0.00134 -2.96123 D38 -0.91253 0.00088 0.02495 -0.02625 -0.00130 -0.91383 D39 1.12107 0.00219 0.03286 0.02693 0.05980 1.18087 D40 -0.95768 0.00087 0.02948 0.02209 0.05156 -0.90612 D41 -3.06040 0.00127 0.03034 0.02245 0.05279 -3.00761 D42 -3.10437 0.00023 0.02863 0.02727 0.05591 -3.04846 D43 1.10006 -0.00109 0.02525 0.02243 0.04767 1.14773 D44 -1.00266 -0.00069 0.02611 0.02279 0.04890 -0.95375 D45 -0.99727 0.00140 0.02940 0.02795 0.05736 -0.93991 D46 -3.07602 0.00008 0.02602 0.02310 0.04912 -3.02690 D47 1.10445 0.00048 0.02688 0.02346 0.05035 1.15480 D48 3.13019 0.00030 0.04290 0.03343 0.07634 -3.07665 D49 -0.00082 -0.00015 0.04237 0.02185 0.06423 0.06341 D50 1.06846 0.00167 0.04549 0.03259 0.07808 1.14655 D51 -2.06255 0.00122 0.04496 0.02102 0.06597 -1.99657 D52 -1.04835 0.00153 0.04521 0.03445 0.07967 -0.96868 D53 2.10383 0.00109 0.04468 0.02287 0.06755 2.17138 D54 1.13123 -0.00031 -0.00638 0.00586 -0.00052 1.13071 D55 -0.97184 -0.00033 -0.00510 0.00331 -0.00180 -0.97363 D56 -3.06090 -0.00031 -0.00712 0.00719 0.00007 -3.06083 D57 -1.07197 0.00011 0.00084 -0.00379 -0.00295 -1.07491 D58 3.10815 0.00009 0.00212 -0.00635 -0.00423 3.10393 D59 1.01909 0.00010 0.00010 -0.00247 -0.00237 1.01673 D60 -3.11657 0.00013 -0.00266 0.00273 0.00007 -3.11651 D61 1.06355 0.00011 -0.00138 0.00017 -0.00121 1.06233 D62 -1.02552 0.00012 -0.00340 0.00405 0.00065 -1.02487 D63 1.94928 0.00019 -0.00103 0.00324 0.00221 1.95149 D64 -1.22595 0.00019 0.00509 -0.00785 -0.00275 -1.22871 D65 -2.14834 -0.00011 -0.00789 0.01267 0.00478 -2.14356 D66 0.95962 -0.00011 -0.00176 0.00158 -0.00018 0.95943 D67 -0.08653 -0.00011 -0.00258 0.00333 0.00074 -0.08579 D68 3.02143 -0.00011 0.00354 -0.00776 -0.00422 3.01721 D69 -0.00261 0.00055 0.00430 -0.00066 0.00364 0.00104 D70 -3.13745 -0.00019 0.00051 -0.00662 -0.00609 3.13964 D71 3.12886 0.00098 0.00481 0.01043 0.01523 -3.13910 D72 -0.00598 0.00024 0.00102 0.00447 0.00549 -0.00049 D73 3.13727 0.00014 -0.00079 0.00614 0.00535 -3.14057 D74 -0.00043 0.00047 0.00203 0.00729 0.00934 0.00891 D75 0.00561 -0.00028 -0.00131 -0.00472 -0.00602 -0.00041 D76 -3.13209 0.00005 0.00152 -0.00356 -0.00203 -3.13412 D77 -3.13269 -0.00078 -0.00396 -0.00707 -0.01103 3.13947 D78 0.00788 -0.00062 -0.00323 -0.00534 -0.00857 -0.00069 D79 0.00227 -0.00005 -0.00024 -0.00122 -0.00147 0.00080 D80 -3.14035 0.00011 0.00049 0.00051 0.00100 -3.13935 D81 -0.00169 0.00013 0.00083 0.00180 0.00263 0.00094 D82 3.14046 0.00017 0.00076 0.00223 0.00298 -3.13974 D83 3.13593 -0.00020 -0.00208 0.00064 -0.00142 3.13451 D84 -0.00511 -0.00017 -0.00215 0.00107 -0.00106 -0.00617 D85 -0.00064 0.00011 0.00211 -0.00148 0.00063 -0.00000 D86 -3.13487 0.00008 0.00143 -0.00104 0.00039 -3.13449 D87 3.13760 0.00003 -0.00024 0.00095 0.00071 3.13832 D88 0.00337 -0.00000 -0.00092 0.00138 0.00047 0.00384 D89 -3.01790 -0.00005 -0.00043 -0.00063 -0.00106 -3.01896 D90 0.12486 -0.00007 -0.00038 -0.00109 -0.00148 0.12338 D91 0.12718 0.00003 0.00200 -0.00314 -0.00114 0.12604 D92 -3.01325 0.00001 0.00205 -0.00361 -0.00156 -3.01481 D93 -3.14124 -0.00000 -0.00043 0.00087 0.00044 -3.14080 D94 0.00210 -0.00012 -0.00030 -0.00202 -0.00233 -0.00023 D95 0.00139 -0.00016 -0.00117 -0.00088 -0.00205 -0.00065 D96 -3.13846 -0.00028 -0.00104 -0.00377 -0.00481 3.13991 D97 3.14098 -0.00004 0.00015 -0.00118 -0.00103 3.13996 D98 -0.00237 0.00008 0.00002 0.00174 0.00176 -0.00060 D99 -0.00115 -0.00007 0.00022 -0.00160 -0.00138 -0.00253 D100 3.13868 0.00004 0.00009 0.00132 0.00141 3.14009 D101 -3.13491 -0.00002 0.00041 -0.00109 -0.00068 -3.13558 D102 0.01445 -0.00001 0.00131 -0.00267 -0.00136 0.01310 D103 0.00553 0.00000 0.00036 -0.00063 -0.00027 0.00526 D104 -3.12830 0.00000 0.00126 -0.00221 -0.00095 -3.12924 D105 3.13616 0.00002 -0.00065 0.00153 0.00089 3.13705 D106 -0.00360 0.00001 -0.00102 0.00215 0.00113 -0.00247 D107 -0.00430 0.00000 -0.00060 0.00108 0.00048 -0.00381 D108 3.13913 -0.00000 -0.00097 0.00170 0.00072 3.13985 D109 -0.00305 -0.00000 0.00013 -0.00029 -0.00016 -0.00321 D110 -3.14088 0.00001 0.00042 -0.00067 -0.00025 -3.14113 D111 3.13089 -0.00001 -0.00076 0.00128 0.00051 3.13140 D112 -0.00694 0.00000 -0.00048 0.00090 0.00042 -0.00652 D113 0.00061 0.00000 0.00035 -0.00062 -0.00027 0.00034 D114 -3.13937 -0.00001 -0.00009 0.00000 -0.00008 -3.13945 D115 3.14034 0.00000 0.00072 -0.00123 -0.00051 3.13983 D116 0.00037 -0.00000 0.00029 -0.00061 -0.00032 0.00005 D117 -0.00073 0.00000 -0.00039 0.00077 0.00038 -0.00035 D118 -3.14122 0.00002 0.00010 0.00014 0.00024 -3.14098 D119 3.13711 -0.00000 -0.00066 0.00112 0.00046 3.13757 D120 -0.00338 0.00001 -0.00018 0.00050 0.00032 -0.00306 D121 0.00194 -0.00000 0.00015 -0.00032 -0.00016 0.00178 D122 -3.14075 -0.00002 -0.00034 0.00031 -0.00002 -3.14077 D123 -3.14126 0.00001 0.00059 -0.00094 -0.00035 3.14157 D124 -0.00077 -0.00001 0.00010 -0.00031 -0.00021 -0.00098 Item Value Threshold Converged? Maximum Force 0.002668 0.000002 NO RMS Force 0.000614 0.000001 NO Maximum Displacement 0.419306 0.000006 NO RMS Displacement 0.068976 0.000004 NO Predicted change in Energy=-4.512314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.776603 -1.713514 2.579630 2 9 0 -3.573031 -1.055551 1.736540 3 9 0 -6.986177 -1.105395 -1.460678 4 8 0 -0.849672 0.285578 -1.249741 5 7 0 -2.162783 2.046921 0.724100 6 7 0 1.552288 -1.015941 0.245573 7 7 0 -1.861812 2.763374 -0.385380 8 7 0 -3.558334 3.727762 0.725250 9 7 0 8.655569 0.937868 -1.678442 10 6 0 -1.551573 -0.203630 -0.129062 11 6 0 -0.884135 -1.552453 0.287644 12 6 0 -1.444761 0.820576 1.025423 13 6 0 -3.024722 -0.451082 -0.484967 14 6 0 -0.815777 -2.531151 -0.889300 15 6 0 0.488037 -1.376125 0.889981 16 6 0 -3.964948 -0.863636 0.454761 17 6 0 -3.490788 -0.268009 -1.786576 18 6 0 2.666622 -0.975533 1.061429 19 6 0 -5.296067 -1.091399 0.163009 20 6 0 -4.818915 -0.484263 -2.132804 21 6 0 -3.176877 2.637295 1.369882 22 6 0 2.432790 -1.323150 2.360338 23 6 0 -5.698192 -0.892991 -1.146398 24 6 0 3.962827 -0.572540 0.484912 25 6 0 -2.727913 3.757642 -0.344423 26 6 0 5.147321 -0.653444 1.226635 27 6 0 4.019404 -0.097100 -0.830567 28 6 0 6.355294 -0.265497 0.675993 29 6 0 5.222104 0.292394 -1.393064 30 6 0 6.396636 0.210232 -0.639337 31 6 0 7.645580 0.612758 -1.214915 32 1 0 -1.523111 -1.981505 1.061873 33 1 0 -0.394099 1.068159 1.181421 34 1 0 -1.858823 0.419741 1.948448 35 1 0 -0.163107 -2.141586 -1.670098 36 1 0 -1.808135 -2.698402 -1.311827 37 1 0 -0.421476 -3.492080 -0.552585 38 1 0 -1.042576 1.239342 -1.328823 39 1 0 -2.781664 0.045825 -2.541652 40 1 0 -5.989080 -1.409896 0.931188 41 1 0 -5.171755 -0.341137 -3.146985 42 1 0 -3.590532 2.249290 2.289624 43 1 0 3.126306 -1.365240 3.186634 44 1 0 -2.754558 4.524036 -1.106218 45 1 0 5.132825 -1.028657 2.242990 46 1 0 3.104791 -0.035577 -1.405605 47 1 0 7.266513 -0.332591 1.258793 48 1 0 5.255486 0.661102 -2.411843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.479178 0.000000 3 F 8.772380 4.676992 0.000000 4 O 4.615759 4.258308 6.295712 0.000000 5 N 5.120924 3.555161 6.162425 2.953411 0.000000 6 N 2.556584 5.337925 8.707736 3.114374 4.838581 7 N 5.982896 4.692014 6.510203 2.812654 1.354560 8 N 7.199853 4.889070 6.315678 4.804796 2.184671 9 N 9.340187 12.852022 15.776138 9.537236 11.137277 10 C 3.877779 2.879676 5.667565 1.409933 2.483233 11 C 2.834995 3.094571 6.363286 2.396476 3.844597 12 C 3.711015 2.924905 6.371605 2.411789 1.452679 13 C 5.043369 2.366668 4.131980 2.420411 2.905994 14 C 3.903548 4.083488 6.358701 2.839899 5.037482 15 C 1.747002 4.160733 7.839819 3.021446 4.332621 16 C 5.264948 1.354027 3.585412 3.732421 3.433902 17 C 6.274064 3.611001 3.609039 2.751390 3.664150 18 C 2.534111 6.276579 9.977696 4.392748 5.707204 19 C 6.565395 2.333696 2.343721 4.864396 4.470050 20 C 7.418081 4.104926 2.352569 4.138519 4.650143 21 C 6.001919 3.732089 6.044051 4.220057 1.339389 22 C 1.715642 6.044056 10.166834 5.137629 5.929076 23 C 7.515286 3.585257 1.342680 4.990777 4.963967 24 C 3.980162 7.654347 11.133280 5.187055 6.666475 25 C 7.124976 5.311446 6.559570 4.050015 2.094679 26 C 4.696543 8.744497 12.435742 6.555771 7.809106 27 C 4.975741 8.071786 11.069621 4.902046 6.725567 28 C 6.069792 10.016016 13.537563 7.478213 8.826507 29 C 6.290345 9.432167 12.288226 6.073471 7.880184 30 C 6.756280 10.326725 13.472385 7.272362 8.859799 31 C 8.184922 11.719708 14.734339 8.501621 10.100524 32 H 2.768410 2.348348 6.080783 3.307075 4.092858 33 H 3.326145 3.863148 7.427013 2.594327 2.072525 34 H 3.448860 2.271542 6.343338 3.356307 2.058916 35 H 4.373385 4.940874 6.904479 2.557186 5.222498 36 H 4.774340 3.886690 5.419589 3.134748 5.175797 37 H 3.795980 4.594460 7.043876 3.865240 5.944965 38 H 5.225398 4.589792 6.390741 0.976285 2.474175 39 H 6.479512 4.488008 4.491295 2.336473 3.879759 40 H 6.970224 2.571274 2.609204 5.834775 5.160720 41 H 8.370216 5.187979 2.592267 4.761586 5.453625 42 H 5.904218 3.350848 6.070344 4.888311 2.128447 43 H 2.451704 6.861472 11.132265 6.181831 6.758800 44 H 8.059877 6.315296 7.051435 4.649056 3.136297 45 H 4.422558 8.720615 12.672539 7.051004 8.061768 46 H 4.911011 7.450283 10.147668 3.970543 6.051427 47 H 6.765389 10.874126 14.530379 8.517472 9.739589 48 H 7.114351 9.904478 12.404980 6.226110 8.172230 6 7 8 9 10 6 N 0.000000 7 N 5.131998 0.000000 8 N 6.989367 2.245379 0.000000 9 N 7.614184 10.752664 12.756985 0.000000 10 C 3.230194 2.994171 4.495863 10.386979 0.000000 11 C 2.495149 4.476067 5.934939 10.053513 1.561550 12 C 3.600453 2.436957 3.606803 10.456639 1.547012 13 C 4.669237 3.419796 4.383161 11.822976 1.535601 14 C 3.031754 5.420343 7.021565 10.117471 2.556699 15 C 1.295232 4.927858 6.515360 8.869044 2.563825 16 C 5.523300 4.276005 4.617297 12.925688 2.569209 17 C 5.488319 3.715669 4.720171 12.206548 2.551872 18 C 1.381664 6.048091 7.809230 6.858241 4.450424 19 C 6.849268 5.191734 5.153653 14.218192 3.859361 20 C 6.821406 4.727060 5.243919 13.556939 3.843080 21 C 6.080724 2.196869 1.322943 12.336414 3.599903 22 C 2.311253 6.533165 8.004923 7.755444 4.829657 23 C 7.383912 5.354061 5.425257 14.479833 4.324886 24 C 2.462638 6.768467 8.667077 5.383610 5.560725 25 C 6.438580 1.319234 1.354508 11.803152 4.137854 26 C 3.744083 7.962487 9.758831 4.824888 6.849484 27 C 2.844118 6.555090 8.629731 4.825357 5.615981 28 C 4.880296 8.821644 10.687776 3.504670 7.947986 29 C 4.226632 7.569877 9.663597 3.505247 6.908433 30 C 5.074867 8.647832 10.645964 2.590747 7.975317 31 C 6.474094 9.782831 11.789621 1.157856 9.296945 32 H 3.325167 4.972236 6.070516 10.937896 2.140087 33 H 3.001284 2.735471 4.158601 9.491695 2.162074 34 H 4.073897 3.307473 3.915042 11.134415 2.190672 35 H 2.807037 5.347405 7.191280 9.340886 2.838715 36 H 4.067999 5.540053 6.964802 11.083590 2.772841 37 H 3.265589 6.421311 7.974889 10.162910 3.502912 38 H 3.781314 1.970763 4.091514 9.709126 1.944396 39 H 5.261094 3.588970 4.983224 11.504398 2.719548 40 H 7.582711 6.015304 5.687396 15.059479 4.719182 41 H 7.561585 5.312266 5.844079 13.963787 4.715134 42 H 6.425610 3.226205 2.152715 12.939566 4.003025 43 H 3.354010 7.395002 8.756797 7.716607 5.850276 44 H 7.146160 2.101555 2.152762 11.974099 4.975223 45 H 4.100010 8.379306 10.023138 5.626239 7.140621 46 H 2.469365 5.791557 7.943582 5.642089 4.831100 47 H 5.843453 9.778273 11.573609 3.488680 8.927564 48 H 4.856749 7.692986 9.845261 3.489275 7.231521 11 12 13 14 15 11 C 0.000000 12 C 2.547525 0.000000 13 C 2.528253 2.528769 0.000000 14 C 1.532227 3.910992 3.060982 0.000000 15 C 1.508893 2.929086 3.884027 2.489952 0.000000 16 C 3.161298 3.084407 1.391874 3.808462 4.503458 17 C 3.570270 3.643979 1.394603 3.616987 4.921679 18 C 3.679600 4.486733 5.920962 4.283970 2.221734 19 C 4.437707 4.385426 2.447219 4.822160 5.836558 20 C 4.741529 4.802283 2.436308 4.664886 6.172227 21 C 4.897131 2.533643 3.605785 6.114861 5.456137 22 C 3.917988 4.627414 6.216164 4.751063 2.438610 23 C 5.066213 5.073933 2.789304 5.156321 6.530673 24 C 4.948958 5.610252 7.055584 5.344125 3.589428 25 C 5.656513 3.485587 4.221517 6.595610 6.182366 26 C 6.169958 6.757867 8.351816 6.600115 4.727001 27 C 5.235756 5.843281 7.061477 5.413597 4.131192 28 C 7.363178 7.883052 9.453411 7.681640 5.975281 29 C 6.596544 7.111621 8.329919 6.684474 5.514313 30 C 7.548243 8.039369 9.445801 7.719881 6.306099 31 C 8.927589 9.364646 10.748020 9.032427 7.721183 32 H 1.091699 2.803413 2.643812 2.146976 2.107308 33 H 2.811864 1.090653 3.464841 4.173815 2.614886 34 H 2.756417 1.088159 2.835342 4.224751 3.138986 35 H 2.167882 4.205102 3.528623 1.089672 2.750259 36 H 2.173772 4.240046 2.685932 1.091456 3.445110 37 H 2.163838 4.704915 4.003640 1.091896 2.717624 38 H 3.229890 2.424788 2.738345 3.802793 3.755867 39 H 3.762981 3.887361 2.129776 3.638101 4.948635 40 H 5.147324 5.063075 3.422315 5.597719 6.477336 41 H 5.625625 5.713935 3.421721 5.372881 7.028623 42 H 5.077967 2.871195 3.912864 6.376318 5.633592 43 H 4.952053 5.508473 7.221599 5.789008 3.497885 44 H 6.508844 4.469349 5.021030 7.319945 7.022189 45 H 6.348349 6.940228 8.620958 6.888729 4.850301 46 H 4.591245 5.228893 6.212177 4.676036 3.730172 47 H 8.298449 8.790366 10.438595 8.647045 6.868240 48 H 7.062719 7.532167 8.573894 7.026297 6.146618 16 17 18 19 20 16 C 0.000000 17 C 2.367105 0.000000 18 C 6.660202 6.820955 0.000000 19 C 1.381619 2.781704 8.014050 0.000000 20 C 2.751123 1.389446 8.153388 2.422198 0.000000 21 C 3.703379 4.301460 6.877075 4.455408 4.970837 22 C 6.691295 7.307461 1.364799 8.038481 8.572005 23 C 2.359811 2.381819 8.651672 1.384058 1.383179 24 C 7.933175 7.797998 1.474762 9.279006 9.164018 25 C 4.850274 4.343691 7.313028 5.510544 5.056120 26 C 9.147318 9.156689 2.506971 10.506544 10.518570 27 C 8.123394 7.572724 2.486225 9.420924 8.942125 28 C 10.339927 10.149364 3.776110 11.691854 11.523894 29 C 9.442075 8.739760 3.763332 10.722321 10.098142 30 C 10.474381 9.965241 4.267511 11.792256 11.335843 31 C 11.822517 11.185761 5.700389 13.125892 12.546298 32 H 2.753322 3.862833 4.308810 3.979377 4.828045 33 H 4.124419 4.492643 3.682267 5.452535 5.742221 34 H 2.883387 4.133608 4.818012 4.157641 5.122108 35 H 4.538962 3.820644 4.102230 5.550716 4.963604 36 H 3.337521 2.993914 5.350147 4.113790 3.826384 37 H 4.525446 4.619312 4.298186 5.480600 5.557115 38 H 4.017953 2.911253 4.937320 5.074456 4.228231 39 H 3.347502 1.082353 6.611293 3.864024 2.144421 40 H 2.149999 3.864144 8.667573 1.082501 3.407951 41 H 3.834314 2.163726 8.919270 3.396234 1.083302 42 H 3.632797 4.791883 7.145623 4.311790 5.342200 43 H 7.615814 8.350010 2.208999 8.952857 9.602035 44 H 5.738354 4.895776 8.020795 6.293117 5.513485 45 H 9.273320 9.548962 2.735153 10.634474 10.884900 46 H 7.357163 6.610660 2.676148 8.611023 7.969645 47 H 11.272719 11.180249 4.648798 12.633089 12.553227 48 H 9.775410 8.817682 4.630811 11.001653 10.143139 21 22 23 24 25 21 C 0.000000 22 C 6.937902 0.000000 23 C 5.015138 8.865388 0.000000 24 C 7.877918 2.534098 9.803018 0.000000 25 C 2.096566 7.730656 5.576209 8.012757 0.000000 26 C 8.952193 3.017030 11.104677 1.399902 9.162163 27 C 8.006582 3.768609 9.755248 1.399903 7.785992 28 C 9.988491 4.397918 12.206612 2.419646 9.986568 29 C 9.147421 4.947553 10.987213 2.420885 8.735581 30 C 10.078678 5.202056 12.155619 2.792865 9.794309 31 C 11.309531 6.610851 13.428634 4.225756 10.874622 32 H 4.915600 4.215281 4.846919 5.693292 6.030508 33 H 3.200243 3.885808 6.115412 4.707422 3.874043 34 H 2.643776 4.650297 5.103146 6.084255 4.141758 35 H 6.415762 4.863428 5.698282 4.912159 6.567842 36 H 6.126556 5.775946 4.291786 6.407149 6.592600 37 H 6.989804 4.619114 5.911989 5.368634 7.610615 38 H 3.713829 5.679299 5.123953 5.623754 3.186101 39 H 4.708716 7.286571 3.366637 7.418263 4.313732 40 H 4.947797 8.542710 2.160595 9.997039 6.242263 41 H 5.766514 9.440554 2.141034 9.832843 5.534140 42 H 1.080547 7.003409 5.111008 8.262744 3.155542 43 H 7.684464 1.079585 9.842254 2.937251 8.543077 44 H 3.141531 8.550741 6.165289 8.580795 1.080926 45 H 9.124290 2.718582 11.349770 2.160503 9.560051 46 H 7.369323 4.036304 8.848438 2.144437 7.038114 47 H 10.858036 5.055639 13.197824 3.401589 10.917365 48 H 9.450477 5.888852 11.135512 3.403532 8.808941 26 27 28 29 30 26 C 0.000000 27 C 2.411182 0.000000 28 C 1.383079 2.784683 0.000000 29 C 2.786221 1.383689 2.424120 0.000000 30 C 2.405946 2.404632 1.399329 1.397991 0.000000 31 C 3.715606 3.714939 2.451878 2.451041 1.432891 32 H 6.803349 6.152380 8.072350 7.529625 8.391675 33 H 5.802870 4.988480 6.898434 6.226678 7.082745 34 H 7.124521 6.522545 8.340287 7.830801 8.654081 35 H 6.229469 4.730554 7.177284 5.916207 7.044412 36 H 7.681408 6.399890 8.747115 7.640401 8.731017 37 H 6.498845 5.596837 7.605581 6.846799 7.758949 38 H 6.959011 5.259085 7.811037 6.336170 7.541639 39 H 8.806690 7.014469 9.691964 8.089522 9.374808 40 H 11.165973 10.246803 12.399933 11.575431 12.589572 41 H 11.212022 9.481706 12.144700 10.559825 11.849893 42 H 9.268543 8.552910 10.384960 9.749574 10.605663 43 H 2.903920 4.306241 4.235460 5.302241 5.274015 44 H 9.730787 8.204721 10.445348 9.034169 10.127746 45 H 1.083499 3.399155 2.128925 3.869629 3.382288 46 H 3.388566 1.082115 3.866741 2.142601 3.388781 47 H 2.143584 3.868410 1.083733 3.406252 2.157369 48 H 3.870175 2.145508 3.406302 1.083961 2.155756 31 32 33 34 35 31 C 0.000000 32 H 9.796879 0.000000 33 H 8.401562 3.254137 0.000000 34 H 10.018871 2.581608 1.776004 0.000000 35 H 8.292719 3.055961 4.299650 4.746549 0.000000 36 H 10.017280 2.495923 4.733157 4.511627 1.773279 37 H 9.075559 2.470205 4.878864 4.860399 1.771842 38 H 8.711465 4.039826 2.598298 3.475415 3.510073 39 H 10.526588 4.321968 4.539483 4.599178 3.521536 40 H 13.949941 4.504298 6.124312 4.630488 6.422151 41 H 12.997187 5.806711 6.599031 6.125185 5.523529 42 H 11.883191 4.866336 3.583346 2.542138 6.834210 43 H 6.611350 5.148929 4.726052 5.437901 5.916993 44 H 11.111830 6.967004 4.769501 5.194089 7.173849 45 H 4.578787 6.826744 6.005868 7.146170 6.678156 46 H 4.590802 5.593974 4.489228 6.007865 3.896715 47 H 2.675184 8.945120 7.788007 9.182231 8.188414 48 H 2.673485 8.062223 6.707835 8.347681 6.145437 36 37 38 39 40 36 H 0.000000 37 H 1.768953 0.000000 38 H 4.011509 4.834736 0.000000 39 H 3.160856 4.695066 2.433077 0.000000 40 H 4.916469 6.126605 6.049300 4.946439 0.000000 41 H 4.498716 6.262947 4.780560 2.495737 4.294387 42 H 6.373935 7.147335 4.539299 5.371289 4.581269 43 H 6.808978 5.576017 6.674787 8.349160 9.390383 44 H 7.287086 8.367073 3.710748 4.702721 7.058663 45 H 7.975067 6.688344 7.485802 9.310555 11.205487 46 H 5.588942 5.010949 4.339581 5.995630 9.489354 47 H 9.723908 8.506976 8.843510 10.749532 13.303333 48 H 7.898800 7.275552 6.416609 8.061712 11.912395 41 42 43 44 45 41 H 0.000000 42 H 6.226338 0.000000 43 H 10.489106 7.680193 0.000000 44 H 5.803230 4.171938 9.364652 0.000000 45 H 11.649415 9.319016 2.242738 10.210798 0.000000 46 H 8.463272 7.981396 4.780913 7.430456 4.290848 47 H 13.195509 11.207325 4.682334 11.384286 2.450668 48 H 10.501060 10.142887 6.323165 8.988199 4.953564 46 47 48 46 H 0.000000 47 H 4.950471 0.000000 48 H 2.474544 4.301770 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748812 0.0622594 0.0593963 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5522696697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.004585 0.012622 0.002552 Rot= 1.000000 -0.000585 -0.000005 0.000681 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3128 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3322 558. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77763423 A.U. after 11 cycles NFock= 11 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 -0.000471450 -0.000066877 0.000137569 2 9 0.000111701 -0.000457990 0.000127526 3 9 0.000136278 -0.000041608 0.000090250 4 8 -0.000038221 0.000384096 0.000533511 5 7 0.000726859 0.000879162 -0.001292529 6 7 0.000502827 0.000302087 0.000247022 7 7 0.001399193 -0.002016443 -0.001141018 8 7 -0.001139720 0.000484794 0.000898063 9 7 -0.000584897 -0.000158200 0.000197967 10 6 -0.000154355 -0.000083746 0.000306450 11 6 -0.000128705 0.000860006 -0.000713253 12 6 0.000430673 0.000019864 -0.000319827 13 6 -0.000116770 0.000454746 -0.000312051 14 6 0.000105638 0.000239211 0.000085699 15 6 0.000572768 0.000289139 -0.000066761 16 6 0.000219134 0.000106643 -0.000101027 17 6 0.000367989 -0.000223886 0.000426260 18 6 -0.000456230 -0.000091668 -0.000893423 19 6 -0.000269541 -0.000027094 -0.000327846 20 6 -0.000202538 -0.000122268 0.000211345 21 6 -0.000017242 0.001668818 -0.001754978 22 6 -0.000234239 -0.000022157 0.000268016 23 6 -0.000120412 0.000086346 -0.000066038 24 6 -0.000079134 0.000129287 -0.000453630 25 6 -0.000219539 -0.002012316 0.002812196 26 6 -0.000334538 0.000167666 -0.000516322 27 6 -0.000404501 -0.000460106 0.001035895 28 6 -0.000303970 0.000190595 -0.000659127 29 6 0.000433181 -0.000148090 0.000697844 30 6 0.000035556 -0.000022636 0.000153957 31 6 0.001156434 0.000281925 -0.000341944 32 1 -0.000657143 -0.000128908 0.000442856 33 1 0.000299518 -0.000173476 -0.000077412 34 1 0.000044446 -0.000011821 -0.000024177 35 1 0.000101215 0.000157646 -0.000029378 36 1 0.000019559 0.000007887 0.000032049 37 1 0.000158801 -0.000060033 -0.000016201 38 1 -0.000422016 -0.000483785 0.000301833 39 1 0.000196575 0.000041762 0.000033968 40 1 0.000043185 0.000030806 -0.000102648 41 1 0.000020196 -0.000005023 0.000159803 42 1 -0.000275529 0.000202386 -0.000098815 43 1 -0.000210643 0.000040632 -0.000111122 44 1 -0.000051977 -0.000106076 0.000260107 45 1 -0.000016254 -0.000061946 0.000049877 46 1 -0.000440925 -0.000098982 0.000013719 47 1 0.000113673 0.000089721 -0.000232093 48 1 0.000155085 -0.000030087 0.000127839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812196 RMS 0.000550008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368051 RMS 0.000486176 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.33D-04 DEPred=-4.51D-04 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 2.5227D-01 7.2457D-01 Trust test= 5.17D-01 RLast= 2.42D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00252 0.00280 0.00351 0.00671 0.00723 Eigenvalues --- 0.00993 0.01104 0.01246 0.01424 0.01629 Eigenvalues --- 0.01629 0.01665 0.01700 0.01733 0.01805 Eigenvalues --- 0.02012 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02210 0.02211 0.02216 0.02224 Eigenvalues --- 0.02236 0.02242 0.02265 0.02270 0.02296 Eigenvalues --- 0.02304 0.02306 0.02316 0.02395 0.02481 Eigenvalues --- 0.02530 0.02560 0.02588 0.03739 0.04685 Eigenvalues --- 0.04820 0.05104 0.05460 0.05565 0.05668 Eigenvalues --- 0.05848 0.06442 0.06910 0.09288 0.12697 Eigenvalues --- 0.14004 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16117 0.16910 Eigenvalues --- 0.17040 0.18268 0.18790 0.21760 0.22200 Eigenvalues --- 0.22511 0.23100 0.23329 0.23632 0.23852 Eigenvalues --- 0.24098 0.24386 0.24624 0.24829 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26116 0.27318 0.27907 0.29000 0.29267 Eigenvalues --- 0.29672 0.30909 0.32088 0.32722 0.34557 Eigenvalues --- 0.34608 0.34641 0.34765 0.34893 0.35057 Eigenvalues --- 0.35276 0.35449 0.35515 0.35522 0.35624 Eigenvalues --- 0.35667 0.35702 0.35747 0.35895 0.35987 Eigenvalues --- 0.36148 0.38873 0.40352 0.42123 0.42700 Eigenvalues --- 0.43094 0.43293 0.44065 0.45937 0.46307 Eigenvalues --- 0.47064 0.47112 0.47532 0.47713 0.47985 Eigenvalues --- 0.48117 0.48561 0.48698 0.50099 0.51942 Eigenvalues --- 0.52412 0.52779 0.55316 0.55865 0.59752 Eigenvalues --- 0.61869 0.65719 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.24259496D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29858 0.25672 0.44470 Iteration 1 RMS(Cart)= 0.04386360 RMS(Int)= 0.00018554 Iteration 2 RMS(Cart)= 0.00054405 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00018 0.00280 -0.00328 -0.00048 3.30087 R2 3.24209 0.00003 0.00288 -0.00295 -0.00007 3.24203 R3 2.55874 0.00022 0.00269 -0.00266 0.00003 2.55877 R4 2.53730 -0.00015 -0.00391 0.00404 0.00013 2.53742 R5 2.66439 -0.00093 -0.00474 0.00389 -0.00085 2.66354 R6 1.84491 -0.00042 -0.00066 0.00047 -0.00019 1.84472 R7 2.55975 -0.00186 -0.00206 0.00044 -0.00162 2.55812 R8 2.74516 -0.00089 -0.00267 0.00213 -0.00054 2.74463 R9 2.53108 0.00082 0.00313 -0.00247 0.00066 2.53174 R10 2.44763 -0.00045 -0.00331 0.00315 -0.00017 2.44747 R11 2.61097 -0.00117 -0.00234 0.00113 -0.00121 2.60976 R12 2.49299 0.00048 0.00100 -0.00056 0.00044 2.49343 R13 2.50000 -0.00191 -0.00490 0.00350 -0.00140 2.49860 R14 2.55965 -0.00042 -0.00174 0.00119 -0.00054 2.55911 R15 2.18803 -0.00063 -0.00099 0.00079 -0.00020 2.18783 R16 2.95090 -0.00176 -0.00121 -0.00222 -0.00343 2.94747 R17 2.92343 -0.00120 -0.00148 -0.00043 -0.00191 2.92152 R18 2.90187 -0.00038 -0.00093 0.00054 -0.00039 2.90147 R19 2.89549 -0.00027 -0.00072 0.00030 -0.00042 2.89507 R20 2.85139 -0.00060 -0.00160 0.00060 -0.00100 2.85039 R21 2.06301 0.00075 0.00213 -0.00138 0.00074 2.06375 R22 2.06104 0.00024 0.00045 -0.00010 0.00034 2.06138 R23 2.05632 -0.00004 0.00042 -0.00029 0.00012 2.05645 R24 2.63026 -0.00003 -0.00107 0.00124 0.00016 2.63042 R25 2.63542 -0.00067 -0.00093 0.00026 -0.00068 2.63474 R26 2.05918 0.00014 -0.00031 0.00058 0.00027 2.05945 R27 2.06255 -0.00003 0.00027 -0.00036 -0.00008 2.06247 R28 2.06338 0.00011 0.00032 -0.00017 0.00015 2.06353 R29 2.61088 0.00025 -0.00012 0.00043 0.00030 2.61119 R30 2.62567 0.00015 -0.00042 0.00060 0.00019 2.62586 R31 2.04535 0.00012 0.00038 -0.00027 0.00011 2.04546 R32 2.57910 0.00046 0.00018 0.00033 0.00052 2.57961 R33 2.78690 -0.00031 -0.00038 -0.00009 -0.00048 2.78642 R34 2.61549 -0.00030 0.00035 -0.00073 -0.00038 2.61511 R35 2.04563 -0.00011 -0.00025 0.00010 -0.00015 2.04548 R36 2.61383 -0.00023 0.00018 -0.00050 -0.00032 2.61351 R37 2.04714 -0.00016 -0.00021 -0.00002 -0.00023 2.04691 R38 2.04194 -0.00006 0.00027 -0.00040 -0.00013 2.04181 R39 2.04012 -0.00022 -0.00047 0.00015 -0.00031 2.03981 R40 2.64543 -0.00032 -0.00172 0.00145 -0.00027 2.64516 R41 2.64543 -0.00122 -0.00187 0.00050 -0.00137 2.64406 R42 2.04265 -0.00025 -0.00045 0.00007 -0.00038 2.04227 R43 2.61364 0.00037 0.00031 0.00011 0.00042 2.61406 R44 2.04752 0.00007 0.00087 -0.00082 0.00005 2.04756 R45 2.61479 0.00057 0.00063 -0.00001 0.00062 2.61541 R46 2.04490 0.00036 0.00094 -0.00044 0.00050 2.04540 R47 2.64435 -0.00077 -0.00157 0.00074 -0.00083 2.64352 R48 2.04796 -0.00003 0.00021 -0.00028 -0.00007 2.04789 R49 2.64182 -0.00036 -0.00105 0.00068 -0.00037 2.64145 R50 2.04839 -0.00013 0.00009 -0.00031 -0.00021 2.04818 R51 2.70777 0.00059 0.00185 -0.00116 0.00069 2.70846 A1 1.56268 -0.00058 -0.00246 0.00153 -0.00094 1.56174 A2 1.88072 -0.00095 0.00084 -0.00310 -0.00227 1.87846 A3 2.10202 -0.00139 -0.00197 0.00023 -0.00173 2.10028 A4 1.90710 0.00071 -0.00058 0.00157 0.00098 1.90809 A5 2.27355 0.00068 0.00241 -0.00179 0.00062 2.27418 A6 1.95739 -0.00018 0.00151 -0.00228 -0.00077 1.95662 A7 1.80013 -0.00206 -0.00327 -0.00082 -0.00409 1.79604 A8 1.79898 -0.00188 -0.00316 -0.00152 -0.00467 1.79431 A9 1.87447 0.00047 0.00019 -0.00179 -0.00161 1.87287 A10 1.90613 -0.00076 -0.00232 -0.00059 -0.00290 1.90322 A11 1.92759 -0.00012 0.00044 0.00028 0.00072 1.92831 A12 1.92113 -0.00027 0.00058 -0.00134 -0.00076 1.92036 A13 1.90996 -0.00022 -0.00235 0.00460 0.00225 1.91220 A14 1.92398 0.00089 0.00337 -0.00119 0.00219 1.92616 A15 1.94531 0.00035 -0.00298 0.00315 0.00018 1.94549 A16 1.97608 -0.00065 -0.00355 0.00020 -0.00334 1.97274 A17 1.85309 -0.00002 0.00079 0.00006 0.00084 1.85393 A18 1.91846 0.00006 -0.00129 0.00049 -0.00076 1.91770 A19 1.89635 0.00007 0.00568 -0.00326 0.00242 1.89876 A20 1.87035 0.00020 0.00205 -0.00104 0.00100 1.87135 A21 1.94979 -0.00179 -0.00183 -0.00112 -0.00294 1.94684 A22 1.89039 0.00046 0.00104 -0.00081 0.00024 1.89064 A23 1.87427 0.00082 0.00278 -0.00093 0.00186 1.87613 A24 1.90027 0.00010 -0.00484 0.00369 -0.00115 1.89912 A25 1.94214 0.00064 0.00075 0.00084 0.00159 1.94373 A26 1.90589 -0.00021 0.00228 -0.00183 0.00046 1.90635 A27 2.14043 0.00034 0.00191 -0.00139 0.00054 2.14097 A28 2.11269 -0.00043 -0.00209 0.00148 -0.00060 2.11209 A29 2.03006 0.00009 0.00015 -0.00009 0.00006 2.03013 A30 1.92705 -0.00021 -0.00589 0.00546 -0.00043 1.92662 A31 1.93336 0.00002 0.00020 0.00000 0.00020 1.93356 A32 1.91917 0.00007 0.00155 -0.00137 0.00018 1.91935 A33 1.89861 0.00008 0.00142 -0.00138 0.00004 1.89865 A34 1.89578 0.00002 0.00138 -0.00169 -0.00031 1.89547 A35 1.88899 0.00003 0.00150 -0.00119 0.00032 1.88931 A36 1.98141 0.00064 0.00090 0.00036 0.00127 1.98268 A37 2.11032 -0.00029 0.00124 -0.00191 -0.00066 2.10967 A38 2.19088 -0.00034 -0.00194 0.00143 -0.00050 2.19039 A39 2.07786 0.00013 -0.00015 0.00051 0.00037 2.07823 A40 2.04362 0.00001 0.00014 -0.00028 -0.00014 2.04348 A41 2.16170 -0.00014 0.00001 -0.00023 -0.00023 2.16147 A42 2.13126 -0.00001 -0.00050 0.00050 -0.00000 2.13126 A43 2.06033 -0.00016 -0.00417 0.00409 -0.00008 2.06025 A44 2.09156 0.00018 0.00468 -0.00459 0.00008 2.09165 A45 2.00022 0.00003 -0.00074 0.00084 0.00011 2.00033 A46 2.07833 -0.00087 -0.00407 0.00237 -0.00170 2.07663 A47 2.20463 0.00084 0.00480 -0.00322 0.00158 2.20621 A48 2.04437 0.00006 0.00098 -0.00084 0.00014 2.04451 A49 2.11233 0.00001 0.00072 -0.00073 -0.00001 2.11232 A50 2.12649 -0.00007 -0.00170 0.00157 -0.00013 2.12636 A51 2.06681 0.00012 0.00162 -0.00146 0.00015 2.06697 A52 2.12240 -0.00003 0.00112 -0.00122 -0.00010 2.12230 A53 2.09397 -0.00009 -0.00273 0.00268 -0.00005 2.09392 A54 1.92484 0.00087 0.00256 -0.00027 0.00229 1.92713 A55 2.14357 -0.00010 -0.00023 0.00015 -0.00008 2.14349 A56 2.21474 -0.00078 -0.00232 0.00009 -0.00222 2.21252 A57 1.92303 0.00009 0.00079 -0.00044 0.00035 1.92338 A58 2.10997 -0.00012 0.00099 -0.00154 -0.00055 2.10942 A59 2.25016 0.00004 -0.00178 0.00198 0.00021 2.25037 A60 2.06857 -0.00003 0.00067 -0.00076 -0.00009 2.06848 A61 2.08245 0.00015 0.00159 -0.00136 0.00023 2.08267 A62 2.13216 -0.00012 -0.00226 0.00213 -0.00013 2.13203 A63 2.11854 0.00094 0.00378 -0.00189 0.00189 2.12044 A64 2.08941 -0.00075 -0.00368 0.00224 -0.00144 2.08797 A65 2.07524 -0.00019 -0.00010 -0.00036 -0.00046 2.07478 A66 1.99368 0.00237 0.00444 0.00105 0.00549 1.99917 A67 2.12783 -0.00107 -0.00136 -0.00105 -0.00241 2.12542 A68 2.16167 -0.00130 -0.00308 0.00001 -0.00308 2.15859 A69 2.10813 0.00015 0.00030 0.00001 0.00031 2.10844 A70 2.10099 -0.00010 -0.00121 0.00105 -0.00016 2.10083 A71 2.07405 -0.00005 0.00090 -0.00106 -0.00016 2.07389 A72 2.10916 -0.00006 -0.00164 0.00156 -0.00008 2.10908 A73 2.07659 -0.00025 -0.00341 0.00276 -0.00065 2.07594 A74 2.09743 0.00031 0.00505 -0.00432 0.00073 2.09816 A75 2.08908 0.00025 0.00166 -0.00117 0.00048 2.08957 A76 2.09774 0.00015 0.00231 -0.00181 0.00050 2.09825 A77 2.09635 -0.00040 -0.00397 0.00298 -0.00099 2.09537 A78 2.08811 0.00048 0.00337 -0.00244 0.00093 2.08904 A79 2.09970 -0.00007 0.00046 -0.00050 -0.00004 2.09967 A80 2.09537 -0.00040 -0.00383 0.00294 -0.00089 2.09448 A81 2.09664 -0.00063 -0.00358 0.00239 -0.00119 2.09545 A82 2.09305 0.00022 0.00088 -0.00040 0.00048 2.09353 A83 2.09350 0.00041 0.00271 -0.00200 0.00071 2.09420 A84 3.14009 0.00014 0.00099 0.00180 0.00279 3.14288 A85 3.14131 -0.00000 -0.00022 0.00024 0.00002 3.14133 D1 0.00707 -0.00000 -0.00053 0.00025 -0.00028 0.00679 D2 3.11440 0.00009 0.00706 -0.00364 0.00341 3.11781 D3 -0.00372 -0.00004 -0.00045 -0.00083 -0.00128 -0.00500 D4 3.13142 -0.00004 -0.00010 -0.00086 -0.00097 3.13046 D5 -2.80812 -0.00001 0.00800 -0.00666 0.00134 -2.80677 D6 -0.72513 -0.00049 0.00752 -0.00962 -0.00209 -0.72722 D7 1.39346 0.00005 0.01049 -0.01129 -0.00081 1.39265 D8 3.10808 0.00011 -0.00129 0.00321 0.00191 3.10999 D9 -0.00253 0.00022 0.00264 0.00288 0.00552 0.00299 D10 -0.99945 0.00049 0.00016 0.01024 0.01040 -0.98905 D11 1.09336 -0.00018 -0.00625 0.01360 0.00735 1.10070 D12 -3.13357 0.00026 -0.00150 0.01052 0.00902 -3.12455 D13 2.10382 0.00033 -0.00481 0.01073 0.00592 2.10974 D14 -2.08656 -0.00034 -0.01122 0.01408 0.00286 -2.08370 D15 -0.03030 0.00010 -0.00647 0.01100 0.00453 -0.02577 D16 -0.00269 -0.00019 -0.00223 -0.00269 -0.00492 -0.00761 D17 -3.13633 -0.00017 -0.00505 0.00146 -0.00359 -3.13991 D18 -3.10928 -0.00000 0.00235 -0.00312 -0.00077 -3.11005 D19 0.04027 0.00001 -0.00047 0.00103 0.00056 0.04083 D20 -0.00830 0.00005 0.00135 0.00041 0.00176 -0.00653 D21 -3.11377 -0.00005 -0.00670 0.00459 -0.00213 -3.11590 D22 0.00543 -0.00009 -0.00175 -0.00109 -0.00284 0.00258 D23 -3.13315 -0.00001 0.00007 -0.00048 -0.00040 -3.13354 D24 0.00702 -0.00019 -0.00228 -0.00220 -0.00449 0.00253 D25 -3.13918 -0.00009 -0.00211 0.00035 -0.00176 -3.14094 D26 0.00651 0.00006 0.00075 0.00124 0.00199 0.00850 D27 3.13974 0.00005 0.00372 -0.00312 0.00060 3.14035 D28 -0.00861 0.00008 0.00102 0.00067 0.00168 -0.00693 D29 3.13769 -0.00002 0.00083 -0.00195 -0.00111 3.13658 D30 -0.94456 0.00004 0.02814 0.00468 0.03283 -0.91173 D31 1.22908 -0.00010 0.02141 0.00799 0.02939 1.25847 D32 -3.00670 -0.00022 0.02246 0.00686 0.02932 -2.97738 D33 -3.01791 0.00083 0.03049 0.00719 0.03769 -2.98023 D34 -0.84428 0.00069 0.02376 0.01050 0.03425 -0.81003 D35 1.20313 0.00057 0.02480 0.00938 0.03418 1.23730 D36 1.14832 0.00004 0.02745 0.00656 0.03402 1.18234 D37 -2.96123 -0.00010 0.02072 0.00987 0.03058 -2.93066 D38 -0.91383 -0.00022 0.02176 0.00874 0.03051 -0.88332 D39 1.18087 -0.00046 -0.01448 -0.00431 -0.01880 1.16207 D40 -0.90612 0.00001 -0.01152 -0.00502 -0.01654 -0.92266 D41 -3.00761 -0.00020 -0.01167 -0.00568 -0.01735 -3.02496 D42 -3.04846 -0.00050 -0.01529 -0.00763 -0.02292 -3.07138 D43 1.14773 -0.00003 -0.01233 -0.00833 -0.02066 1.12708 D44 -0.95375 -0.00024 -0.01248 -0.00899 -0.02147 -0.97522 D45 -0.93991 -0.00038 -0.01566 -0.00353 -0.01920 -0.95910 D46 -3.02690 0.00009 -0.01270 -0.00423 -0.01694 -3.04384 D47 1.15480 -0.00011 -0.01285 -0.00490 -0.01775 1.13705 D48 -3.07665 -0.00007 -0.01769 0.00753 -0.01016 -3.08681 D49 0.06341 0.00012 -0.00964 0.00240 -0.00724 0.05617 D50 1.14655 -0.00043 -0.01674 0.00675 -0.00999 1.13655 D51 -1.99657 -0.00025 -0.00870 0.00162 -0.00707 -2.00365 D52 -0.96868 -0.00052 -0.01809 0.00620 -0.01189 -0.98058 D53 2.17138 -0.00034 -0.01004 0.00107 -0.00897 2.16241 D54 1.13071 -0.00027 -0.00497 -0.00220 -0.00718 1.12353 D55 -0.97363 -0.00025 -0.00300 -0.00407 -0.00708 -0.98071 D56 -3.06083 -0.00034 -0.00600 -0.00172 -0.00772 -3.06855 D57 -1.07491 0.00027 0.00277 -0.00516 -0.00239 -1.07731 D58 3.10393 0.00029 0.00474 -0.00703 -0.00229 3.10163 D59 1.01673 0.00020 0.00174 -0.00467 -0.00293 1.01380 D60 -3.11651 -0.00005 -0.00227 -0.00230 -0.00457 -3.12108 D61 1.06233 -0.00003 -0.00030 -0.00417 -0.00447 1.05786 D62 -1.02487 -0.00012 -0.00330 -0.00182 -0.00511 -1.02998 D63 1.95149 -0.00020 -0.00241 -0.00166 -0.00407 1.94742 D64 -1.22871 -0.00007 0.00619 -0.00607 0.00012 -1.22859 D65 -2.14356 -0.00017 -0.00994 0.00304 -0.00691 -2.15047 D66 0.95943 -0.00005 -0.00134 -0.00138 -0.00272 0.95671 D67 -0.08579 0.00006 -0.00268 -0.00118 -0.00386 -0.08965 D68 3.01721 0.00019 0.00592 -0.00560 0.00032 3.01753 D69 0.00104 -0.00017 0.00104 -0.00170 -0.00068 0.00036 D70 3.13964 0.00008 0.00470 -0.00341 0.00128 3.14092 D71 -3.13910 -0.00035 -0.00667 0.00319 -0.00347 3.14062 D72 -0.00049 -0.00010 -0.00300 0.00149 -0.00151 -0.00200 D73 -3.14057 -0.00005 -0.00442 0.00362 -0.00081 -3.14137 D74 0.00891 -0.00010 -0.00486 0.00438 -0.00049 0.00842 D75 -0.00041 0.00013 0.00313 -0.00120 0.00194 0.00153 D76 -3.13412 0.00008 0.00269 -0.00044 0.00226 -3.13186 D77 3.13947 0.00025 0.00442 -0.00238 0.00204 3.14150 D78 -0.00069 0.00020 0.00331 -0.00181 0.00150 0.00080 D79 0.00080 0.00001 0.00082 -0.00071 0.00011 0.00092 D80 -3.13935 -0.00005 -0.00029 -0.00014 -0.00043 -3.13978 D81 0.00094 -0.00006 -0.00115 0.00017 -0.00098 -0.00004 D82 -3.13974 -0.00005 -0.00146 0.00107 -0.00039 -3.14013 D83 3.13451 -0.00001 -0.00074 -0.00056 -0.00130 3.13320 D84 -0.00617 0.00000 -0.00105 0.00034 -0.00071 -0.00689 D85 -0.00000 0.00008 0.00132 0.00124 0.00257 0.00256 D86 -3.13449 0.00007 0.00093 0.00130 0.00223 -3.13226 D87 3.13832 0.00000 -0.00070 0.00059 -0.00010 3.13822 D88 0.00384 -0.00001 -0.00110 0.00065 -0.00044 0.00339 D89 -3.01896 -0.00005 0.00038 -0.00259 -0.00221 -3.02117 D90 0.12338 -0.00007 0.00072 -0.00333 -0.00261 0.12077 D91 0.12604 0.00003 0.00247 -0.00191 0.00056 0.12660 D92 -3.01481 0.00002 0.00281 -0.00265 0.00016 -3.01465 D93 -3.14080 -0.00003 -0.00067 -0.00002 -0.00069 -3.14149 D94 -0.00023 0.00007 0.00138 -0.00043 0.00096 0.00073 D95 -0.00065 0.00002 0.00046 -0.00060 -0.00015 -0.00080 D96 3.13991 0.00012 0.00251 -0.00101 0.00150 3.14141 D97 3.13996 0.00006 0.00085 0.00027 0.00112 3.14108 D98 -0.00060 -0.00004 -0.00122 0.00068 -0.00054 -0.00114 D99 -0.00253 0.00004 0.00115 -0.00061 0.00054 -0.00199 D100 3.14009 -0.00006 -0.00092 -0.00020 -0.00112 3.13897 D101 -3.13558 -0.00000 0.00082 -0.00102 -0.00021 -3.13579 D102 0.01310 0.00001 0.00205 -0.00192 0.00013 0.01323 D103 0.00526 0.00001 0.00049 -0.00029 0.00019 0.00546 D104 -3.12924 0.00002 0.00172 -0.00119 0.00053 -3.12871 D105 3.13705 -0.00000 -0.00116 0.00129 0.00012 3.13717 D106 -0.00247 -0.00001 -0.00164 0.00160 -0.00005 -0.00252 D107 -0.00381 -0.00001 -0.00084 0.00057 -0.00027 -0.00408 D108 3.13985 -0.00002 -0.00132 0.00088 -0.00044 3.13941 D109 -0.00321 0.00000 0.00022 -0.00024 -0.00002 -0.00323 D110 -3.14113 0.00001 0.00053 -0.00030 0.00022 -3.14091 D111 3.13140 -0.00002 -0.00100 0.00065 -0.00035 3.13105 D112 -0.00652 -0.00001 -0.00070 0.00059 -0.00011 -0.00663 D113 0.00034 0.00001 0.00048 -0.00031 0.00017 0.00050 D114 -3.13945 -0.00001 -0.00001 -0.00019 -0.00020 -3.13965 D115 3.13983 0.00002 0.00096 -0.00062 0.00034 3.14017 D116 0.00005 0.00000 0.00047 -0.00049 -0.00003 0.00002 D117 -0.00035 -0.00001 -0.00059 0.00050 -0.00009 -0.00044 D118 -3.14098 0.00001 -0.00009 0.00049 0.00041 -3.14058 D119 3.13757 -0.00001 -0.00088 0.00055 -0.00032 3.13725 D120 -0.00306 0.00001 -0.00037 0.00054 0.00017 -0.00289 D121 0.00178 0.00000 0.00024 -0.00023 0.00001 0.00179 D122 -3.14077 -0.00002 -0.00027 -0.00022 -0.00048 -3.14126 D123 3.14157 0.00002 0.00074 -0.00035 0.00038 -3.14123 D124 -0.00098 -0.00000 0.00023 -0.00034 -0.00011 -0.00109 Item Value Threshold Converged? Maximum Force 0.002368 0.000002 NO RMS Force 0.000486 0.000001 NO Maximum Displacement 0.171118 0.000006 NO RMS Displacement 0.043888 0.000004 NO Predicted change in Energy=-1.129172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751324 -1.744117 2.559868 2 9 0 -3.547434 -1.083732 1.749208 3 9 0 -7.021449 -1.092110 -1.381976 4 8 0 -0.872911 0.257875 -1.282347 5 7 0 -2.111259 2.040558 0.694065 6 7 0 1.541808 -1.023709 0.236933 7 7 0 -1.808237 2.734453 -0.428072 8 7 0 -3.467782 3.754864 0.696231 9 7 0 8.637377 0.995312 -1.634646 10 6 0 -1.558140 -0.224796 -0.149151 11 6 0 -0.890725 -1.574893 0.256519 12 6 0 -1.419029 0.800766 0.999320 13 6 0 -3.039223 -0.461683 -0.477341 14 6 0 -0.806236 -2.537978 -0.931914 15 6 0 0.475514 -1.396765 0.870371 16 6 0 -3.963086 -0.877646 0.477124 17 6 0 -3.528828 -0.268134 -1.768364 18 6 0 2.648702 -0.982686 1.061757 19 6 0 -5.300678 -1.097312 0.208965 20 6 0 -4.864495 -0.475449 -2.090620 21 6 0 -3.104160 2.661530 1.344786 22 6 0 2.406177 -1.339728 2.356796 23 6 0 -5.726824 -0.886946 -1.090730 24 6 0 3.945505 -0.566124 0.496996 25 6 0 -2.648811 3.750488 -0.382281 26 6 0 5.126563 -0.641161 1.244523 27 6 0 4.005693 -0.083351 -0.814875 28 6 0 6.334521 -0.240079 0.702777 29 6 0 5.208656 0.319344 -1.368246 30 6 0 6.379924 0.243222 -0.609187 31 6 0 7.629075 0.658934 -1.175779 32 1 0 -1.533857 -2.015480 1.021324 33 1 0 -0.361420 1.025185 1.144307 34 1 0 -1.834015 0.414542 1.928217 35 1 0 -0.152463 -2.132200 -1.703682 36 1 0 -1.794319 -2.709199 -1.362676 37 1 0 -0.404424 -3.499298 -0.605078 38 1 0 -1.061807 1.212650 -1.357590 39 1 0 -2.832375 0.046528 -2.534886 40 1 0 -5.980245 -1.419257 0.987536 41 1 0 -5.235702 -0.323817 -3.096847 42 1 0 -3.516464 2.292861 2.272971 43 1 0 3.092552 -1.381674 3.188828 44 1 0 -2.666701 4.509456 -1.151444 45 1 0 5.109713 -1.022417 2.258615 46 1 0 3.093393 -0.026788 -1.394579 47 1 0 7.243276 -0.302847 1.289824 48 1 0 5.244925 0.693631 -2.384771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424093 0.000000 3 F 8.739522 4.676875 0.000000 4 O 4.626957 4.259496 6.295784 0.000000 5 N 5.098957 3.596820 6.183325 2.935587 0.000000 6 N 2.557319 5.309517 8.715212 3.127546 4.789948 7 N 5.961269 4.726933 6.536826 2.781736 1.353701 8 N 7.177241 4.952486 6.359296 4.782997 2.186093 9 N 9.342818 12.815714 15.799367 9.545340 11.047562 10 C 3.870497 2.880769 5.667436 1.409483 2.479674 11 C 2.833792 3.086659 6.364237 2.393212 3.840916 12 C 3.690823 2.940030 6.375003 2.408107 1.452393 13 C 5.023696 2.367012 4.132061 2.420476 2.914535 14 C 3.904965 4.100904 6.397028 2.818518 5.030893 15 C 1.746747 4.129704 7.833922 3.031547 4.305539 16 C 5.226304 1.354045 3.585503 3.732871 3.462981 17 C 6.263531 3.610937 3.609243 2.750780 3.661027 18 C 2.534592 6.234974 9.974749 4.408579 5.650879 19 C 6.524710 2.333752 2.343538 4.864737 4.500438 20 C 7.400945 4.104746 2.352637 4.138092 4.654575 21 C 5.979206 3.793025 6.072083 4.202126 1.339738 22 C 1.715607 5.990007 10.144943 5.152487 5.882027 23 C 7.485186 3.585208 1.342747 4.990772 4.982779 24 C 3.980690 7.614465 11.139177 5.202131 6.596819 25 C 7.099847 5.359147 6.600765 4.020234 2.090775 26 C 4.699931 8.699931 12.436882 6.571683 7.738261 27 C 4.973727 8.038969 11.087699 4.912815 6.648684 28 C 6.073138 9.972954 13.544522 7.492380 8.748291 29 C 6.289337 9.399801 12.311290 6.082485 7.797235 30 C 6.758222 10.289571 13.489889 7.284022 8.776621 31 C 8.187379 11.683612 14.756237 8.512108 10.013956 32 H 2.768178 2.335050 6.061528 3.303316 4.109980 33 H 3.303188 3.868349 7.431085 2.595965 2.072591 34 H 3.426772 2.283129 6.335365 3.354994 2.060078 35 H 4.375534 4.954549 6.954728 2.531605 5.195958 36 H 4.774729 3.924204 5.471585 3.107889 5.185637 37 H 3.799119 4.610438 7.084007 3.846365 5.940628 38 H 5.232245 4.593899 6.389824 0.976185 2.448688 39 H 6.481190 4.488013 4.491552 2.335170 3.862938 40 H 6.920389 2.571243 2.608777 5.835238 5.198605 41 H 8.358239 5.187675 2.592286 4.760748 5.451920 42 H 5.881625 3.417115 6.091107 4.875431 2.128662 43 H 2.451184 6.800786 11.102662 6.197130 6.709334 44 H 8.035167 6.361858 7.098910 4.616358 3.132073 45 H 4.427997 8.672338 12.665853 7.068900 7.998254 46 H 4.906338 7.423012 10.170796 3.978089 5.977019 47 H 6.770207 10.828676 14.534229 8.532465 9.661977 48 H 7.112280 9.876963 12.436173 6.231625 8.087453 6 7 8 9 10 6 N 0.000000 7 N 5.078269 0.000000 8 N 6.938423 2.249308 0.000000 9 N 7.610936 10.657921 12.632616 0.000000 10 C 3.224439 2.982867 4.494340 10.375159 0.000000 11 C 2.494275 4.458806 5.936403 10.048243 1.559736 12 C 3.560407 2.434764 3.607762 10.397448 1.546000 13 C 4.670322 3.425352 4.397749 11.823924 1.535392 14 C 3.028618 5.390398 7.023855 10.107413 2.555170 15 C 1.295144 4.895757 6.489930 8.866406 2.559040 16 C 5.512067 4.302326 4.664063 12.912754 2.569474 17 C 5.504858 3.711111 4.718312 12.232364 2.550949 18 C 1.381025 5.991745 7.745280 6.859103 4.442771 19 C 6.842940 5.223542 5.209659 14.214336 3.859550 20 C 6.838042 4.733735 5.254797 13.589393 3.842409 21 C 6.032690 2.197217 1.322204 12.227714 3.599014 22 C 2.311021 6.489663 7.950833 7.759630 4.820649 23 C 7.390156 5.376706 5.462865 14.497207 4.324690 24 C 2.460645 6.697395 8.582975 5.384761 5.551947 25 C 6.382607 1.319465 1.354223 11.684924 4.128776 26 C 3.743266 7.892008 9.668941 4.826331 6.841121 27 C 2.839244 6.472358 8.536286 4.825767 5.605305 28 C 4.878646 8.742492 10.585120 3.506121 7.938521 29 C 4.222104 7.480205 9.557481 3.504858 6.897232 30 C 5.072317 8.560666 10.536274 2.591004 7.965145 31 C 6.471620 9.691734 11.671737 1.157748 9.286542 32 H 3.325447 4.973721 6.094475 10.934947 2.139429 33 H 2.939996 2.736284 4.159495 9.418165 2.160468 34 H 4.040444 3.306773 3.917236 11.076160 2.190963 35 H 2.804513 5.296515 7.169968 9.329919 2.833846 36 H 4.065633 5.523316 6.987395 11.073286 2.775011 37 H 3.259654 6.392313 7.981255 10.149664 3.501614 38 H 3.784523 1.933144 4.058294 9.705574 1.942401 39 H 5.287899 3.565454 4.959396 11.544082 2.718275 40 H 7.569752 6.054990 5.759241 15.045958 4.719513 41 H 7.585420 5.312522 5.843682 14.012154 4.714147 42 H 6.382101 3.226249 2.150798 12.832340 4.005035 43 H 3.353599 7.351340 8.696841 7.724057 5.840326 44 H 7.089081 2.100206 2.150591 11.847568 4.964538 45 H 4.100871 8.318076 9.941674 5.627888 7.133989 46 H 2.462336 5.708288 7.856296 5.642525 4.819445 47 H 5.842512 9.700837 11.469269 3.490166 8.918613 48 H 4.851357 7.598731 9.735245 3.487467 7.219640 11 12 13 14 15 11 C 0.000000 12 C 2.544527 0.000000 13 C 2.528602 2.529690 0.000000 14 C 1.532006 3.905431 3.082835 0.000000 15 C 1.508361 2.904318 3.878670 2.488670 0.000000 16 C 3.158199 3.092246 1.391959 3.835074 4.486122 17 C 3.573144 3.640587 1.394244 3.642026 4.926610 18 C 3.677861 4.441962 5.915467 4.281384 2.220548 19 C 4.435993 4.392558 2.447289 4.855629 5.821643 20 C 4.744332 4.800801 2.436078 4.697456 6.175110 21 C 4.902133 2.534060 3.616465 6.123619 5.432209 22 C 3.916124 4.588754 6.201264 4.750896 2.437247 23 C 5.067169 5.076789 2.789318 5.192621 6.524939 24 C 4.946166 5.558681 7.053131 5.339385 3.587507 25 C 5.644343 3.481672 4.231293 6.575864 6.150183 26 C 6.168935 6.707015 8.347279 6.597946 4.726858 27 C 5.229484 5.787968 7.063137 5.403106 4.126413 28 C 7.361050 7.828718 9.450336 7.677432 5.974444 29 C 6.590178 7.054314 8.332540 6.673350 5.509907 30 C 7.544357 7.982594 9.446406 7.712336 6.304023 31 C 8.923478 9.306952 10.749706 9.024089 7.719201 32 H 1.092091 2.818673 2.631807 2.148855 2.107882 33 H 2.797988 1.090835 3.465709 4.147853 2.577081 34 H 2.764457 1.088225 2.829665 4.237222 3.119903 35 H 2.167489 4.184817 3.553578 1.089816 2.749721 36 H 2.173690 4.247320 2.717524 1.091413 3.443998 37 H 2.163833 4.700433 4.023132 1.091975 2.715121 38 H 3.225680 2.419148 2.736494 3.783349 3.759815 39 H 3.767088 3.880339 2.129450 3.654372 4.961955 40 H 5.144106 5.072804 3.422342 5.630826 6.456861 41 H 5.629306 5.710540 3.421307 5.404592 7.036194 42 H 5.091179 2.871893 3.921669 6.399503 5.613957 43 H 4.949976 5.469127 7.203182 5.789482 3.496335 44 H 6.492747 4.465070 5.030448 7.292178 6.988898 45 H 6.349714 6.894511 8.614234 6.890199 4.852129 46 H 4.582134 5.174702 6.216062 4.661249 3.722919 47 H 8.297457 8.737155 10.434456 8.644453 6.868421 48 H 7.054702 7.474746 8.579053 7.012178 6.141091 16 17 18 19 20 16 C 0.000000 17 C 2.366918 0.000000 18 C 6.638416 6.832426 0.000000 19 C 1.381780 2.781514 7.995813 0.000000 20 C 2.750929 1.389544 8.163510 2.421789 0.000000 21 C 3.743843 4.295926 6.815852 4.499298 4.974076 22 C 6.656891 7.306815 1.365072 8.004222 8.566747 23 C 2.359878 2.381870 8.648225 1.383857 1.383012 24 C 7.914748 7.815773 1.474509 9.265906 9.182596 25 C 4.887281 4.341080 7.249263 5.557260 5.068158 26 C 9.125050 9.172373 2.507955 10.488461 10.534318 27 C 8.111819 7.596861 2.484347 9.417267 8.970033 28 C 10.319793 10.168234 3.776983 11.677181 11.544541 29 C 9.431809 8.766348 3.762122 10.721036 10.130246 30 C 10.460127 9.989421 4.268129 11.785706 11.364334 31 C 11.809799 11.212021 5.701369 13.121754 12.578277 32 H 2.737147 3.849089 4.308375 3.961300 4.811345 33 H 4.127699 4.493195 3.619281 5.456751 5.744069 34 H 2.882424 4.123488 4.774698 4.154430 5.111452 35 H 4.566252 3.857300 4.100678 5.588678 5.009769 36 H 3.382751 3.021904 5.347818 4.166868 3.865944 37 H 4.550637 4.642796 4.293396 5.514119 5.589520 38 H 4.019071 2.906484 4.943745 5.075239 4.224624 39 H 3.347358 1.082411 6.636062 3.863885 2.144608 40 H 2.150069 3.863873 8.640302 1.082420 3.407450 41 H 3.833999 2.163651 8.938228 3.395719 1.083181 42 H 3.671057 4.784479 7.085585 4.351646 5.340567 43 H 7.575580 8.346041 2.209214 8.911047 9.592101 44 H 5.775268 4.893794 7.957097 6.342271 5.528258 45 H 9.247180 9.560852 2.736900 10.610510 10.894945 46 H 7.349906 6.637151 2.673028 8.612653 8.000859 47 H 11.250485 11.197854 4.650194 12.615475 12.572005 48 H 9.769689 8.847807 4.629144 11.006575 10.181043 21 22 23 24 25 21 C 0.000000 22 C 6.884625 0.000000 23 C 5.040019 8.845121 0.000000 24 C 7.799633 2.535122 9.807025 0.000000 25 C 2.091873 7.678915 5.610870 7.930401 0.000000 26 C 8.869195 3.020868 11.104495 1.399759 9.076866 27 C 7.921397 3.767815 9.769532 1.399178 7.692066 28 C 9.895465 4.401919 12.211108 2.419928 9.889501 29 C 9.052585 4.947964 11.005311 2.420482 8.630449 30 C 9.980685 5.205136 12.168916 2.793757 9.688676 31 C 11.205623 6.614559 13.445335 4.227013 10.762076 32 H 4.944179 4.214736 4.828595 5.692009 6.038180 33 H 3.200069 3.836997 6.118758 4.636904 3.871679 34 H 2.646246 4.608728 5.095280 6.034314 4.138940 35 H 6.401993 4.864373 5.744551 4.908046 6.525631 36 H 6.155548 5.775300 4.342713 6.402869 6.589301 37 H 7.003310 4.619082 5.948797 5.360966 7.592516 38 H 3.684196 5.686669 5.122685 5.628205 3.148084 39 H 4.686572 7.300184 3.366719 7.450323 4.287974 40 H 5.005229 8.497840 2.160270 9.974416 6.300882 41 H 5.760545 9.443126 2.140752 9.862504 5.537223 42 H 1.080481 6.948411 5.129459 8.185894 3.150851 43 H 7.625433 1.079420 9.815333 2.939151 8.488530 44 H 3.136457 8.500282 6.203967 8.497066 1.080725 45 H 9.048440 2.723863 11.343147 2.160297 9.484178 46 H 7.289776 4.033471 8.867267 2.143604 6.947334 47 H 10.763828 5.060738 13.199686 3.401939 10.820297 48 H 9.353580 5.888590 11.160289 3.402949 8.698586 26 27 28 29 30 26 C 0.000000 27 C 2.410108 0.000000 28 C 1.383300 2.784111 0.000000 29 C 2.784937 1.384017 2.422739 0.000000 30 C 2.406094 2.405396 1.398890 1.397796 0.000000 31 C 3.716272 3.716199 2.452156 2.451692 1.433256 32 H 6.804393 6.147469 8.072478 7.524822 8.389770 33 H 5.736263 4.913138 6.828724 6.151169 7.009417 34 H 7.073301 6.471062 8.285844 7.776564 8.598637 35 H 6.227618 4.719960 7.173015 5.904591 7.036521 36 H 7.679380 6.390251 8.743037 7.629795 8.723691 37 H 6.494750 5.582279 7.599103 6.831626 7.748151 38 H 6.964447 5.258680 7.814167 6.333783 7.541833 39 H 8.837507 7.052268 9.726078 8.129801 9.413472 40 H 11.136995 10.234857 12.374369 11.565637 12.573271 41 H 11.239428 9.522007 12.178433 10.605958 11.892551 42 H 9.185211 8.471366 10.291900 9.658207 10.509346 43 H 2.909619 4.306868 4.241940 5.304553 5.279396 44 H 9.643883 8.107281 10.344961 8.923300 10.016797 45 H 1.083523 3.398095 2.129047 3.868363 3.382243 46 H 3.387639 1.082381 3.866434 2.143558 3.389843 47 H 2.144058 3.867800 1.083697 3.404723 2.156342 48 H 3.868780 2.145686 3.404701 1.083850 2.154945 31 32 33 34 35 31 C 0.000000 32 H 9.794850 0.000000 33 H 8.328563 3.261193 0.000000 34 H 9.962158 2.611045 1.776495 0.000000 35 H 8.283807 3.057373 4.257204 4.743859 0.000000 36 H 10.008976 2.496507 4.720571 4.537545 1.773387 37 H 9.063868 2.474373 4.851097 4.876419 1.771827 38 H 8.710401 4.037684 2.604836 3.468401 3.483490 39 H 10.567126 4.310993 4.538705 4.588186 3.552419 40 H 13.936011 4.486311 6.129524 4.630219 6.458636 41 H 13.044493 5.790053 6.600441 6.112931 5.572295 42 H 11.780774 4.905013 3.582623 2.545108 6.834576 43 H 6.617698 5.148150 4.680060 5.393198 5.918620 44 H 10.992275 6.969868 4.767068 5.190954 7.123058 45 H 4.579213 6.830380 5.947071 7.098547 6.679963 46 H 4.592440 5.585958 4.414558 5.959454 3.881222 47 H 2.674521 8.946691 7.721156 9.127946 8.185632 48 H 2.673394 8.055599 6.632905 8.294043 6.130335 36 37 38 39 40 36 H 0.000000 37 H 1.769186 0.000000 38 H 3.989674 4.816729 0.000000 39 H 3.169490 4.710838 2.425032 0.000000 40 H 4.970858 6.160582 6.051246 4.946217 0.000000 41 H 4.532164 6.295542 4.775683 2.495784 4.293776 42 H 6.419060 7.177540 4.513665 5.350652 4.637066 43 H 6.808819 5.577355 6.682748 8.360946 9.336099 44 H 7.274246 8.340058 3.672481 4.675370 7.120706 45 H 7.976506 6.688900 7.494005 9.337936 11.169615 46 H 5.575489 4.991629 4.336272 6.034931 9.483899 47 H 9.721338 8.502662 8.847594 10.782820 13.274007 48 H 7.885106 7.256935 6.410877 8.104570 11.909710 41 42 43 44 45 41 H 0.000000 42 H 6.215926 0.000000 43 H 10.487544 7.617092 0.000000 44 H 5.809036 4.166774 9.311947 0.000000 45 H 11.670331 9.241331 2.250178 10.134236 0.000000 46 H 8.506454 7.907079 4.779470 7.335891 4.289831 47 H 13.227555 11.111988 4.690266 11.283869 2.451209 48 H 10.553948 10.050574 6.324920 8.869918 4.952186 46 47 48 46 H 0.000000 47 H 4.950127 0.000000 48 H 2.475596 4.299887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2754924 0.0626718 0.0595100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.9254088273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.002370 -0.002225 0.004732 Rot= 1.000000 -0.000051 -0.000122 -0.000024 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1624 969. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 909. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77774206 A.U. after 10 cycles NFock= 10 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 -0.000264153 0.000000431 -0.000094895 2 9 0.000197007 -0.000248906 0.000023625 3 9 0.000170620 0.000017977 0.000079972 4 8 0.000011129 -0.000400251 0.000197527 5 7 -0.000195053 -0.000434098 -0.000164960 6 7 0.000090943 -0.000070559 0.000267547 7 7 -0.000006303 0.000217310 0.000339668 8 7 0.000205632 -0.000192670 -0.000130331 9 7 -0.000331064 -0.000120754 0.000206983 10 6 0.000122608 0.000022775 -0.000060260 11 6 0.000003473 0.000213655 -0.000334809 12 6 0.000120308 0.000177221 -0.000084215 13 6 0.000094923 0.000142234 -0.000223158 14 6 0.000007102 0.000117747 0.000009334 15 6 0.000352498 -0.000197251 0.000028436 16 6 0.000049311 0.000042238 0.000010188 17 6 0.000179288 -0.000137692 0.000155056 18 6 -0.000166878 0.000188677 -0.000273006 19 6 -0.000049958 0.000021050 -0.000116838 20 6 -0.000096628 -0.000078030 0.000118424 21 6 0.000378126 0.000587211 -0.000248331 22 6 0.000056515 -0.000073874 0.000092562 23 6 -0.000206222 0.000002776 -0.000149419 24 6 0.000084032 0.000025567 -0.000144232 25 6 -0.000492459 0.000004494 0.000202693 26 6 -0.000131635 0.000119980 -0.000303762 27 6 -0.000170351 -0.000160114 0.000328565 28 6 -0.000284529 0.000044313 -0.000268239 29 6 0.000194343 -0.000102511 0.000411643 30 6 0.000060727 -0.000014832 0.000084143 31 6 0.000574703 0.000216702 -0.000352035 32 1 -0.000192422 -0.000141008 0.000262698 33 1 -0.000021222 -0.000011933 -0.000060722 34 1 -0.000045291 -0.000066164 -0.000000130 35 1 -0.000046012 0.000089609 0.000151095 36 1 -0.000169428 0.000058539 -0.000034400 37 1 0.000008585 -0.000058136 0.000027947 38 1 -0.000017115 0.000149076 -0.000068349 39 1 0.000143298 0.000035853 0.000048996 40 1 0.000015490 0.000012813 -0.000044916 41 1 -0.000006685 -0.000000952 0.000073554 42 1 -0.000107087 0.000025573 0.000030210 43 1 -0.000030379 0.000007106 -0.000076326 44 1 -0.000026128 0.000031077 0.000044442 45 1 -0.000032266 -0.000056081 0.000082840 46 1 -0.000187087 -0.000055551 0.000029827 47 1 0.000074020 0.000046682 -0.000104471 48 1 0.000081675 0.000002682 0.000029826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587211 RMS 0.000175028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500079 RMS 0.000146085 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= -1.08D-04 DEPred=-1.13D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.2426D-01 3.6123D-01 Trust test= 9.55D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00231 0.00339 0.00405 0.00673 0.00709 Eigenvalues --- 0.00936 0.01104 0.01245 0.01440 0.01629 Eigenvalues --- 0.01631 0.01670 0.01706 0.01756 0.01805 Eigenvalues --- 0.02013 0.02117 0.02124 0.02174 0.02180 Eigenvalues --- 0.02188 0.02210 0.02211 0.02217 0.02225 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02302 Eigenvalues --- 0.02304 0.02316 0.02346 0.02395 0.02501 Eigenvalues --- 0.02531 0.02585 0.02589 0.03779 0.04680 Eigenvalues --- 0.04822 0.05131 0.05485 0.05578 0.05669 Eigenvalues --- 0.05849 0.06529 0.07216 0.09298 0.12729 Eigenvalues --- 0.14902 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.16080 0.16973 Eigenvalues --- 0.17208 0.18591 0.18838 0.21920 0.22308 Eigenvalues --- 0.22610 0.23057 0.23316 0.23643 0.23969 Eigenvalues --- 0.24119 0.24212 0.24730 0.24852 0.24993 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25027 Eigenvalues --- 0.26065 0.26498 0.27664 0.29159 0.29267 Eigenvalues --- 0.29555 0.31393 0.32254 0.32738 0.34522 Eigenvalues --- 0.34558 0.34643 0.34737 0.34942 0.35044 Eigenvalues --- 0.35228 0.35458 0.35506 0.35522 0.35624 Eigenvalues --- 0.35629 0.35673 0.35725 0.35900 0.35971 Eigenvalues --- 0.36106 0.39444 0.40320 0.42125 0.42734 Eigenvalues --- 0.43220 0.43305 0.44170 0.45990 0.46057 Eigenvalues --- 0.46922 0.47073 0.47512 0.47758 0.47968 Eigenvalues --- 0.48123 0.48390 0.48582 0.49803 0.51880 Eigenvalues --- 0.52589 0.52894 0.55010 0.56066 0.59293 Eigenvalues --- 0.61893 0.65770 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.60777815D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.05569 0.22313 0.28097 0.55159 Iteration 1 RMS(Cart)= 0.01215483 RMS(Int)= 0.00002738 Iteration 2 RMS(Cart)= 0.00005619 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00015 0.00391 -0.00391 -0.00000 3.30087 R2 3.24203 0.00016 0.00357 -0.00324 0.00034 3.24236 R3 2.55877 0.00012 0.00323 -0.00301 0.00023 2.55900 R4 2.53742 -0.00018 -0.00488 0.00456 -0.00032 2.53710 R5 2.66354 -0.00019 -0.00488 0.00444 -0.00044 2.66310 R6 1.84472 0.00015 -0.00059 0.00066 0.00007 1.84479 R7 2.55812 -0.00005 -0.00080 0.00062 -0.00018 2.55795 R8 2.74463 0.00032 -0.00264 0.00278 0.00014 2.74477 R9 2.53174 0.00008 0.00312 -0.00286 0.00026 2.53199 R10 2.44747 -0.00028 -0.00385 0.00352 -0.00033 2.44714 R11 2.60976 -0.00040 -0.00158 0.00115 -0.00043 2.60933 R12 2.49343 0.00017 0.00076 -0.00059 0.00017 2.49360 R13 2.49860 -0.00027 -0.00449 0.00401 -0.00048 2.49813 R14 2.55911 -0.00050 -0.00156 0.00113 -0.00043 2.55868 R15 2.18783 -0.00041 -0.00099 0.00083 -0.00016 2.18767 R16 2.94747 -0.00023 0.00212 -0.00254 -0.00042 2.94705 R17 2.92152 0.00013 0.00023 -0.00019 0.00004 2.92155 R18 2.90147 -0.00044 -0.00070 0.00021 -0.00049 2.90098 R19 2.89507 -0.00027 -0.00043 0.00011 -0.00032 2.89475 R20 2.85039 -0.00006 -0.00090 0.00071 -0.00019 2.85020 R21 2.06375 0.00036 0.00178 -0.00136 0.00042 2.06417 R22 2.06138 -0.00003 0.00018 -0.00017 0.00001 2.06139 R23 2.05645 0.00004 0.00039 -0.00031 0.00009 2.05653 R24 2.63042 -0.00013 -0.00146 0.00134 -0.00013 2.63029 R25 2.63474 -0.00035 -0.00042 0.00013 -0.00030 2.63444 R26 2.05945 -0.00010 -0.00066 0.00057 -0.00009 2.05936 R27 2.06247 0.00016 0.00042 -0.00027 0.00015 2.06262 R28 2.06353 0.00006 0.00023 -0.00015 0.00008 2.06361 R29 2.61119 0.00007 -0.00047 0.00051 0.00005 2.61123 R30 2.62586 0.00011 -0.00070 0.00075 0.00005 2.62590 R31 2.04546 0.00007 0.00035 -0.00027 0.00008 2.04554 R32 2.57961 0.00011 -0.00032 0.00041 0.00010 2.57971 R33 2.78642 -0.00008 0.00003 -0.00014 -0.00011 2.78631 R34 2.61511 -0.00004 0.00081 -0.00083 -0.00002 2.61510 R35 2.04548 -0.00005 -0.00014 0.00008 -0.00006 2.04542 R36 2.61351 -0.00008 0.00055 -0.00060 -0.00005 2.61346 R37 2.04691 -0.00007 -0.00001 -0.00006 -0.00007 2.04684 R38 2.04181 0.00005 0.00046 -0.00041 0.00005 2.04187 R39 2.03981 -0.00008 -0.00024 0.00014 -0.00010 2.03971 R40 2.64516 -0.00022 -0.00181 0.00156 -0.00025 2.64491 R41 2.64406 -0.00047 -0.00084 0.00038 -0.00046 2.64360 R42 2.04227 -0.00001 -0.00016 0.00011 -0.00005 2.04223 R43 2.61406 0.00010 -0.00006 0.00015 0.00009 2.61415 R44 2.04756 0.00010 0.00101 -0.00087 0.00014 2.04770 R45 2.61541 0.00024 0.00012 0.00009 0.00020 2.61562 R46 2.04540 0.00014 0.00062 -0.00043 0.00019 2.04559 R47 2.64352 -0.00031 -0.00104 0.00071 -0.00032 2.64319 R48 2.04789 0.00000 0.00033 -0.00031 0.00001 2.04790 R49 2.64145 -0.00020 -0.00089 0.00068 -0.00020 2.64125 R50 2.04818 -0.00003 0.00033 -0.00036 -0.00002 2.04816 R51 2.70846 0.00030 0.00153 -0.00118 0.00035 2.70881 A1 1.56174 -0.00015 -0.00201 0.00171 -0.00030 1.56144 A2 1.87846 0.00010 0.00347 -0.00317 0.00030 1.87876 A3 2.10028 0.00044 -0.00049 0.00099 0.00051 2.10079 A4 1.90809 -0.00039 -0.00178 0.00129 -0.00049 1.90759 A5 2.27418 -0.00005 0.00222 -0.00220 0.00002 2.27420 A6 1.95662 0.00010 0.00265 -0.00253 0.00011 1.95673 A7 1.79604 0.00013 0.00033 -0.00041 -0.00008 1.79596 A8 1.79431 -0.00001 0.00102 -0.00149 -0.00046 1.79385 A9 1.87287 0.00003 0.00175 -0.00204 -0.00029 1.87258 A10 1.90322 -0.00009 0.00035 -0.00008 0.00027 1.90349 A11 1.92831 0.00007 -0.00012 0.00025 0.00012 1.92843 A12 1.92036 0.00029 0.00150 -0.00088 0.00062 1.92098 A13 1.91220 -0.00044 -0.00513 0.00401 -0.00112 1.91108 A14 1.92616 0.00014 0.00168 -0.00129 0.00038 1.92654 A15 1.94549 -0.00035 -0.00385 0.00298 -0.00086 1.94463 A16 1.97274 0.00023 -0.00084 0.00094 0.00012 1.97286 A17 1.85393 0.00005 0.00014 0.00004 0.00017 1.85410 A18 1.91770 0.00010 -0.00080 0.00080 0.00003 1.91772 A19 1.89876 0.00006 0.00439 -0.00404 0.00035 1.89911 A20 1.87135 -0.00008 0.00143 -0.00118 0.00026 1.87161 A21 1.94684 0.00043 0.00100 -0.00038 0.00061 1.94745 A22 1.89064 -0.00001 0.00112 -0.00054 0.00058 1.89122 A23 1.87613 -0.00022 0.00127 -0.00182 -0.00055 1.87558 A24 1.89912 -0.00018 -0.00462 0.00423 -0.00039 1.89873 A25 1.94373 -0.00011 -0.00087 0.00046 -0.00041 1.94332 A26 1.90635 0.00009 0.00228 -0.00211 0.00018 1.90653 A27 2.14097 -0.00009 0.00176 -0.00175 0.00002 2.14098 A28 2.11209 -0.00006 -0.00190 0.00171 -0.00018 2.11191 A29 2.03013 0.00015 0.00011 0.00005 0.00016 2.03028 A30 1.92662 -0.00021 -0.00671 0.00592 -0.00078 1.92584 A31 1.93356 -0.00009 0.00003 -0.00019 -0.00015 1.93341 A32 1.91935 0.00005 0.00169 -0.00144 0.00025 1.91960 A33 1.89865 0.00011 0.00167 -0.00151 0.00017 1.89882 A34 1.89547 0.00009 0.00200 -0.00174 0.00026 1.89574 A35 1.88931 0.00005 0.00149 -0.00122 0.00028 1.88958 A36 1.98268 0.00013 -0.00023 0.00044 0.00022 1.98290 A37 2.10967 0.00001 0.00219 -0.00211 0.00009 2.10976 A38 2.19039 -0.00014 -0.00184 0.00156 -0.00027 2.19012 A39 2.07823 -0.00010 -0.00055 0.00044 -0.00011 2.07812 A40 2.04348 0.00019 0.00030 -0.00009 0.00021 2.04370 A41 2.16147 -0.00008 0.00025 -0.00035 -0.00011 2.16137 A42 2.13126 -0.00006 -0.00061 0.00049 -0.00012 2.13114 A43 2.06025 -0.00011 -0.00497 0.00452 -0.00044 2.05981 A44 2.09165 0.00017 0.00557 -0.00501 0.00057 2.09221 A45 2.00033 -0.00004 -0.00101 0.00091 -0.00009 2.00024 A46 2.07663 -0.00027 -0.00317 0.00255 -0.00062 2.07601 A47 2.20621 0.00032 0.00418 -0.00347 0.00071 2.20692 A48 2.04451 0.00002 0.00105 -0.00095 0.00010 2.04461 A49 2.11232 0.00001 0.00088 -0.00083 0.00006 2.11237 A50 2.12636 -0.00003 -0.00193 0.00177 -0.00016 2.12620 A51 2.06697 0.00004 0.00180 -0.00164 0.00016 2.06713 A52 2.12230 0.00001 0.00147 -0.00138 0.00009 2.12238 A53 2.09392 -0.00005 -0.00327 0.00302 -0.00025 2.09367 A54 1.92713 0.00028 0.00076 -0.00013 0.00063 1.92777 A55 2.14349 -0.00005 -0.00022 0.00017 -0.00005 2.14345 A56 2.21252 -0.00023 -0.00051 -0.00007 -0.00058 2.21194 A57 1.92338 -0.00004 0.00060 -0.00054 0.00006 1.92344 A58 2.10942 0.00004 0.00178 -0.00169 0.00008 2.10950 A59 2.25037 -0.00001 -0.00237 0.00223 -0.00015 2.25022 A60 2.06848 -0.00002 0.00091 -0.00091 0.00000 2.06848 A61 2.08267 0.00008 0.00170 -0.00150 0.00019 2.08287 A62 2.13203 -0.00006 -0.00261 0.00241 -0.00020 2.13183 A63 2.12044 0.00033 0.00262 -0.00193 0.00069 2.12112 A64 2.08797 -0.00026 -0.00298 0.00240 -0.00057 2.08740 A65 2.07478 -0.00007 0.00035 -0.00047 -0.00011 2.07467 A66 1.99917 -0.00001 -0.00033 0.00074 0.00040 1.99957 A67 2.12542 0.00006 0.00086 -0.00091 -0.00005 2.12538 A68 2.15859 -0.00005 -0.00054 0.00017 -0.00036 2.15823 A69 2.10844 0.00006 0.00004 0.00005 0.00009 2.10853 A70 2.10083 -0.00006 -0.00131 0.00113 -0.00017 2.10065 A71 2.07389 0.00001 0.00126 -0.00118 0.00008 2.07397 A72 2.10908 -0.00006 -0.00191 0.00173 -0.00018 2.10890 A73 2.07594 -0.00012 -0.00346 0.00301 -0.00045 2.07549 A74 2.09816 0.00017 0.00537 -0.00474 0.00063 2.09879 A75 2.08957 0.00015 0.00151 -0.00121 0.00030 2.08986 A76 2.09825 0.00006 0.00228 -0.00196 0.00032 2.09856 A77 2.09537 -0.00021 -0.00379 0.00317 -0.00062 2.09475 A78 2.08904 0.00023 0.00312 -0.00258 0.00054 2.08957 A79 2.09967 -0.00003 0.00060 -0.00057 0.00003 2.09970 A80 2.09448 -0.00020 -0.00372 0.00315 -0.00057 2.09391 A81 2.09545 -0.00031 -0.00311 0.00248 -0.00063 2.09482 A82 2.09353 0.00014 0.00057 -0.00032 0.00024 2.09377 A83 2.09420 0.00017 0.00254 -0.00215 0.00039 2.09460 A84 3.14288 -0.00011 -0.00186 -0.00032 -0.00218 3.14070 A85 3.14133 -0.00001 -0.00028 0.00006 -0.00022 3.14111 D1 0.00679 0.00000 -0.00034 0.00014 -0.00020 0.00659 D2 3.11781 0.00005 0.00502 -0.00350 0.00151 3.11932 D3 -0.00500 0.00002 0.00076 -0.00055 0.00021 -0.00479 D4 3.13046 -0.00000 0.00087 -0.00090 -0.00002 3.13043 D5 -2.80677 -0.00027 0.00877 -0.00869 0.00008 -2.80669 D6 -0.72722 0.00003 0.01175 -0.01094 0.00081 -0.72641 D7 1.39265 0.00020 0.01399 -0.01244 0.00154 1.39419 D8 3.10999 -0.00008 -0.00353 0.00283 -0.00070 3.10929 D9 0.00299 -0.00015 -0.00256 0.00082 -0.00173 0.00126 D10 -0.98905 -0.00001 -0.01080 0.01149 0.00068 -0.98836 D11 1.10070 0.00003 -0.01518 0.01612 0.00095 1.10165 D12 -3.12455 0.00001 -0.01119 0.01237 0.00117 -3.12337 D13 2.10974 0.00008 -0.01211 0.01406 0.00195 2.11169 D14 -2.08370 0.00011 -0.01649 0.01870 0.00222 -2.08148 D15 -0.02577 0.00010 -0.01250 0.01494 0.00244 -0.02332 D16 -0.00761 0.00013 0.00242 -0.00088 0.00154 -0.00607 D17 -3.13991 0.00003 -0.00236 0.00261 0.00025 -3.13967 D18 -3.11005 0.00004 0.00360 -0.00324 0.00036 -3.10969 D19 0.04083 -0.00006 -0.00118 0.00025 -0.00093 0.03990 D20 -0.00653 -0.00002 -0.00020 0.00033 0.00013 -0.00641 D21 -3.11590 -0.00007 -0.00592 0.00424 -0.00169 -3.11758 D22 0.00258 0.00003 0.00082 -0.00078 0.00004 0.00263 D23 -3.13354 0.00002 0.00050 -0.00043 0.00007 -3.13347 D24 0.00253 0.00012 0.00193 -0.00052 0.00142 0.00395 D25 -3.14094 0.00002 -0.00072 0.00089 0.00017 -3.14077 D26 0.00850 -0.00005 -0.00114 0.00051 -0.00062 0.00788 D27 3.14035 0.00005 0.00387 -0.00314 0.00074 3.14108 D28 -0.00693 -0.00004 -0.00056 0.00002 -0.00054 -0.00746 D29 3.13658 0.00005 0.00215 -0.00141 0.00074 3.13732 D30 -0.91173 -0.00001 0.00003 -0.00238 -0.00235 -0.91407 D31 1.25847 0.00002 -0.00462 0.00174 -0.00289 1.25558 D32 -2.97738 0.00008 -0.00325 0.00085 -0.00240 -2.97978 D33 -2.98023 -0.00008 -0.00225 -0.00060 -0.00285 -2.98307 D34 -0.81003 -0.00005 -0.00690 0.00352 -0.00339 -0.81342 D35 1.23730 0.00001 -0.00553 0.00262 -0.00290 1.23440 D36 1.18234 -0.00015 -0.00198 -0.00102 -0.00300 1.17934 D37 -2.93066 -0.00012 -0.00663 0.00310 -0.00354 -2.93420 D38 -0.88332 -0.00006 -0.00526 0.00220 -0.00305 -0.88637 D39 1.16207 0.00015 0.00412 0.00947 0.01359 1.17566 D40 -0.92266 0.00001 0.00510 0.00765 0.01274 -0.90992 D41 -3.02496 0.00008 0.00582 0.00721 0.01303 -3.01193 D42 -3.07138 0.00029 0.00732 0.00644 0.01376 -3.05761 D43 1.12708 0.00016 0.00830 0.00462 0.01292 1.13999 D44 -0.97522 0.00023 0.00902 0.00418 0.01320 -0.96202 D45 -0.95910 0.00002 0.00299 0.01003 0.01302 -0.94608 D46 -3.04384 -0.00011 0.00396 0.00821 0.01217 -3.03166 D47 1.13705 -0.00004 0.00468 0.00777 0.01246 1.14951 D48 -3.08681 -0.00026 -0.00835 -0.00341 -0.01176 -3.09858 D49 0.05617 -0.00016 -0.00191 -0.00764 -0.00955 0.04662 D50 1.13655 -0.00007 -0.00729 -0.00351 -0.01080 1.12575 D51 -2.00365 0.00003 -0.00085 -0.00774 -0.00859 -2.01223 D52 -0.98058 -0.00023 -0.00690 -0.00420 -0.01109 -0.99167 D53 2.16241 -0.00013 -0.00045 -0.00842 -0.00888 2.15353 D54 1.12353 0.00006 0.00139 -0.00109 0.00029 1.12383 D55 -0.98071 0.00012 0.00368 -0.00298 0.00070 -0.98002 D56 -3.06855 0.00007 0.00071 -0.00042 0.00029 -3.06826 D57 -1.07731 -0.00005 0.00585 -0.00510 0.00075 -1.07656 D58 3.10163 0.00000 0.00814 -0.00699 0.00115 3.10278 D59 1.01380 -0.00004 0.00517 -0.00443 0.00074 1.01453 D60 -3.12108 -0.00005 0.00201 -0.00179 0.00022 -3.12086 D61 1.05786 0.00001 0.00430 -0.00368 0.00062 1.05848 D62 -1.02998 -0.00003 0.00133 -0.00112 0.00021 -1.02977 D63 1.94742 0.00009 0.00139 -0.00188 -0.00049 1.94693 D64 -1.22859 0.00015 0.00745 -0.00600 0.00145 -1.22714 D65 -2.15047 -0.00013 -0.00486 0.00336 -0.00150 -2.15197 D66 0.95671 -0.00007 0.00120 -0.00077 0.00043 0.95714 D67 -0.08965 -0.00005 0.00078 -0.00171 -0.00093 -0.09057 D68 3.01753 0.00002 0.00684 -0.00583 0.00101 3.01854 D69 0.00036 -0.00012 0.00214 -0.00293 -0.00081 -0.00045 D70 3.14092 0.00003 0.00425 -0.00338 0.00087 -3.14140 D71 3.14062 -0.00021 -0.00404 0.00111 -0.00293 3.13769 D72 -0.00200 -0.00007 -0.00192 0.00066 -0.00125 -0.00325 D73 -3.14137 -0.00002 -0.00443 0.00372 -0.00072 3.14109 D74 0.00842 -0.00006 -0.00516 0.00407 -0.00109 0.00733 D75 0.00153 0.00008 0.00161 -0.00025 0.00136 0.00289 D76 -3.13186 0.00004 0.00088 0.00010 0.00099 -3.13087 D77 3.14150 0.00016 0.00293 -0.00095 0.00197 -3.13972 D78 0.00080 0.00012 0.00220 -0.00070 0.00150 0.00231 D79 0.00092 0.00001 0.00085 -0.00052 0.00033 0.00124 D80 -3.13978 -0.00002 0.00012 -0.00027 -0.00014 -3.13992 D81 -0.00004 -0.00003 -0.00029 -0.00027 -0.00056 -0.00061 D82 -3.14013 -0.00003 -0.00128 0.00074 -0.00054 -3.14067 D83 3.13320 0.00001 0.00040 -0.00059 -0.00019 3.13301 D84 -0.00689 0.00000 -0.00059 0.00042 -0.00017 -0.00705 D85 0.00256 -0.00003 -0.00105 0.00085 -0.00019 0.00237 D86 -3.13226 -0.00001 -0.00119 0.00125 0.00007 -3.13219 D87 3.13822 -0.00001 -0.00074 0.00050 -0.00023 3.13798 D88 0.00339 0.00001 -0.00088 0.00090 0.00003 0.00342 D89 -3.02117 -0.00001 0.00277 -0.00326 -0.00049 -3.02166 D90 0.12077 -0.00001 0.00359 -0.00404 -0.00046 0.12032 D91 0.12660 -0.00003 0.00243 -0.00289 -0.00045 0.12614 D92 -3.01465 -0.00003 0.00325 -0.00368 -0.00042 -3.01507 D93 -3.14149 -0.00000 -0.00008 -0.00003 -0.00012 3.14158 D94 0.00073 0.00004 0.00062 -0.00005 0.00056 0.00129 D95 -0.00080 0.00003 0.00064 -0.00029 0.00035 -0.00045 D96 3.14141 0.00007 0.00134 -0.00031 0.00103 -3.14074 D97 3.14108 0.00001 -0.00017 0.00041 0.00024 3.14132 D98 -0.00114 -0.00003 -0.00088 0.00043 -0.00045 -0.00159 D99 -0.00199 0.00002 0.00080 -0.00059 0.00022 -0.00178 D100 3.13897 -0.00003 0.00010 -0.00057 -0.00047 3.13850 D101 -3.13579 0.00001 0.00121 -0.00109 0.00012 -3.13567 D102 0.01323 0.00001 0.00235 -0.00209 0.00026 0.01349 D103 0.00546 0.00000 0.00039 -0.00030 0.00009 0.00554 D104 -3.12871 0.00001 0.00154 -0.00131 0.00023 -3.12848 D105 3.13717 -0.00001 -0.00154 0.00137 -0.00018 3.13699 D106 -0.00252 -0.00001 -0.00195 0.00172 -0.00023 -0.00275 D107 -0.00408 -0.00001 -0.00074 0.00060 -0.00014 -0.00423 D108 3.13941 -0.00001 -0.00115 0.00095 -0.00020 3.13921 D109 -0.00323 0.00000 0.00029 -0.00026 0.00003 -0.00320 D110 -3.14091 0.00000 0.00041 -0.00036 0.00005 -3.14086 D111 3.13105 -0.00000 -0.00085 0.00074 -0.00011 3.13094 D112 -0.00663 -0.00000 -0.00073 0.00064 -0.00009 -0.00672 D113 0.00050 0.00000 0.00041 -0.00033 0.00008 0.00058 D114 -3.13965 0.00000 0.00019 -0.00020 -0.00000 -3.13966 D115 3.14017 0.00000 0.00081 -0.00068 0.00013 3.14031 D116 0.00002 0.00000 0.00060 -0.00055 0.00005 0.00006 D117 -0.00044 -0.00000 -0.00063 0.00053 -0.00010 -0.00054 D118 -3.14058 -0.00000 -0.00053 0.00050 -0.00003 -3.14061 D119 3.13725 -0.00000 -0.00073 0.00062 -0.00011 3.13714 D120 -0.00289 -0.00000 -0.00063 0.00059 -0.00004 -0.00293 D121 0.00179 0.00000 0.00028 -0.00024 0.00004 0.00184 D122 -3.14126 0.00000 0.00018 -0.00021 -0.00003 -3.14128 D123 -3.14123 0.00001 0.00050 -0.00037 0.00013 -3.14110 D124 -0.00109 0.00000 0.00040 -0.00034 0.00006 -0.00104 Item Value Threshold Converged? Maximum Force 0.000500 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.084657 0.000006 NO RMS Displacement 0.012149 0.000004 NO Predicted change in Energy=-2.263985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752185 -1.735140 2.566293 2 9 0 -3.542622 -1.098402 1.741086 3 9 0 -7.012644 -1.089683 -1.394706 4 8 0 -0.864364 0.258262 -1.280445 5 7 0 -2.120718 2.042090 0.696201 6 7 0 1.543753 -1.024437 0.240691 7 7 0 -1.831733 2.737434 -0.428628 8 7 0 -3.491771 3.745263 0.706594 9 7 0 8.639479 0.980521 -1.643464 10 6 0 -1.553334 -0.220035 -0.147952 11 6 0 -0.889551 -1.570245 0.262424 12 6 0 -1.416104 0.808404 0.998196 13 6 0 -3.033414 -0.456680 -0.479611 14 6 0 -0.807653 -2.536519 -0.923377 15 6 0 0.477154 -1.393736 0.875458 16 6 0 -3.957586 -0.881846 0.470389 17 6 0 -3.521122 -0.256005 -1.770095 18 6 0 2.650643 -0.981786 1.065053 19 6 0 -5.294315 -1.102463 0.198608 20 6 0 -4.855916 -0.463773 -2.095764 21 6 0 -3.113427 2.656419 1.353764 22 6 0 2.407752 -1.333823 2.361447 23 6 0 -5.719080 -0.883691 -1.100142 24 6 0 3.947419 -0.568777 0.497781 25 6 0 -2.681302 3.745847 -0.378047 26 6 0 5.129251 -0.641388 1.244073 27 6 0 4.006423 -0.091708 -0.815970 28 6 0 6.336874 -0.243327 0.699234 29 6 0 5.209210 0.307937 -1.372199 30 6 0 6.381454 0.234493 -0.614582 31 6 0 7.630402 0.647106 -1.184350 32 1 0 -1.534041 -2.006853 1.028684 33 1 0 -0.359443 1.041287 1.136631 34 1 0 -1.822653 0.419783 1.929874 35 1 0 -0.152411 -2.133985 -1.695526 36 1 0 -1.796225 -2.705529 -1.354089 37 1 0 -0.408743 -3.498306 -0.594226 38 1 0 -1.050867 1.213295 -1.358778 39 1 0 -2.823631 0.065030 -2.533080 40 1 0 -5.974298 -1.431881 0.973639 41 1 0 -5.225982 -0.306142 -3.101447 42 1 0 -3.515874 2.285748 2.285504 43 1 0 3.094203 -1.373509 3.193457 44 1 0 -2.711499 4.503691 -1.147900 45 1 0 5.113272 -1.018553 2.259784 46 1 0 3.093191 -0.037325 -1.394600 47 1 0 7.246463 -0.304136 1.285207 48 1 0 5.244796 0.677897 -2.390318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419476 0.000000 3 F 8.740635 4.676999 0.000000 4 O 4.624313 4.259490 6.295344 0.000000 5 N 5.100812 3.602262 6.173397 2.944078 0.000000 6 N 2.557363 5.303571 8.711527 3.123812 4.799940 7 N 5.970770 4.727413 6.513215 2.794224 1.353608 8 N 7.176661 4.953166 6.339457 4.796954 2.186480 9 N 9.343782 12.813301 15.790395 9.538159 11.062676 10 C 3.870153 2.880496 5.666987 1.409251 2.480268 11 C 2.833778 3.073738 6.361548 2.392596 3.840950 12 C 3.691885 2.951250 6.375733 2.408169 1.452468 13 C 5.024216 2.366980 4.131872 2.420176 2.908505 14 C 3.905522 4.080147 6.388850 2.818069 5.030987 15 C 1.746746 4.122515 7.832188 3.029304 4.311145 16 C 5.225214 1.354165 3.585409 3.732731 3.460416 17 C 6.265242 3.610885 3.609247 2.750016 3.650341 18 C 2.534839 6.231144 9.972020 4.403902 5.660898 19 C 6.524291 2.334028 2.343388 4.864528 4.495279 20 C 7.402833 4.104743 2.352599 4.137459 4.642814 21 C 5.974861 3.799067 6.065580 4.212897 1.339873 22 C 1.715785 5.987255 10.144563 5.148287 5.888708 23 C 7.486320 3.585477 1.342576 4.990474 4.973454 24 C 3.981039 7.610981 11.134444 5.196089 6.608955 25 C 7.106278 5.357177 6.570880 4.034704 2.090706 26 C 4.701411 8.698118 12.433412 6.565515 7.750050 27 C 4.972991 8.033683 11.079293 4.905384 6.661953 28 C 6.074551 9.971010 13.539222 7.485222 8.760936 29 C 6.288955 9.394940 12.301527 6.074471 7.811108 30 C 6.759149 10.286548 13.481984 7.276388 8.790477 31 C 8.188546 11.680815 14.747185 8.504204 10.028299 32 H 2.768555 2.316721 6.060455 3.303224 4.104714 33 H 3.314845 3.882817 7.430598 2.590431 2.073083 34 H 3.417384 2.301917 6.345655 3.354185 2.059775 35 H 4.374983 4.937233 6.945780 2.530220 5.199442 36 H 4.775505 3.900368 5.461102 3.107707 5.181590 37 H 3.800709 4.586330 7.074867 3.845814 5.940711 38 H 5.229765 4.600211 6.391227 0.976221 2.460573 39 H 6.483107 4.487652 4.491892 2.333486 3.851118 40 H 6.919110 2.571620 2.608509 5.835143 5.195722 41 H 8.360848 5.187630 2.592115 4.760075 5.438656 42 H 5.870494 3.427766 6.096300 4.884383 2.128783 43 H 2.451359 6.799450 11.103160 6.192635 6.715505 44 H 8.044585 6.357709 7.060213 4.631754 3.131966 45 H 4.430184 8.671789 12.664841 7.063683 8.008929 46 H 4.904239 7.415687 10.160480 3.970220 5.990013 47 H 6.772341 10.827882 14.530009 8.525513 9.674491 48 H 7.111560 9.871294 12.424187 6.223323 8.101754 6 7 8 9 10 6 N 0.000000 7 N 5.098388 0.000000 8 N 6.951519 2.249484 0.000000 9 N 7.610468 10.686853 12.662298 0.000000 10 C 3.223361 2.983774 4.495706 10.371660 0.000000 11 C 2.493861 4.463334 5.934936 10.046951 1.559513 12 C 3.562846 2.435104 3.608125 10.398208 1.546019 13 C 4.668151 3.413063 4.390160 11.818482 1.535133 14 C 3.028292 5.395192 7.022968 10.106255 2.554099 15 C 1.294969 4.908987 6.495397 8.865981 2.558871 16 C 5.507978 4.292630 4.656492 12.908246 2.569195 17 C 5.503336 3.689749 4.705847 12.223962 2.550457 18 C 1.380796 6.012934 7.759042 6.859509 4.441292 19 C 6.838643 5.208427 5.196890 14.208542 3.859238 20 C 6.835870 4.708795 5.237374 13.579994 3.841930 21 C 6.039616 2.196867 1.321951 12.244296 3.600421 22 C 2.310805 6.506372 7.958645 7.760794 4.819524 23 C 7.386906 5.354899 5.445403 14.489261 4.324412 24 C 2.459946 6.722192 8.602098 5.385227 5.549494 25 C 6.402307 1.319555 1.353996 11.722132 4.129586 26 C 3.742900 7.916417 9.687808 4.825987 6.839022 27 C 2.837475 6.499088 8.559408 4.826968 5.601216 28 C 4.877951 8.768303 10.607128 3.505428 7.935594 29 C 4.220452 7.507840 9.583510 3.506094 6.892717 30 C 5.071464 8.588116 10.561799 2.591106 7.961483 31 C 6.470865 9.719700 11.699443 1.157664 9.282622 32 H 3.325491 4.971985 6.084677 10.934591 2.139524 33 H 2.948234 2.737624 4.160276 9.418769 2.160200 34 H 4.033832 3.306678 3.916783 11.069750 2.190722 35 H 2.803035 5.306211 7.175449 9.327389 2.832098 36 H 4.065076 5.521194 6.980975 11.071342 2.773345 37 H 3.260268 6.398185 7.979128 10.150423 3.500901 38 H 3.781243 1.948828 4.078558 9.697321 1.942424 39 H 5.287228 3.543208 4.948334 11.533968 2.717306 40 H 7.564675 6.042382 5.747789 15.040990 4.719264 41 H 7.583874 5.284718 5.824306 14.001151 4.713692 42 H 6.382665 3.225967 2.150285 12.841067 4.006522 43 H 3.353293 7.367781 8.704101 7.725758 5.839103 44 H 7.113056 2.100240 2.150159 11.895504 4.965364 45 H 4.101005 8.340749 9.957566 5.627235 7.132914 46 H 2.459538 5.734741 7.879385 5.644400 4.814323 47 H 5.842153 9.726356 11.490957 3.488258 8.916134 48 H 4.849522 7.626741 9.763565 3.489018 7.214504 11 12 13 14 15 11 C 0.000000 12 C 2.544914 0.000000 13 C 2.527210 2.529831 0.000000 14 C 1.531835 3.905274 3.078420 0.000000 15 C 1.508260 2.906700 3.877934 2.488471 0.000000 16 C 3.151187 3.097524 1.391890 3.821335 4.482524 17 C 3.575406 3.636964 1.394087 3.644254 4.927433 18 C 3.677427 4.443836 5.913563 4.281455 2.220294 19 C 4.429993 4.396735 2.447180 4.842056 5.818318 20 C 4.745248 4.798263 2.435881 4.696722 6.175324 21 C 4.899116 2.534264 3.613731 6.121158 5.433673 22 C 3.915865 4.590149 6.200587 4.751355 2.436999 23 C 5.064809 5.077579 2.789301 5.185095 6.523531 24 C 4.945161 5.560074 7.049815 5.338765 3.586912 25 C 5.646362 3.481859 4.218475 6.578455 6.161366 26 C 6.168662 6.708504 8.344717 6.598196 4.726935 27 C 5.226813 5.788368 7.057312 5.400368 4.124555 28 C 7.360212 7.829698 9.446559 7.676969 5.974179 29 C 6.587446 7.054362 8.325996 6.670458 5.508177 30 C 7.542793 7.983254 9.441169 7.710844 6.303341 31 C 8.921849 9.307459 10.743927 9.022436 7.718601 32 H 1.092314 2.817891 2.631750 2.149123 2.108150 33 H 2.804524 1.090840 3.465006 4.152737 2.587942 34 H 2.758855 1.088270 2.835445 4.232138 3.112837 35 H 2.166737 4.184580 3.548518 1.089766 2.748506 36 H 2.173486 4.245640 2.711580 1.091491 3.443826 37 H 2.163896 4.700886 4.019144 1.092018 2.715511 38 H 3.225277 2.419228 2.737196 3.782834 3.758094 39 H 3.772218 3.873454 2.129067 3.663792 4.964001 40 H 5.136110 5.079037 3.422243 5.613655 6.452311 41 H 5.631893 5.706528 3.421117 5.407421 7.037357 42 H 5.085185 2.872062 3.924225 6.394188 5.609911 43 H 4.949743 5.470172 7.202756 5.790112 3.496066 44 H 6.496246 4.465302 5.015529 7.296548 7.002937 45 H 6.350409 6.896530 8.613274 6.891596 4.852908 46 H 4.577969 5.174405 6.208731 4.656673 3.719767 47 H 8.297219 8.738431 10.431381 8.644660 6.868673 48 H 7.051340 7.474399 8.571279 7.008318 6.139004 16 17 18 19 20 16 C 0.000000 17 C 2.366843 0.000000 18 C 6.635684 6.830484 0.000000 19 C 1.381804 2.781456 7.992975 0.000000 20 C 2.750804 1.389569 8.161343 2.421624 0.000000 21 C 3.743298 4.290330 6.822345 4.496650 4.967002 22 C 6.655667 7.306359 1.365124 8.003327 8.566480 23 C 2.359965 2.381983 8.645806 1.383849 1.382985 24 C 7.911249 7.811543 1.474450 9.261964 9.178029 25 C 4.874863 4.319481 7.270673 5.537732 5.039881 26 C 9.122884 9.168570 2.508270 10.486006 10.530414 27 C 8.105830 7.589551 2.483672 9.410353 8.961995 28 C 10.316781 10.162570 3.777227 11.673615 11.538594 29 C 9.425543 8.757571 3.761628 10.713576 10.120565 30 C 10.455578 9.981824 4.268426 11.780166 11.356054 31 C 11.804970 11.203356 5.701851 13.115711 12.568725 32 H 2.729634 3.853197 4.308557 3.955580 4.814366 33 H 4.133879 4.486451 3.627474 5.461549 5.738628 34 H 2.895216 4.126895 4.766832 4.167368 5.117335 35 H 4.553943 3.857536 4.099448 5.575927 5.007270 36 H 3.365415 3.024648 5.347726 4.149376 3.864875 37 H 4.535808 4.645652 4.294871 5.498860 5.589307 38 H 4.022994 2.903478 4.939080 5.078882 4.223044 39 H 3.347126 1.082453 6.634008 3.863863 2.145008 40 H 2.150099 3.863785 8.637161 1.082389 3.407234 41 H 3.833833 2.163691 8.936299 3.395461 1.083141 42 H 3.677418 4.786274 7.084646 4.358665 5.343322 43 H 7.575260 8.345549 2.209139 8.911219 9.592073 44 H 5.759827 4.867990 7.983745 6.317673 5.492966 45 H 9.246680 9.558984 2.737385 10.610060 10.893268 46 H 7.341992 6.628571 2.671657 8.603667 7.991357 47 H 11.248483 11.192769 4.650724 12.613054 12.566782 48 H 9.762186 8.837317 4.628581 10.997503 10.169294 21 22 23 24 25 21 C 0.000000 22 C 6.886282 0.000000 23 C 5.034229 8.844807 0.000000 24 C 7.809619 2.535571 9.802741 0.000000 25 C 2.091113 7.694566 5.584096 7.957575 0.000000 26 C 8.878587 3.022342 11.101366 1.399625 9.104057 27 C 7.934243 3.767570 9.761834 1.398935 7.722971 28 C 9.906822 4.403423 12.206303 2.419916 9.919755 29 C 9.067113 4.948096 10.996432 2.420241 8.664165 30 C 9.994642 5.206407 12.161785 2.794122 9.722094 31 C 11.220927 6.616104 13.437228 4.227564 10.797387 32 H 4.934192 4.215087 4.827830 5.691777 6.032301 33 H 3.200035 3.846907 6.118366 4.642144 3.872973 34 H 2.645854 4.599752 5.105114 6.026763 4.138415 35 H 6.404199 4.863510 5.736334 4.906025 6.534789 36 H 6.149632 5.775830 4.332710 6.401920 6.584548 37 H 6.999330 4.620999 5.940694 5.361974 7.595328 38 H 3.700628 5.682423 5.124105 5.621873 3.167645 39 H 4.680474 7.299353 3.367047 7.445465 4.267650 40 H 5.004326 8.496728 2.160143 9.970550 6.283291 41 H 5.752266 9.443158 2.140544 9.857723 5.505535 42 H 1.080510 6.942363 5.134399 8.188102 3.150064 43 H 7.626235 1.079366 9.815746 2.939768 8.504111 44 H 3.135647 8.520494 6.170227 8.531084 1.080700 45 H 9.055654 2.725724 11.342273 2.160131 9.508578 46 H 7.302867 4.032199 8.857717 2.143188 6.977861 47 H 10.774827 5.062773 13.195873 3.402023 10.850313 48 H 9.369770 5.888557 11.149425 3.402719 8.734105 26 27 28 29 30 26 C 0.000000 27 C 2.409702 0.000000 28 C 1.383349 2.783852 0.000000 29 C 2.784329 1.384125 2.422055 0.000000 30 C 2.406196 2.405771 1.398718 1.397688 0.000000 31 C 3.716612 3.716822 2.452341 2.452038 1.433442 32 H 6.805171 6.145509 8.072785 7.522894 8.389220 33 H 5.741838 4.914989 6.832438 6.151580 7.011231 34 H 7.065789 6.463700 8.278410 7.769382 8.591622 35 H 6.226158 4.715975 7.170793 5.900382 7.033457 36 H 7.679410 6.386890 8.742189 7.626102 8.721527 37 H 6.496976 5.581019 7.600741 6.830382 7.748611 38 H 6.957624 5.251082 7.806143 6.325221 7.533344 39 H 8.832567 7.044336 9.718939 8.119925 9.404411 40 H 11.134937 10.228077 12.371455 11.558580 12.568367 41 H 11.235069 9.513501 12.171637 10.595312 11.883154 42 H 9.186452 8.476815 10.295101 9.665279 10.515477 43 H 2.911618 4.307048 4.244216 5.305254 5.281368 44 H 9.678364 8.146063 10.383600 8.966175 10.059437 45 H 1.083595 3.397708 2.129200 3.867826 3.382365 46 H 3.387186 1.082481 3.866272 2.144119 3.390426 47 H 2.144299 3.867548 1.083704 3.403944 2.155820 48 H 3.868159 2.145793 3.403912 1.083837 2.154492 31 32 33 34 35 31 C 0.000000 32 H 9.794286 0.000000 33 H 8.329463 3.268409 0.000000 34 H 9.955416 2.604612 1.776650 0.000000 35 H 8.280576 3.057186 4.259852 4.738668 0.000000 36 H 10.006511 2.496897 4.722993 4.533508 1.773518 37 H 9.064245 2.474786 4.858622 4.870487 1.771987 38 H 8.701461 4.037671 2.595134 3.469949 3.482083 39 H 10.556736 4.317627 4.526818 4.587567 3.559856 40 H 13.930792 4.477667 6.137567 4.645342 6.442962 41 H 13.033440 5.794897 6.592426 6.117500 5.573037 42 H 11.788320 4.892206 3.582129 2.544660 6.833412 43 H 6.620058 5.148593 4.689291 5.384052 5.917853 44 H 11.037640 6.964992 4.768594 5.190477 7.134954 45 H 4.579566 6.832212 5.954413 7.091171 6.679528 46 H 4.593358 5.582349 4.414886 5.952025 3.875625 47 H 2.674131 8.947754 7.725415 9.120774 8.183914 48 H 2.673279 8.052955 6.631660 8.287311 6.125296 36 37 38 39 40 36 H 0.000000 37 H 1.769461 0.000000 38 H 3.989080 4.816227 0.000000 39 H 3.181443 4.721038 2.416648 0.000000 40 H 4.949423 6.140335 6.056178 4.946163 0.000000 41 H 4.535807 6.299353 4.772543 2.496418 4.293435 42 H 6.412228 7.169546 4.528488 5.350658 4.646031 43 H 6.809607 5.579600 6.678024 8.359628 9.336419 44 H 7.270014 8.345130 3.691731 4.651130 7.097732 45 H 7.977915 6.692324 7.488107 9.334888 11.169567 46 H 5.570219 4.988238 4.328804 6.026225 9.474845 47 H 9.721254 8.505126 8.839623 10.776010 13.272430 48 H 7.880185 7.254592 6.402039 8.092929 11.901069 41 42 43 44 45 41 H 0.000000 42 H 6.217845 0.000000 43 H 10.487639 7.609708 0.000000 44 H 5.768316 4.165880 9.332472 0.000000 45 H 11.668355 9.240196 2.252638 10.165360 0.000000 46 H 8.496718 7.913253 4.778667 7.374016 4.289297 47 H 13.221370 11.114675 4.693212 11.322377 2.451672 48 H 10.540931 10.059713 6.325492 8.915320 4.951635 46 47 48 46 H 0.000000 47 H 4.949972 0.000000 48 H 2.476369 4.298900 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2755360 0.0626349 0.0595234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.1762213011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000120 -0.000907 -0.000805 Rot= 1.000000 -0.000013 0.000075 -0.000015 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3399 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1622 968. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77775045 A.U. after 9 cycles NFock= 9 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 -0.000122936 0.000025280 -0.000142532 2 9 0.000135358 0.000082729 0.000001583 3 9 0.000048904 0.000013033 0.000037051 4 8 0.000075458 0.000396412 0.000027138 5 7 -0.000111974 -0.000074622 -0.000104024 6 7 0.000076862 -0.000063266 0.000154064 7 7 0.000069961 -0.000102173 0.000082409 8 7 0.000179554 -0.000225896 -0.000104230 9 7 -0.000204826 -0.000054241 0.000054597 10 6 0.000025485 -0.000105706 0.000164408 11 6 0.000025483 0.000046605 -0.000170536 12 6 -0.000139642 0.000082059 -0.000076214 13 6 0.000040452 0.000003976 -0.000215344 14 6 0.000014221 0.000050331 -0.000023589 15 6 0.000101182 -0.000054809 0.000090719 16 6 0.000044490 -0.000021066 0.000097107 17 6 0.000111295 -0.000008305 0.000126907 18 6 -0.000109014 0.000119295 -0.000129315 19 6 -0.000021317 0.000017050 -0.000066074 20 6 -0.000090673 -0.000049186 0.000058330 21 6 0.000198672 0.000152153 0.000071556 22 6 0.000069333 -0.000045960 0.000068871 23 6 -0.000038790 0.000009816 -0.000088959 24 6 0.000061327 -0.000003623 -0.000060544 25 6 -0.000091272 0.000125267 -0.000049094 26 6 -0.000044613 0.000072898 -0.000159554 27 6 -0.000083389 -0.000067808 0.000125190 28 6 -0.000155861 0.000006164 -0.000106631 29 6 0.000094053 -0.000054950 0.000215220 30 6 -0.000009867 0.000011184 -0.000043763 31 6 0.000349134 0.000092566 -0.000067918 32 1 -0.000003795 -0.000072276 0.000065521 33 1 0.000016352 -0.000068428 0.000020166 34 1 -0.000133026 -0.000108416 0.000076978 35 1 -0.000029310 0.000034836 0.000075909 36 1 -0.000087487 0.000028597 -0.000026376 37 1 0.000001333 -0.000030584 0.000006793 38 1 -0.000218861 -0.000143007 -0.000033453 39 1 0.000047352 -0.000010049 0.000012199 40 1 0.000010033 0.000000220 -0.000020335 41 1 0.000001825 0.000001016 0.000033734 42 1 -0.000073251 -0.000008522 0.000025618 43 1 0.000001089 -0.000004676 -0.000037366 44 1 -0.000006952 0.000032092 0.000005072 45 1 -0.000017442 -0.000028982 0.000051687 46 1 -0.000078086 -0.000022763 0.000016607 47 1 0.000038540 0.000019968 -0.000045079 48 1 0.000034635 0.000005763 0.000005494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396412 RMS 0.000095514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334345 RMS 0.000084288 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.39D-06 DEPred=-2.26D-05 R= 3.70D-01 Trust test= 3.70D-01 RLast= 4.81D-02 DXMaxT set to 3.61D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00300 0.00358 0.00662 0.00677 0.00852 Eigenvalues --- 0.00909 0.01103 0.01234 0.01508 0.01629 Eigenvalues --- 0.01641 0.01665 0.01706 0.01803 0.01831 Eigenvalues --- 0.02012 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02197 0.02210 0.02211 0.02216 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02302 Eigenvalues --- 0.02305 0.02316 0.02349 0.02411 0.02508 Eigenvalues --- 0.02556 0.02585 0.03007 0.03751 0.04759 Eigenvalues --- 0.04823 0.05134 0.05493 0.05570 0.05667 Eigenvalues --- 0.05835 0.06619 0.07445 0.09242 0.12793 Eigenvalues --- 0.14248 0.15717 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16092 0.16809 Eigenvalues --- 0.17160 0.18311 0.19157 0.21737 0.22198 Eigenvalues --- 0.22519 0.22969 0.23174 0.23384 0.23641 Eigenvalues --- 0.24007 0.24164 0.24535 0.24768 0.24852 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25096 Eigenvalues --- 0.26277 0.27535 0.28264 0.29219 0.29430 Eigenvalues --- 0.29961 0.31445 0.32262 0.32700 0.34430 Eigenvalues --- 0.34557 0.34643 0.34741 0.34965 0.35154 Eigenvalues --- 0.35274 0.35449 0.35508 0.35522 0.35609 Eigenvalues --- 0.35625 0.35674 0.35723 0.35902 0.36020 Eigenvalues --- 0.36108 0.39431 0.40184 0.42095 0.42686 Eigenvalues --- 0.42983 0.43262 0.44160 0.45390 0.46016 Eigenvalues --- 0.46837 0.47070 0.47301 0.47725 0.47972 Eigenvalues --- 0.48091 0.48366 0.48588 0.49707 0.51969 Eigenvalues --- 0.52542 0.52726 0.54862 0.55682 0.59256 Eigenvalues --- 0.61758 0.65746 1.29531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.24531728D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33869 0.37058 0.10615 0.09873 0.08584 Iteration 1 RMS(Cart)= 0.00966524 RMS(Int)= 0.00002179 Iteration 2 RMS(Cart)= 0.00005281 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00013 0.00078 -0.00132 -0.00054 3.30033 R2 3.24236 0.00010 0.00045 -0.00019 0.00026 3.24263 R3 2.55900 0.00003 0.00045 -0.00042 0.00003 2.55903 R4 2.53710 -0.00006 -0.00071 0.00068 -0.00003 2.53707 R5 2.66310 0.00002 -0.00052 0.00042 -0.00011 2.66299 R6 1.84479 -0.00010 -0.00016 0.00021 0.00005 1.84484 R7 2.55795 0.00000 0.00014 -0.00030 -0.00016 2.55779 R8 2.74477 -0.00014 -0.00059 0.00083 0.00023 2.74500 R9 2.53199 -0.00011 0.00033 -0.00036 -0.00003 2.53196 R10 2.44714 -0.00010 -0.00048 0.00033 -0.00015 2.44698 R11 2.60933 -0.00018 0.00013 -0.00071 -0.00059 2.60874 R12 2.49360 0.00001 -0.00003 0.00018 0.00016 2.49376 R13 2.49813 -0.00007 -0.00037 0.00009 -0.00028 2.49785 R14 2.55868 -0.00011 0.00008 -0.00056 -0.00049 2.55819 R15 2.18767 -0.00022 -0.00006 -0.00013 -0.00019 2.18748 R16 2.94705 -0.00006 0.00104 -0.00183 -0.00080 2.94626 R17 2.92155 -0.00020 0.00019 -0.00054 -0.00036 2.92120 R18 2.90098 -0.00028 0.00021 -0.00115 -0.00094 2.90004 R19 2.89475 -0.00009 0.00018 -0.00066 -0.00048 2.89427 R20 2.85020 0.00000 0.00008 -0.00025 -0.00017 2.85002 R21 2.06417 0.00008 0.00001 0.00039 0.00040 2.06457 R22 2.06139 0.00000 -0.00001 0.00002 0.00001 2.06140 R23 2.05653 0.00015 -0.00002 0.00035 0.00033 2.05686 R24 2.63029 -0.00013 -0.00022 0.00006 -0.00016 2.63013 R25 2.63444 -0.00020 0.00018 -0.00071 -0.00052 2.63392 R26 2.05936 -0.00006 -0.00010 -0.00003 -0.00013 2.05923 R27 2.06262 0.00008 -0.00001 0.00026 0.00025 2.06287 R28 2.06361 0.00003 -0.00003 0.00015 0.00012 2.06373 R29 2.61123 0.00002 -0.00015 0.00026 0.00011 2.61134 R30 2.62590 0.00008 -0.00018 0.00038 0.00019 2.62610 R31 2.04554 0.00002 0.00001 0.00007 0.00008 2.04562 R32 2.57971 0.00004 -0.00018 0.00038 0.00020 2.57991 R33 2.78631 -0.00002 0.00013 -0.00031 -0.00017 2.78613 R34 2.61510 -0.00000 0.00021 -0.00030 -0.00009 2.61501 R35 2.04542 -0.00002 0.00003 -0.00012 -0.00009 2.04533 R36 2.61346 -0.00004 0.00018 -0.00033 -0.00015 2.61331 R37 2.04684 -0.00003 0.00007 -0.00021 -0.00013 2.04671 R38 2.04187 0.00005 0.00007 0.00002 0.00009 2.04195 R39 2.03971 -0.00003 0.00006 -0.00020 -0.00014 2.03957 R40 2.64491 -0.00011 -0.00014 -0.00013 -0.00027 2.64464 R41 2.64360 -0.00020 0.00030 -0.00100 -0.00070 2.64291 R42 2.04223 0.00002 0.00005 -0.00006 -0.00002 2.04221 R43 2.61415 0.00002 -0.00012 0.00025 0.00013 2.61429 R44 2.04770 0.00006 0.00009 0.00007 0.00016 2.04786 R45 2.61562 0.00011 -0.00018 0.00053 0.00035 2.61596 R46 2.04559 0.00006 -0.00007 0.00032 0.00025 2.04584 R47 2.64319 -0.00013 0.00011 -0.00055 -0.00044 2.64275 R48 2.04790 0.00001 0.00006 -0.00006 -0.00000 2.04790 R49 2.64125 -0.00010 0.00001 -0.00029 -0.00028 2.64097 R50 2.04816 -0.00000 0.00010 -0.00016 -0.00006 2.04809 R51 2.70881 0.00014 -0.00002 0.00049 0.00047 2.70928 A1 1.56144 -0.00002 -0.00007 -0.00013 -0.00020 1.56124 A2 1.87876 -0.00019 0.00057 -0.00103 -0.00045 1.87830 A3 2.10079 -0.00030 -0.00038 0.00049 0.00011 2.10090 A4 1.90759 0.00003 -0.00005 -0.00032 -0.00037 1.90723 A5 2.27420 0.00027 0.00041 -0.00007 0.00034 2.27454 A6 1.95673 0.00008 0.00051 -0.00050 0.00001 1.95674 A7 1.79596 0.00003 0.00054 -0.00062 -0.00008 1.79587 A8 1.79385 0.00017 0.00105 -0.00144 -0.00040 1.79345 A9 1.87258 0.00012 0.00093 -0.00101 -0.00008 1.87250 A10 1.90349 -0.00013 0.00002 -0.00005 -0.00003 1.90346 A11 1.92843 0.00001 -0.00033 0.00046 0.00013 1.92856 A12 1.92098 0.00013 -0.00004 0.00114 0.00110 1.92208 A13 1.91108 -0.00013 -0.00058 -0.00034 -0.00092 1.91016 A14 1.92654 0.00001 0.00002 -0.00019 -0.00017 1.92637 A15 1.94463 -0.00016 -0.00013 -0.00109 -0.00121 1.94342 A16 1.97286 0.00003 0.00015 -0.00001 0.00014 1.97300 A17 1.85410 0.00007 -0.00027 0.00088 0.00061 1.85470 A18 1.91772 0.00010 -0.00004 0.00027 0.00023 1.91795 A19 1.89911 0.00001 0.00030 -0.00023 0.00008 1.89919 A20 1.87161 -0.00004 -0.00001 0.00024 0.00022 1.87183 A21 1.94745 -0.00024 -0.00010 0.00026 0.00015 1.94761 A22 1.89122 -0.00001 -0.00037 0.00039 0.00003 1.89125 A23 1.87558 0.00022 0.00065 -0.00030 0.00035 1.87593 A24 1.89873 0.00001 -0.00056 -0.00000 -0.00057 1.89816 A25 1.94332 0.00003 0.00012 -0.00031 -0.00019 1.94314 A26 1.90653 -0.00001 0.00027 -0.00003 0.00024 1.90677 A27 2.14098 -0.00033 0.00027 -0.00108 -0.00081 2.14017 A28 2.11191 0.00020 -0.00020 0.00059 0.00040 2.11232 A29 2.03028 0.00013 -0.00008 0.00048 0.00040 2.03069 A30 1.92584 -0.00009 -0.00070 0.00003 -0.00067 1.92517 A31 1.93341 -0.00004 0.00008 -0.00038 -0.00030 1.93311 A32 1.91960 0.00003 0.00013 0.00017 0.00030 1.91990 A33 1.89882 0.00005 0.00020 -0.00011 0.00010 1.89891 A34 1.89574 0.00004 0.00024 0.00003 0.00027 1.89600 A35 1.88958 0.00002 0.00006 0.00027 0.00033 1.88992 A36 1.98290 0.00001 -0.00033 0.00063 0.00030 1.98320 A37 2.10976 0.00004 0.00043 -0.00042 0.00001 2.10977 A38 2.19012 -0.00005 -0.00011 -0.00013 -0.00024 2.18988 A39 2.07812 -0.00017 -0.00008 -0.00031 -0.00039 2.07773 A40 2.04370 0.00021 -0.00006 0.00068 0.00063 2.04432 A41 2.16137 -0.00005 0.00014 -0.00037 -0.00024 2.16113 A42 2.13114 -0.00007 -0.00004 -0.00022 -0.00026 2.13088 A43 2.05981 -0.00001 -0.00065 0.00052 -0.00013 2.05968 A44 2.09221 0.00008 0.00068 -0.00030 0.00038 2.09260 A45 2.00024 -0.00002 -0.00014 0.00008 -0.00006 2.00018 A46 2.07601 -0.00010 0.00002 -0.00073 -0.00071 2.07530 A47 2.20692 0.00013 0.00013 0.00064 0.00077 2.20769 A48 2.04461 -0.00001 0.00011 -0.00009 0.00002 2.04463 A49 2.11237 0.00001 0.00013 -0.00010 0.00002 2.11240 A50 2.12620 0.00000 -0.00024 0.00019 -0.00004 2.12616 A51 2.06713 0.00001 0.00021 -0.00011 0.00010 2.06723 A52 2.12238 0.00000 0.00023 -0.00025 -0.00002 2.12236 A53 2.09367 -0.00001 -0.00044 0.00036 -0.00008 2.09359 A54 1.92777 -0.00010 -0.00059 0.00112 0.00053 1.92829 A55 2.14345 0.00009 0.00003 0.00016 0.00019 2.14364 A56 2.21194 0.00000 0.00056 -0.00126 -0.00070 2.21124 A57 1.92344 -0.00006 0.00003 -0.00008 -0.00005 1.92338 A58 2.10950 0.00005 0.00034 -0.00029 0.00005 2.10955 A59 2.25022 0.00001 -0.00037 0.00037 0.00000 2.25022 A60 2.06848 -0.00002 0.00018 -0.00030 -0.00012 2.06836 A61 2.08287 0.00004 0.00016 -0.00001 0.00015 2.08302 A62 2.13183 -0.00002 -0.00034 0.00031 -0.00003 2.13180 A63 2.12112 0.00013 -0.00018 0.00107 0.00089 2.12201 A64 2.08740 -0.00010 -0.00001 -0.00064 -0.00065 2.08674 A65 2.07467 -0.00003 0.00019 -0.00043 -0.00024 2.07443 A66 1.99957 -0.00014 -0.00094 0.00127 0.00033 1.99990 A67 2.12538 0.00009 0.00046 -0.00044 0.00002 2.12540 A68 2.15823 0.00005 0.00048 -0.00084 -0.00035 2.15788 A69 2.10853 0.00003 -0.00009 0.00025 0.00016 2.10869 A70 2.10065 -0.00003 -0.00011 -0.00007 -0.00018 2.10048 A71 2.07397 0.00000 0.00020 -0.00018 0.00002 2.07399 A72 2.10890 -0.00003 -0.00023 0.00010 -0.00013 2.10878 A73 2.07549 -0.00005 -0.00027 -0.00014 -0.00042 2.07507 A74 2.09879 0.00008 0.00050 0.00004 0.00054 2.09933 A75 2.08986 0.00007 0.00003 0.00035 0.00038 2.09024 A76 2.09856 0.00003 0.00016 0.00015 0.00031 2.09887 A77 2.09475 -0.00010 -0.00019 -0.00050 -0.00069 2.09406 A78 2.08957 0.00011 0.00012 0.00050 0.00063 2.09020 A79 2.09970 -0.00002 0.00009 -0.00011 -0.00002 2.09968 A80 2.09391 -0.00009 -0.00022 -0.00039 -0.00061 2.09331 A81 2.09482 -0.00015 -0.00003 -0.00077 -0.00080 2.09402 A82 2.09377 0.00004 -0.00011 0.00044 0.00033 2.09410 A83 2.09460 0.00010 0.00014 0.00033 0.00047 2.09507 A84 3.14070 0.00008 0.00101 -0.00100 0.00002 3.14071 A85 3.14111 0.00000 0.00007 -0.00011 -0.00004 3.14107 D1 0.00659 0.00000 0.00008 -0.00033 -0.00025 0.00633 D2 3.11932 0.00003 -0.00045 0.00271 0.00226 3.12158 D3 -0.00479 0.00001 0.00018 0.00023 0.00041 -0.00437 D4 3.13043 0.00000 0.00030 -0.00032 -0.00002 3.13042 D5 -2.80669 -0.00021 0.00075 -0.00482 -0.00407 -2.81076 D6 -0.72641 -0.00006 0.00125 -0.00407 -0.00283 -0.72924 D7 1.39419 -0.00013 0.00108 -0.00405 -0.00298 1.39121 D8 3.10929 0.00001 -0.00046 0.00025 -0.00021 3.10908 D9 0.00126 -0.00004 0.00006 -0.00251 -0.00245 -0.00119 D10 -0.98836 0.00006 -0.00342 0.00664 0.00323 -0.98514 D11 1.10165 -0.00007 -0.00441 0.00705 0.00264 1.10429 D12 -3.12337 0.00003 -0.00393 0.00706 0.00313 -3.12025 D13 2.11169 0.00011 -0.00407 0.01005 0.00598 2.11766 D14 -2.08148 -0.00003 -0.00506 0.01045 0.00539 -2.07609 D15 -0.02332 0.00008 -0.00459 0.01046 0.00588 -0.01745 D16 -0.00607 0.00005 0.00001 0.00247 0.00248 -0.00359 D17 -3.13967 -0.00001 -0.00024 0.00066 0.00042 -3.13925 D18 -3.10969 0.00002 0.00062 -0.00065 -0.00004 -3.10973 D19 0.03990 -0.00004 0.00037 -0.00247 -0.00210 0.03780 D20 -0.00641 -0.00002 -0.00031 0.00033 0.00002 -0.00639 D21 -3.11758 -0.00004 0.00023 -0.00287 -0.00264 -3.12022 D22 0.00263 0.00003 0.00046 -0.00015 0.00032 0.00294 D23 -3.13347 0.00001 0.00009 0.00004 0.00013 -3.13334 D24 0.00395 0.00001 -0.00011 0.00181 0.00170 0.00565 D25 -3.14077 0.00000 -0.00006 0.00038 0.00032 -3.14045 D26 0.00788 -0.00004 -0.00007 -0.00127 -0.00134 0.00654 D27 3.14108 0.00002 0.00019 0.00064 0.00083 -3.14127 D28 -0.00746 0.00001 0.00011 -0.00039 -0.00027 -0.00774 D29 3.13732 0.00002 0.00006 0.00107 0.00113 3.13846 D30 -0.91407 -0.00005 -0.00227 -0.00273 -0.00500 -0.91907 D31 1.25558 -0.00002 -0.00230 -0.00323 -0.00554 1.25004 D32 -2.97978 -0.00001 -0.00241 -0.00240 -0.00480 -2.98459 D33 -2.98307 -0.00003 -0.00282 -0.00270 -0.00552 -2.98859 D34 -0.81342 0.00000 -0.00285 -0.00320 -0.00605 -0.81947 D35 1.23440 0.00001 -0.00295 -0.00237 -0.00532 1.22908 D36 1.17934 -0.00004 -0.00245 -0.00296 -0.00541 1.17392 D37 -2.93420 -0.00001 -0.00248 -0.00346 -0.00595 -2.94014 D38 -0.88637 -0.00000 -0.00258 -0.00263 -0.00522 -0.89159 D39 1.17566 -0.00029 -0.00926 -0.00037 -0.00963 1.16603 D40 -0.90992 -0.00013 -0.00838 -0.00102 -0.00939 -0.91931 D41 -3.01193 -0.00015 -0.00842 -0.00078 -0.00921 -3.02113 D42 -3.05761 -0.00015 -0.00814 -0.00098 -0.00912 -3.06673 D43 1.13999 0.00001 -0.00726 -0.00162 -0.00888 1.13111 D44 -0.96202 -0.00001 -0.00730 -0.00139 -0.00869 -0.97071 D45 -0.94608 -0.00022 -0.00887 -0.00079 -0.00966 -0.95575 D46 -3.03166 -0.00006 -0.00799 -0.00143 -0.00943 -3.04109 D47 1.14951 -0.00008 -0.00804 -0.00120 -0.00924 1.14028 D48 -3.09858 0.00013 0.00356 0.00069 0.00425 -3.09433 D49 0.04662 0.00013 0.00340 0.00210 0.00550 0.05213 D50 1.12575 0.00006 0.00298 0.00186 0.00484 1.13059 D51 -2.01223 0.00006 0.00281 0.00328 0.00609 -2.00614 D52 -0.99167 -0.00002 0.00339 0.00080 0.00418 -0.98749 D53 2.15353 -0.00002 0.00322 0.00221 0.00543 2.15896 D54 1.12383 -0.00000 0.00096 -0.00024 0.00072 1.12454 D55 -0.98002 0.00003 0.00111 0.00013 0.00123 -0.97878 D56 -3.06826 0.00001 0.00089 -0.00008 0.00082 -3.06745 D57 -1.07656 -0.00000 0.00088 0.00037 0.00125 -1.07531 D58 3.10278 0.00002 0.00103 0.00074 0.00177 3.10455 D59 1.01453 0.00000 0.00082 0.00053 0.00135 1.01588 D60 -3.12086 -0.00001 0.00074 0.00006 0.00080 -3.12006 D61 1.05848 0.00002 0.00089 0.00043 0.00132 1.05980 D62 -1.02977 -0.00000 0.00068 0.00023 0.00090 -1.02886 D63 1.94693 0.00004 0.00093 -0.00208 -0.00115 1.94578 D64 -1.22714 0.00007 0.00034 0.00136 0.00169 -1.22545 D65 -2.15197 -0.00006 0.00085 -0.00331 -0.00246 -2.15444 D66 0.95714 -0.00004 0.00025 0.00013 0.00038 0.95752 D67 -0.09057 -0.00003 0.00118 -0.00329 -0.00211 -0.09269 D68 3.01854 -0.00000 0.00059 0.00014 0.00073 3.01927 D69 -0.00045 0.00003 0.00075 -0.00067 0.00008 -0.00037 D70 -3.14140 -0.00000 0.00026 0.00008 0.00034 -3.14105 D71 3.13769 0.00004 0.00091 -0.00202 -0.00111 3.13658 D72 -0.00325 0.00000 0.00042 -0.00127 -0.00085 -0.00411 D73 3.14109 -0.00001 -0.00040 0.00004 -0.00036 3.14073 D74 0.00733 0.00001 -0.00053 0.00050 -0.00004 0.00729 D75 0.00289 -0.00001 -0.00056 0.00138 0.00081 0.00370 D76 -3.13087 0.00001 -0.00069 0.00183 0.00114 -3.12973 D77 -3.13972 -0.00003 -0.00050 0.00104 0.00054 -3.13918 D78 0.00231 -0.00002 -0.00037 0.00072 0.00035 0.00265 D79 0.00124 0.00000 -0.00002 0.00030 0.00028 0.00152 D80 -3.13992 0.00001 0.00011 -0.00002 0.00009 -3.13983 D81 -0.00061 0.00001 0.00031 -0.00053 -0.00023 -0.00083 D82 -3.14067 0.00000 0.00004 -0.00028 -0.00023 -3.14091 D83 3.13301 -0.00001 0.00043 -0.00099 -0.00056 3.13245 D84 -0.00705 -0.00001 0.00017 -0.00074 -0.00057 -0.00762 D85 0.00237 -0.00002 -0.00039 -0.00011 -0.00050 0.00187 D86 -3.13219 -0.00001 -0.00053 0.00051 -0.00003 -3.13222 D87 3.13798 -0.00001 0.00001 -0.00032 -0.00031 3.13768 D88 0.00342 0.00000 -0.00013 0.00029 0.00017 0.00359 D89 -3.02166 -0.00001 0.00109 -0.00264 -0.00155 -3.02320 D90 0.12032 -0.00001 0.00127 -0.00274 -0.00146 0.11885 D91 0.12614 -0.00003 0.00067 -0.00242 -0.00175 0.12440 D92 -3.01507 -0.00002 0.00085 -0.00252 -0.00166 -3.01673 D93 3.14158 0.00000 0.00013 -0.00015 -0.00002 3.14156 D94 0.00129 -0.00000 -0.00027 0.00064 0.00037 0.00166 D95 -0.00045 -0.00000 -0.00000 0.00017 0.00017 -0.00028 D96 -3.14074 -0.00001 -0.00040 0.00096 0.00056 -3.14017 D97 3.14132 -0.00001 -0.00027 0.00027 -0.00000 3.14131 D98 -0.00159 -0.00000 0.00013 -0.00053 -0.00040 -0.00199 D99 -0.00178 -0.00001 -0.00001 0.00002 0.00001 -0.00177 D100 3.13850 0.00000 0.00039 -0.00078 -0.00039 3.13811 D101 -3.13567 0.00000 0.00017 -0.00003 0.00015 -3.13552 D102 0.01349 0.00000 0.00025 -0.00002 0.00024 0.01372 D103 0.00554 0.00000 -0.00001 0.00007 0.00006 0.00561 D104 -3.12848 0.00000 0.00007 0.00008 0.00015 -3.12833 D105 3.13699 -0.00001 -0.00019 -0.00002 -0.00021 3.13679 D106 -0.00275 -0.00001 -0.00021 -0.00005 -0.00026 -0.00301 D107 -0.00423 -0.00000 -0.00001 -0.00012 -0.00013 -0.00435 D108 3.13921 -0.00000 -0.00003 -0.00015 -0.00018 3.13903 D109 -0.00320 0.00000 0.00004 0.00002 0.00005 -0.00314 D110 -3.14086 -0.00000 0.00002 0.00001 0.00002 -3.14084 D111 3.13094 0.00000 -0.00005 0.00001 -0.00004 3.13091 D112 -0.00672 -0.00000 -0.00006 -0.00000 -0.00007 -0.00679 D113 0.00058 0.00000 0.00000 0.00007 0.00007 0.00066 D114 -3.13966 0.00000 0.00006 -0.00009 -0.00003 -3.13968 D115 3.14031 0.00000 0.00002 0.00010 0.00012 3.14043 D116 0.00006 0.00000 0.00008 -0.00006 0.00002 0.00009 D117 -0.00054 -0.00000 -0.00004 -0.00007 -0.00011 -0.00065 D118 -3.14061 -0.00000 -0.00013 0.00009 -0.00004 -3.14065 D119 3.13714 0.00000 -0.00002 -0.00005 -0.00008 3.13706 D120 -0.00293 -0.00000 -0.00011 0.00010 -0.00001 -0.00294 D121 0.00184 0.00000 0.00002 0.00002 0.00004 0.00188 D122 -3.14128 0.00000 0.00011 -0.00013 -0.00002 -3.14131 D123 -3.14110 0.00000 -0.00004 0.00018 0.00015 -3.14096 D124 -0.00104 0.00000 0.00005 0.00003 0.00008 -0.00096 Item Value Threshold Converged? Maximum Force 0.000334 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.060770 0.000006 NO RMS Displacement 0.009678 0.000004 NO Predicted change in Energy=-1.092185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752537 -1.739288 2.568926 2 9 0 -3.548769 -1.097109 1.740920 3 9 0 -7.006968 -1.096856 -1.408461 4 8 0 -0.861523 0.261409 -1.269203 5 7 0 -2.117536 2.042895 0.701687 6 7 0 1.541744 -1.026895 0.243120 7 7 0 -1.815686 2.736871 -0.420501 8 7 0 -3.476727 3.755920 0.703353 9 7 0 8.629867 0.988690 -1.654345 10 6 0 -1.554276 -0.220954 -0.140819 11 6 0 -0.891416 -1.571837 0.267222 12 6 0 -1.423124 0.804471 1.008482 13 6 0 -3.032269 -0.458640 -0.478676 14 6 0 -0.812057 -2.535260 -0.920740 15 6 0 0.476160 -1.397453 0.878693 16 6 0 -3.959631 -0.882949 0.468469 17 6 0 -3.514395 -0.261521 -1.771505 18 6 0 2.649117 -0.983498 1.066276 19 6 0 -5.295128 -1.105129 0.191650 20 6 0 -4.847805 -0.471027 -2.102132 21 6 0 -3.109325 2.665092 1.353179 22 6 0 2.407772 -1.336688 2.362754 23 6 0 -5.714760 -0.889228 -1.109198 24 6 0 3.944390 -0.568743 0.497085 25 6 0 -2.659440 3.750542 -0.375822 26 6 0 5.127751 -0.638011 1.241000 27 6 0 4.000042 -0.093044 -0.816917 28 6 0 6.333572 -0.237906 0.693493 29 6 0 5.201220 0.308662 -1.375588 30 6 0 6.375197 0.238750 -0.620595 31 6 0 7.622440 0.653554 -1.193119 32 1 0 -1.535463 -2.009599 1.033499 33 1 0 -0.366513 1.030866 1.157689 34 1 0 -1.841260 0.416076 1.935320 35 1 0 -0.156690 -2.131396 -1.691993 36 1 0 -1.801424 -2.701036 -1.351219 37 1 0 -0.414560 -3.498682 -0.594466 38 1 0 -1.051465 1.215846 -1.346839 39 1 0 -2.813600 0.057754 -2.532258 40 1 0 -5.977976 -1.433712 0.964449 41 1 0 -5.213851 -0.316003 -3.109613 42 1 0 -3.520888 2.297508 2.282209 43 1 0 3.094970 -1.376148 3.194062 44 1 0 -2.679341 4.508780 -1.145609 45 1 0 5.114452 -1.014307 2.257163 46 1 0 3.085347 -0.041465 -1.393742 47 1 0 7.244554 -0.296095 1.277563 48 1 0 5.234336 0.677617 -2.394120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427100 0.000000 3 F 8.743125 4.677365 0.000000 4 O 4.619438 4.257663 6.295297 0.000000 5 N 5.101843 3.603895 6.182015 2.938651 0.000000 6 N 2.557288 5.306755 8.707071 3.118098 4.798356 7 N 5.963928 4.730192 6.528624 2.785432 1.353522 8 N 7.180832 4.963228 6.361745 4.789768 2.186746 9 N 9.345064 12.813960 15.777217 9.527002 11.053005 10 C 3.869037 2.878644 5.666213 1.409195 2.480341 11 C 2.833453 3.075496 6.358734 2.392130 3.841669 12 C 3.693128 2.944628 6.374635 2.407937 1.452593 13 C 5.025206 2.366648 4.131592 2.419822 2.913361 14 C 3.906315 4.079498 6.378385 2.818728 5.029517 15 C 1.746460 4.127190 7.830622 3.025669 4.312144 16 C 5.229699 1.354180 3.585371 3.731933 3.465294 17 C 6.263373 3.610612 3.609383 2.750181 3.657626 18 C 2.534994 6.235530 9.968809 4.396458 5.658000 19 C 6.529001 2.334539 2.343249 4.863987 4.501920 20 C 7.402100 4.104695 2.352621 4.137713 4.651405 21 C 5.982522 3.807573 6.080340 4.207991 1.339856 22 C 1.715924 5.993701 10.144797 5.141333 5.887201 23 C 7.488466 3.585792 1.342560 4.990339 4.981633 24 C 3.981285 7.614048 11.128443 5.187073 6.603746 25 C 7.102912 5.363882 6.592770 4.025504 2.090633 26 C 4.703052 8.703028 12.429063 6.556027 7.744179 27 C 4.971956 8.033382 11.068506 4.895407 6.655310 28 C 6.076130 9.974767 13.532406 7.474682 8.753476 29 C 6.288408 9.394207 12.288874 6.063861 7.803001 30 C 6.760177 10.288166 13.471708 7.265764 8.782362 31 C 8.189887 11.682008 14.735328 8.493362 10.019366 32 H 2.768672 2.320879 6.060828 3.303650 4.107507 33 H 3.304181 3.872362 7.430206 2.593627 2.073216 34 H 3.431447 2.289784 6.336748 3.354515 2.060271 35 H 4.374457 4.935670 6.933756 2.530031 5.196088 36 H 4.776527 3.897066 5.447418 3.109054 5.178729 37 H 3.803239 4.587466 7.063370 3.846210 5.940473 38 H 5.226897 4.595709 6.389085 0.976246 2.452953 39 H 6.478330 4.487118 4.492258 2.333964 3.857939 40 H 6.925859 2.572403 2.608256 5.834443 5.201811 41 H 8.358788 5.187514 2.592088 4.760596 5.447713 42 H 5.885583 3.437615 6.107004 4.881644 2.128914 43 H 2.451461 6.806522 11.104520 6.185156 6.713568 44 H 8.038278 6.365057 7.086650 4.621677 3.131887 45 H 4.432731 8.678984 12.663824 7.055139 8.004227 46 H 4.901769 7.412960 10.147358 3.960432 5.983759 47 H 6.774711 10.832919 14.524524 8.515005 9.667018 48 H 7.110540 9.868695 12.408457 6.212742 8.093085 6 7 8 9 10 6 N 0.000000 7 N 5.087107 0.000000 8 N 6.947818 2.249570 0.000000 9 N 7.609497 10.662462 12.640646 0.000000 10 C 3.222156 2.982496 4.497107 10.366811 0.000000 11 C 2.493553 4.460067 5.937933 10.045076 1.559092 12 C 3.567929 2.435214 3.608523 10.401309 1.545830 13 C 4.665351 3.419758 4.399688 11.810266 1.534635 14 C 3.028220 5.390071 7.022613 10.104768 2.552484 15 C 1.294888 4.902356 6.497177 8.865264 2.558560 16 C 5.507869 4.299984 4.669848 12.903675 2.568112 17 C 5.496277 3.701510 4.718705 12.209008 2.550068 18 C 1.380486 5.998843 7.753693 6.860079 4.439264 19 C 6.837513 5.219407 5.215192 14.202017 3.858274 20 C 6.829021 4.723583 5.255253 13.563883 3.841434 21 C 6.041145 2.196496 1.321804 12.233730 3.602703 22 C 2.310589 6.494458 7.957110 7.762663 4.817734 23 C 7.382721 5.368955 5.465486 14.477296 4.323653 24 C 2.459087 6.704291 8.591754 5.385902 5.546459 25 C 6.391943 1.319638 1.353738 11.692344 4.129091 26 C 3.742519 7.896945 9.676401 4.826385 6.836143 27 C 2.835311 6.479835 8.545632 4.827703 5.596778 28 C 4.877187 8.746467 10.592106 3.505689 7.931867 29 C 4.218495 7.486345 9.566209 3.506532 6.887806 30 C 5.070516 8.565700 10.544369 2.591252 7.957264 31 C 6.470051 9.696152 11.679589 1.157565 9.278158 32 H 3.325599 4.972083 6.092513 10.933809 2.139773 33 H 2.951653 2.738839 4.160021 9.425719 2.159620 34 H 4.048508 3.307057 3.917532 11.084136 2.190552 35 H 2.801654 5.298017 7.170832 9.324159 2.830049 36 H 4.064657 5.516998 6.979985 11.068776 2.770732 37 H 3.261657 6.393398 7.980630 10.151922 3.499750 38 H 3.779231 1.937951 4.066591 9.688878 1.942086 39 H 5.277140 3.554296 4.958362 11.514787 2.717085 40 H 7.565183 6.052809 5.766863 15.037127 4.718212 41 H 7.575239 5.300838 5.842677 13.981007 4.713307 42 H 6.390601 3.225739 2.149815 12.839405 4.010147 43 H 3.352990 7.355034 8.702238 7.728816 5.837071 44 H 7.098579 2.100320 2.149717 11.855296 4.964449 45 H 4.101314 8.322742 9.948757 5.627613 7.131036 46 H 2.456237 5.717208 7.866305 5.645427 4.809172 47 H 5.841762 9.704136 11.475818 3.487958 8.912736 48 H 4.847229 7.605164 9.744378 3.489078 7.209025 11 12 13 14 15 11 C 0.000000 12 C 2.545392 0.000000 13 C 2.525634 2.529117 0.000000 14 C 1.531580 3.905010 3.071988 0.000000 15 C 1.508168 2.910772 3.877228 2.488387 0.000000 16 C 3.151033 3.094005 1.391805 3.816707 4.484332 17 C 3.571185 3.638418 1.393811 3.632674 4.923253 18 C 3.676955 4.447845 5.911049 4.282046 2.219974 19 C 4.429019 4.393882 2.447002 4.835350 5.819386 20 C 4.741164 4.799088 2.435556 4.684442 6.171562 21 C 4.904079 2.534561 3.622062 6.123055 5.439219 22 C 3.915506 4.592862 6.199898 4.752389 2.436648 23 C 5.062128 5.076546 2.789036 5.175078 6.522078 24 C 4.944092 5.563942 7.045424 5.338652 3.586224 25 C 5.645098 3.481969 4.226913 6.574273 6.156918 26 C 6.168521 6.711840 8.341187 6.599546 4.727083 27 C 5.223844 5.792094 7.049927 5.397360 4.122417 28 C 7.359451 7.832758 9.441487 7.677473 5.973953 29 C 6.584475 7.057730 8.317665 6.667404 5.506251 30 C 7.541227 7.986723 9.434347 7.709854 6.302671 31 C 8.920241 9.310857 10.736397 9.021278 7.718053 32 H 1.092526 2.816422 2.632978 2.149113 2.108392 33 H 2.800449 1.090846 3.464473 4.151582 2.585472 34 H 2.763431 1.088446 2.830372 4.233996 3.126624 35 H 2.165976 4.185181 3.541074 1.089698 2.747289 36 H 2.173145 4.242626 2.702712 1.091623 3.443723 37 H 2.163938 4.701464 4.013435 1.092081 2.716385 38 H 3.225211 2.419690 2.735178 3.782813 3.757121 39 H 3.766623 3.876577 2.128774 3.650600 4.957291 40 H 5.135981 5.075241 3.422070 5.608392 6.454808 41 H 5.627041 5.708220 3.420742 5.393705 7.032236 42 H 5.093734 2.872656 3.931614 6.399398 5.621297 43 H 4.949338 5.472205 7.202352 5.791373 3.495647 44 H 6.493587 4.465433 5.024402 7.290803 6.995611 45 H 6.351469 6.899788 8.611774 6.894627 4.853940 46 H 4.573345 5.178088 6.199726 4.651075 3.716250 47 H 8.297126 8.741412 10.427074 8.646119 6.869005 48 H 7.047526 7.477672 8.561353 7.003734 6.136567 16 17 18 19 20 16 C 0.000000 17 C 2.366831 0.000000 18 C 6.636492 6.823718 0.000000 19 C 1.381864 2.781485 7.993172 0.000000 20 C 2.750731 1.389671 8.155076 2.421491 0.000000 21 C 3.754241 4.300325 6.823062 4.510150 4.979631 22 C 6.658679 7.302064 1.365228 8.006371 8.563174 23 C 2.359990 2.382073 8.642685 1.383802 1.382904 24 C 7.910315 7.802202 1.474358 9.260113 9.168869 25 C 4.885956 4.333074 7.257517 5.553955 5.058728 26 C 9.123448 9.159893 2.508689 10.485979 10.522173 27 C 8.101392 7.576701 2.482805 9.404345 8.948689 28 C 10.315848 10.151809 3.777576 11.671786 11.527924 29 C 9.420279 8.743215 3.761065 10.706464 10.105378 30 C 10.452413 9.968897 4.268852 11.775493 11.342597 31 C 11.801105 11.189325 5.702521 13.110077 12.553803 32 H 2.732249 3.852272 4.308673 3.957507 4.813625 33 H 4.128947 4.489945 3.627677 5.457743 5.741436 34 H 2.885587 4.122993 4.783046 4.157362 5.111485 35 H 4.548469 3.844079 4.098569 5.568203 4.993155 36 H 3.357761 3.010340 5.348040 4.139243 3.849317 37 H 4.532043 4.633963 4.297712 5.492451 5.576146 38 H 4.019666 2.903271 4.935032 5.075683 4.222346 39 H 3.347039 1.082495 6.623815 3.863930 2.145369 40 H 2.150129 3.863768 8.639432 1.082343 3.407047 41 H 3.833689 2.163712 8.928038 3.395241 1.083071 42 H 3.687473 4.793878 7.093127 4.369932 5.352377 43 H 7.578884 8.341640 2.209170 8.915250 9.589399 44 H 5.771926 4.883117 7.965552 6.336133 5.515039 45 H 9.249631 9.552689 2.738073 10.612915 10.887845 46 H 7.335368 6.614206 2.670095 8.595185 7.976292 47 H 11.248679 11.182710 4.651366 12.612588 12.556993 48 H 9.754937 8.820994 4.627850 10.987903 10.151561 21 22 23 24 25 21 C 0.000000 22 C 6.889981 0.000000 23 C 5.048246 8.844783 0.000000 24 C 7.806758 2.536071 9.797042 0.000000 25 C 2.090465 7.684812 5.603596 7.939065 0.000000 26 C 8.875387 3.024032 11.097144 1.399483 9.083714 27 C 7.928412 3.767265 9.751755 1.398566 7.701715 28 C 9.901054 4.405186 12.199845 2.419962 9.895727 29 C 9.058923 4.948306 10.984741 2.419993 8.639215 30 C 9.986945 5.207959 12.152289 2.794651 9.696249 31 C 11.211632 6.618010 13.426397 4.228339 10.769232 32 H 4.942870 4.215309 4.828344 5.691449 6.035622 33 H 3.198738 3.841113 6.117948 4.645324 3.873733 34 H 2.646686 4.616183 5.096755 6.042527 4.138775 35 H 6.402923 4.863023 5.724926 4.904365 6.526351 36 H 6.149772 5.776882 4.319193 6.401350 6.581067 37 H 7.003369 4.624383 5.930120 5.364371 7.592005 38 H 3.691233 5.678277 5.121927 5.616349 3.154860 39 H 4.688527 7.291661 3.367285 7.432351 4.279096 40 H 5.018014 8.502084 2.160036 9.970955 6.299643 41 H 5.764761 9.438100 2.140365 9.846092 5.525886 42 H 1.080555 6.954342 5.144900 8.193439 3.149370 43 H 7.629792 1.079292 9.816643 2.940596 8.493541 44 H 3.134966 8.506281 6.193027 8.506086 1.080691 45 H 9.054594 2.727856 11.341071 2.159965 9.490511 46 H 7.296916 4.030877 8.845426 2.142709 6.958308 47 H 10.769268 5.065070 13.190612 3.402141 10.825804 48 H 9.359967 5.888526 11.135023 3.402416 8.707933 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.383420 2.783466 0.000000 29 C 2.783545 1.384308 2.421168 0.000000 30 C 2.406318 2.406240 1.398485 1.397542 0.000000 31 C 3.717062 3.717621 2.452587 2.452458 1.433688 32 H 6.806081 6.143211 8.073178 7.520700 8.388661 33 H 5.742737 4.922301 6.834939 6.159442 7.017150 34 H 7.082393 6.477254 8.294437 7.782684 8.606643 35 H 6.225590 4.711587 7.169333 5.895863 7.030721 36 H 7.680439 6.383111 8.742197 7.622066 8.719706 37 H 6.501507 5.580015 7.604524 6.829569 7.750477 38 H 6.951001 5.245162 7.798404 6.318218 7.525786 39 H 8.819673 7.027862 9.703794 8.101739 9.387289 40 H 11.137630 10.224065 12.372452 11.553617 12.566239 41 H 11.224093 9.497473 12.157824 10.576897 11.866297 42 H 9.192407 8.478426 10.298676 9.664893 10.516523 43 H 2.914017 4.307373 4.246997 5.306277 5.283880 44 H 9.650702 8.117819 10.351132 8.932924 10.024642 45 H 1.083680 3.397147 2.129346 3.867125 3.382472 46 H 3.386613 1.082614 3.866019 2.144723 3.391075 47 H 2.144550 3.867161 1.083703 3.402963 2.155190 48 H 3.867343 2.145919 3.402918 1.083804 2.153964 31 32 33 34 35 31 C 0.000000 32 H 9.793743 0.000000 33 H 8.336188 3.259799 0.000000 34 H 9.970212 2.605895 1.776950 0.000000 35 H 8.277661 3.056821 4.261997 4.741813 0.000000 36 H 10.004373 2.497139 4.720242 4.529825 1.773631 37 H 9.066026 2.474684 4.856867 4.874486 1.772155 38 H 8.693470 4.037791 2.603082 3.469290 3.481923 39 H 10.538463 4.315345 4.533309 4.586185 3.543670 40 H 13.927781 4.480216 6.131884 4.634299 6.436678 41 H 13.014736 5.793461 6.597015 6.112419 5.556994 42 H 11.787886 4.904320 3.580364 2.545834 6.835737 43 H 6.623068 5.148806 4.682135 5.400265 5.917535 44 H 10.999624 6.967513 4.769721 5.190831 7.124202 45 H 4.579979 6.834423 5.952525 7.108552 6.680469 46 H 4.594400 5.578255 4.424368 5.963509 3.868794 47 H 2.673743 8.948986 7.726806 9.137386 8.183214 48 H 2.673205 8.049837 6.641509 8.299187 6.119370 36 37 38 39 40 36 H 0.000000 37 H 1.769832 0.000000 38 H 3.988035 4.816481 0.000000 39 H 3.167060 4.707299 2.418991 0.000000 40 H 4.940852 6.135626 6.052497 4.946181 0.000000 41 H 4.519402 6.283996 4.772776 2.496846 4.293151 42 H 6.414343 7.177768 4.520844 5.356851 4.657872 43 H 6.810989 5.583448 6.673165 8.352126 9.343063 44 H 7.265980 8.339811 3.678843 4.663953 7.116639 45 H 7.980904 6.698797 7.482042 9.324263 11.175374 46 H 5.563780 4.984029 4.323915 6.008630 9.468011 47 H 9.722343 8.510175 8.831612 10.761338 13.275071 48 H 7.874316 7.251914 6.395137 8.072954 11.893428 41 42 43 44 45 41 H 0.000000 42 H 6.226420 0.000000 43 H 10.483164 7.622125 0.000000 44 H 5.793063 4.165076 9.317069 0.000000 45 H 11.660350 9.248668 2.255442 10.140344 0.000000 46 H 8.479167 7.913643 4.778013 7.348328 4.288683 47 H 13.208314 11.118940 4.696651 11.289033 2.452096 48 H 10.519687 10.057139 6.326343 8.880477 4.950900 46 47 48 46 H 0.000000 47 H 4.949718 0.000000 48 H 2.477093 4.297714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745831 0.0627247 0.0596003 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4021512238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000885 -0.000057 -0.000708 Rot= 1.000000 -0.000088 -0.000018 -0.000043 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 3.33D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3538 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1449 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77775741 A.U. after 9 cycles NFock= 9 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 0.000019737 0.000005675 -0.000082323 2 9 -0.000039710 -0.000043307 0.000009004 3 9 0.000033435 0.000021398 0.000014674 4 8 0.000050537 0.000027729 0.000001020 5 7 -0.000041515 -0.000030909 0.000114172 6 7 -0.000055286 -0.000084477 0.000061793 7 7 -0.000323799 0.000051011 -0.000091168 8 7 0.000282621 -0.000187867 -0.000082697 9 7 -0.000008398 0.000008363 -0.000032362 10 6 -0.000004918 0.000102968 -0.000017095 11 6 0.000018445 -0.000120336 0.000024906 12 6 0.000139465 0.000046970 0.000130193 13 6 -0.000055372 0.000031250 -0.000049999 14 6 -0.000009310 -0.000111449 -0.000073214 15 6 -0.000117621 0.000103809 0.000053805 16 6 -0.000085040 -0.000025176 0.000030306 17 6 -0.000042048 0.000032511 -0.000026606 18 6 -0.000015408 -0.000007812 0.000081703 19 6 0.000082712 0.000013761 0.000080801 20 6 -0.000001824 -0.000009729 0.000012651 21 6 -0.000110323 -0.000230722 0.000281729 22 6 0.000084236 0.000016210 0.000003142 23 6 -0.000034317 -0.000017516 -0.000075521 24 6 0.000065826 -0.000041082 0.000073596 25 6 0.000134048 0.000376416 -0.000245470 26 6 0.000069440 0.000017695 0.000021586 27 6 0.000045674 0.000078721 -0.000214569 28 6 -0.000042163 -0.000054759 0.000116468 29 6 -0.000056593 -0.000009140 -0.000005319 30 6 -0.000023802 0.000031353 -0.000117284 31 6 -0.000029863 -0.000022413 0.000082637 32 1 0.000029617 -0.000002498 -0.000009347 33 1 0.000001481 0.000024133 0.000041921 34 1 -0.000001988 0.000005463 -0.000061567 35 1 -0.000005273 -0.000004206 0.000009965 36 1 0.000053132 -0.000021367 0.000001445 37 1 -0.000010952 0.000007726 -0.000019753 38 1 -0.000049644 0.000030940 -0.000053962 39 1 0.000001406 0.000027148 0.000018040 40 1 -0.000016592 -0.000007503 0.000004508 41 1 -0.000011414 0.000004725 -0.000018686 42 1 -0.000011096 -0.000039648 0.000015476 43 1 0.000047949 -0.000016202 0.000004449 44 1 0.000007462 0.000008714 -0.000038741 45 1 -0.000001529 -0.000001106 0.000017059 46 1 0.000051581 0.000011104 0.000014418 47 1 0.000003098 -0.000011088 0.000027980 48 1 -0.000016104 0.000014520 -0.000033765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376416 RMS 0.000081720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337726 RMS 0.000061971 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= -6.96D-06 DEPred=-1.09D-05 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 6.0752D-01 1.1438D-01 Trust test= 6.38D-01 RLast= 3.81D-02 DXMaxT set to 3.61D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00320 0.00366 0.00607 0.00672 0.00722 Eigenvalues --- 0.00992 0.01102 0.01270 0.01494 0.01628 Eigenvalues --- 0.01634 0.01657 0.01704 0.01797 0.01805 Eigenvalues --- 0.02011 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02199 0.02211 0.02211 0.02218 0.02223 Eigenvalues --- 0.02237 0.02242 0.02265 0.02269 0.02303 Eigenvalues --- 0.02306 0.02317 0.02377 0.02498 0.02533 Eigenvalues --- 0.02584 0.02677 0.03032 0.03861 0.04770 Eigenvalues --- 0.04902 0.05134 0.05500 0.05578 0.05666 Eigenvalues --- 0.05817 0.06649 0.07537 0.09284 0.12778 Eigenvalues --- 0.14319 0.15917 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16055 0.16117 0.16897 Eigenvalues --- 0.17340 0.18950 0.19035 0.21842 0.22283 Eigenvalues --- 0.22518 0.23016 0.23294 0.23592 0.23758 Eigenvalues --- 0.24150 0.24443 0.24623 0.24838 0.24974 Eigenvalues --- 0.24998 0.25000 0.25000 0.25091 0.26074 Eigenvalues --- 0.26184 0.27530 0.29078 0.29357 0.29564 Eigenvalues --- 0.30468 0.31517 0.32584 0.33571 0.34556 Eigenvalues --- 0.34620 0.34682 0.34750 0.34960 0.35182 Eigenvalues --- 0.35350 0.35444 0.35520 0.35528 0.35622 Eigenvalues --- 0.35670 0.35715 0.35778 0.35903 0.36055 Eigenvalues --- 0.36427 0.39400 0.40332 0.42140 0.42707 Eigenvalues --- 0.43198 0.43292 0.44127 0.45887 0.46543 Eigenvalues --- 0.46741 0.47087 0.47366 0.47802 0.48065 Eigenvalues --- 0.48122 0.48532 0.48983 0.49970 0.52107 Eigenvalues --- 0.52756 0.52949 0.55133 0.55957 0.60959 Eigenvalues --- 0.62259 0.65871 1.29483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.14222393D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09639 0.24432 -0.05927 -0.18329 -0.03804 RFO-DIIS coefs: -0.06012 Iteration 1 RMS(Cart)= 0.00603892 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00001 -0.00057 0.00020 -0.00037 3.29996 R2 3.24263 0.00004 -0.00027 0.00031 0.00004 3.24266 R3 2.55903 0.00000 -0.00028 0.00017 -0.00011 2.55892 R4 2.53707 -0.00004 0.00046 -0.00033 0.00013 2.53721 R5 2.66299 0.00006 0.00025 -0.00001 0.00024 2.66323 R6 1.84484 0.00004 0.00007 0.00003 0.00010 1.84494 R7 2.55779 0.00027 -0.00025 0.00053 0.00028 2.55807 R8 2.74500 0.00001 0.00029 -0.00007 0.00022 2.74523 R9 2.53196 -0.00010 -0.00016 -0.00008 -0.00024 2.53172 R10 2.44698 -0.00000 0.00028 -0.00019 0.00009 2.44708 R11 2.60874 0.00010 -0.00022 0.00020 -0.00002 2.60872 R12 2.49376 -0.00008 0.00006 -0.00011 -0.00005 2.49370 R13 2.49785 0.00014 0.00009 0.00013 0.00022 2.49807 R14 2.55819 0.00006 -0.00011 0.00005 -0.00006 2.55813 R15 2.18748 0.00001 0.00001 -0.00003 -0.00003 2.18745 R16 2.94626 0.00024 -0.00102 0.00122 0.00020 2.94645 R17 2.92120 0.00005 -0.00036 0.00033 -0.00002 2.92117 R18 2.90004 0.00016 -0.00024 0.00028 0.00004 2.90008 R19 2.89427 0.00014 -0.00018 0.00032 0.00014 2.89441 R20 2.85002 0.00007 -0.00015 0.00025 0.00010 2.85012 R21 2.06457 -0.00002 0.00010 -0.00008 0.00002 2.06459 R22 2.06140 0.00001 0.00004 -0.00002 0.00002 2.06142 R23 2.05686 -0.00006 0.00004 -0.00002 0.00002 2.05689 R24 2.63013 0.00012 0.00013 0.00002 0.00016 2.63029 R25 2.63392 0.00004 -0.00021 0.00010 -0.00011 2.63381 R26 2.05923 -0.00001 0.00008 -0.00012 -0.00005 2.05918 R27 2.06287 -0.00005 0.00001 -0.00002 -0.00001 2.06286 R28 2.06373 -0.00001 0.00004 -0.00003 0.00001 2.06374 R29 2.61134 -0.00005 0.00013 -0.00014 -0.00001 2.61133 R30 2.62610 -0.00000 0.00014 -0.00005 0.00010 2.62620 R31 2.04562 -0.00000 0.00001 -0.00001 0.00001 2.04563 R32 2.57991 -0.00006 0.00017 -0.00016 0.00001 2.57992 R33 2.78613 0.00007 -0.00014 0.00019 0.00005 2.78619 R34 2.61501 0.00006 -0.00017 0.00018 0.00001 2.61502 R35 2.04533 0.00002 -0.00004 0.00004 0.00000 2.04533 R36 2.61331 -0.00002 -0.00015 0.00005 -0.00010 2.61321 R37 2.04671 0.00002 -0.00007 0.00007 -0.00001 2.04670 R38 2.04195 0.00003 -0.00005 0.00011 0.00006 2.04201 R39 2.03957 0.00004 -0.00007 0.00009 0.00002 2.03959 R40 2.64464 0.00002 0.00005 -0.00005 -0.00000 2.64464 R41 2.64291 0.00019 -0.00035 0.00039 0.00004 2.64294 R42 2.04221 0.00004 -0.00006 0.00013 0.00007 2.04227 R43 2.61429 -0.00010 0.00012 -0.00020 -0.00008 2.61421 R44 2.04786 0.00002 -0.00004 0.00010 0.00005 2.04791 R45 2.61596 -0.00009 0.00019 -0.00018 0.00001 2.61598 R46 2.04584 -0.00005 0.00010 -0.00012 -0.00002 2.04582 R47 2.64275 0.00013 -0.00017 0.00022 0.00005 2.64280 R48 2.04790 0.00002 -0.00004 0.00006 0.00002 2.04792 R49 2.64097 0.00002 -0.00006 0.00002 -0.00003 2.64094 R50 2.04809 0.00003 -0.00009 0.00011 0.00003 2.04812 R51 2.70928 -0.00006 0.00010 -0.00008 0.00002 2.70930 A1 1.56124 0.00009 -0.00005 0.00029 0.00024 1.56148 A2 1.87830 0.00003 -0.00069 0.00058 -0.00011 1.87819 A3 2.10090 0.00008 -0.00003 0.00032 0.00029 2.10119 A4 1.90723 0.00001 0.00015 -0.00020 -0.00005 1.90717 A5 2.27454 -0.00009 -0.00012 -0.00009 -0.00021 2.27432 A6 1.95674 0.00007 -0.00039 0.00049 0.00010 1.95684 A7 1.79587 0.00019 -0.00074 0.00123 0.00049 1.79636 A8 1.79345 0.00034 -0.00108 0.00180 0.00071 1.79417 A9 1.87250 0.00006 -0.00060 0.00076 0.00016 1.87265 A10 1.90346 -0.00001 -0.00040 0.00027 -0.00013 1.90333 A11 1.92856 -0.00004 0.00021 -0.00020 0.00001 1.92857 A12 1.92208 -0.00008 0.00002 0.00002 0.00004 1.92212 A13 1.91016 0.00003 0.00049 -0.00036 0.00014 1.91029 A14 1.92637 0.00004 0.00026 -0.00046 -0.00020 1.92617 A15 1.94342 0.00011 0.00005 0.00024 0.00029 1.94371 A16 1.97300 -0.00004 -0.00040 0.00048 0.00008 1.97308 A17 1.85470 -0.00003 0.00025 -0.00022 0.00004 1.85474 A18 1.91795 -0.00002 -0.00001 0.00022 0.00021 1.91816 A19 1.89919 -0.00002 0.00003 -0.00022 -0.00019 1.89900 A20 1.87183 -0.00001 0.00011 -0.00059 -0.00048 1.87136 A21 1.94761 0.00001 -0.00034 0.00045 0.00011 1.94772 A22 1.89125 -0.00000 0.00014 -0.00006 0.00008 1.89133 A23 1.87593 -0.00002 -0.00003 -0.00016 -0.00019 1.87575 A24 1.89816 0.00002 0.00016 0.00001 0.00016 1.89832 A25 1.94314 -0.00000 0.00018 -0.00034 -0.00016 1.94297 A26 1.90677 -0.00000 -0.00010 0.00010 -0.00000 1.90677 A27 2.14017 0.00007 -0.00018 -0.00004 -0.00022 2.13995 A28 2.11232 -0.00004 0.00010 0.00005 0.00014 2.11246 A29 2.03069 -0.00003 0.00009 -0.00001 0.00008 2.03077 A30 1.92517 -0.00001 0.00036 -0.00038 -0.00002 1.92515 A31 1.93311 0.00005 -0.00005 0.00014 0.00009 1.93320 A32 1.91990 0.00001 -0.00005 0.00011 0.00006 1.91996 A33 1.89891 -0.00001 -0.00012 0.00008 -0.00004 1.89887 A34 1.89600 -0.00001 -0.00016 0.00013 -0.00003 1.89597 A35 1.88992 -0.00003 0.00001 -0.00006 -0.00005 1.88986 A36 1.98320 -0.00011 0.00034 -0.00050 -0.00016 1.98304 A37 2.10977 0.00004 -0.00032 0.00033 0.00000 2.10977 A38 2.18988 0.00007 0.00001 0.00013 0.00014 2.19002 A39 2.07773 0.00007 0.00005 -0.00000 0.00004 2.07778 A40 2.04432 -0.00006 0.00008 -0.00001 0.00006 2.04439 A41 2.16113 -0.00001 -0.00012 0.00002 -0.00011 2.16102 A42 2.13088 0.00002 0.00000 -0.00001 -0.00001 2.13087 A43 2.05968 -0.00002 0.00039 -0.00031 0.00007 2.05975 A44 2.09260 0.00000 -0.00039 0.00033 -0.00006 2.09253 A45 2.00018 0.00000 0.00010 -0.00006 0.00003 2.00022 A46 2.07530 0.00011 -0.00020 0.00032 0.00012 2.07542 A47 2.20769 -0.00011 0.00010 -0.00026 -0.00015 2.20754 A48 2.04463 0.00001 -0.00006 0.00005 -0.00001 2.04462 A49 2.11240 0.00000 -0.00008 0.00008 0.00000 2.11240 A50 2.12616 -0.00002 0.00014 -0.00013 0.00001 2.12617 A51 2.06723 -0.00001 -0.00011 0.00005 -0.00006 2.06717 A52 2.12236 0.00001 -0.00016 0.00012 -0.00003 2.12233 A53 2.09359 -0.00000 0.00027 -0.00017 0.00010 2.09369 A54 1.92829 -0.00022 0.00056 -0.00096 -0.00040 1.92790 A55 2.14364 0.00009 0.00001 0.00026 0.00027 2.14391 A56 2.21124 0.00013 -0.00058 0.00070 0.00012 2.21136 A57 1.92338 -0.00006 0.00001 -0.00022 -0.00021 1.92317 A58 2.10955 0.00006 -0.00026 0.00040 0.00014 2.10970 A59 2.25022 0.00000 0.00025 -0.00018 0.00007 2.25029 A60 2.06836 -0.00001 -0.00013 0.00003 -0.00009 2.06827 A61 2.08302 -0.00000 -0.00007 0.00006 -0.00001 2.08301 A62 2.13180 0.00001 0.00020 -0.00010 0.00011 2.13191 A63 2.12201 -0.00013 0.00034 -0.00043 -0.00010 2.12191 A64 2.08674 0.00010 -0.00016 0.00027 0.00011 2.08685 A65 2.07443 0.00003 -0.00018 0.00016 -0.00001 2.07442 A66 1.99990 -0.00032 0.00111 -0.00186 -0.00075 1.99915 A67 2.12540 0.00013 -0.00051 0.00083 0.00032 2.12572 A68 2.15788 0.00018 -0.00060 0.00104 0.00043 2.15831 A69 2.10869 -0.00002 0.00009 -0.00009 0.00000 2.10869 A70 2.10048 0.00001 0.00005 -0.00004 0.00001 2.10048 A71 2.07399 0.00001 -0.00014 0.00013 -0.00001 2.07398 A72 2.10878 -0.00002 0.00013 -0.00013 -0.00000 2.10877 A73 2.07507 0.00003 0.00009 -0.00002 0.00007 2.07514 A74 2.09933 -0.00001 -0.00022 0.00016 -0.00006 2.09927 A75 2.09024 -0.00002 0.00005 -0.00001 0.00003 2.09027 A76 2.09887 -0.00002 -0.00004 -0.00002 -0.00005 2.09882 A77 2.09406 0.00003 -0.00001 0.00003 0.00002 2.09408 A78 2.09020 -0.00004 0.00004 -0.00004 0.00001 2.09021 A79 2.09968 0.00000 -0.00006 0.00002 -0.00004 2.09963 A80 2.09331 0.00004 0.00002 0.00002 0.00004 2.09334 A81 2.09402 0.00006 -0.00014 0.00011 -0.00002 2.09399 A82 2.09410 -0.00004 0.00013 -0.00012 0.00000 2.09410 A83 2.09507 -0.00002 0.00001 0.00001 0.00002 2.09509 A84 3.14071 0.00007 -0.00010 0.00280 0.00269 3.14341 A85 3.14107 0.00001 -0.00004 0.00031 0.00027 3.14134 D1 0.00633 0.00001 -0.00010 0.00049 0.00039 0.00673 D2 3.12158 -0.00002 0.00073 -0.00126 -0.00053 3.12105 D3 -0.00437 -0.00000 -0.00019 0.00008 -0.00010 -0.00448 D4 3.13042 0.00001 -0.00027 0.00045 0.00018 3.13060 D5 -2.81076 0.00000 -0.00104 -0.00175 -0.00279 -2.81355 D6 -0.72924 -0.00006 -0.00158 -0.00115 -0.00273 -0.73197 D7 1.39121 -0.00005 -0.00140 -0.00166 -0.00306 1.38815 D8 3.10908 0.00009 0.00046 0.00217 0.00263 3.11171 D9 -0.00119 0.00009 0.00037 0.00133 0.00170 0.00052 D10 -0.98514 0.00002 0.00345 -0.00015 0.00329 -0.98184 D11 1.10429 0.00004 0.00352 0.00009 0.00361 1.10790 D12 -3.12025 0.00003 0.00346 0.00009 0.00355 -3.11669 D13 2.11766 0.00002 0.00357 0.00089 0.00445 2.12212 D14 -2.07609 0.00004 0.00364 0.00113 0.00477 -2.07132 D15 -0.01745 0.00003 0.00358 0.00114 0.00471 -0.01273 D16 -0.00359 -0.00008 -0.00032 -0.00108 -0.00140 -0.00499 D17 -3.13925 -0.00003 -0.00019 -0.00035 -0.00054 -3.13978 D18 -3.10973 -0.00008 -0.00043 -0.00204 -0.00247 -3.11219 D19 0.03780 -0.00003 -0.00030 -0.00131 -0.00160 0.03620 D20 -0.00639 -0.00001 0.00036 -0.00092 -0.00056 -0.00695 D21 -3.12022 0.00002 -0.00051 0.00092 0.00041 -3.11981 D22 0.00294 0.00001 -0.00052 0.00101 0.00049 0.00343 D23 -3.13334 -0.00000 -0.00008 0.00012 0.00004 -3.13330 D24 0.00565 -0.00008 -0.00031 -0.00121 -0.00151 0.00413 D25 -3.14045 -0.00001 -0.00012 -0.00004 -0.00015 -3.14061 D26 0.00654 0.00003 0.00012 0.00032 0.00044 0.00698 D27 -3.14127 -0.00002 -0.00001 -0.00045 -0.00046 3.14145 D28 -0.00774 0.00003 0.00012 0.00059 0.00071 -0.00702 D29 3.13846 -0.00004 -0.00007 -0.00061 -0.00067 3.13778 D30 -0.91907 0.00001 0.00413 0.00004 0.00418 -0.91490 D31 1.25004 0.00004 0.00385 0.00089 0.00474 1.25478 D32 -2.98459 -0.00001 0.00392 0.00030 0.00422 -2.98036 D33 -2.98859 0.00003 0.00496 -0.00074 0.00422 -2.98437 D34 -0.81947 0.00006 0.00467 0.00011 0.00478 -0.81469 D35 1.22908 0.00001 0.00475 -0.00048 0.00427 1.23335 D36 1.17392 0.00002 0.00431 0.00005 0.00436 1.17828 D37 -2.94014 0.00005 0.00402 0.00090 0.00492 -2.93522 D38 -0.89159 -0.00000 0.00410 0.00031 0.00441 -0.88718 D39 1.16603 0.00000 0.00057 -0.00017 0.00039 1.16642 D40 -0.91931 -0.00001 0.00051 -0.00039 0.00012 -0.91919 D41 -3.02113 -0.00002 0.00042 -0.00030 0.00012 -3.02101 D42 -3.06673 0.00002 -0.00039 0.00091 0.00053 -3.06620 D43 1.13111 0.00001 -0.00044 0.00070 0.00026 1.13137 D44 -0.97071 0.00001 -0.00053 0.00079 0.00026 -0.97045 D45 -0.95575 0.00004 0.00041 0.00018 0.00059 -0.95516 D46 -3.04109 0.00003 0.00035 -0.00003 0.00032 -3.04077 D47 1.14028 0.00002 0.00026 0.00005 0.00032 1.14059 D48 -3.09433 -0.00001 -0.00381 0.00092 -0.00289 -3.09722 D49 0.05213 -0.00001 -0.00324 0.00005 -0.00319 0.04893 D50 1.13059 -0.00008 -0.00350 0.00033 -0.00317 1.12742 D51 -2.00614 -0.00009 -0.00293 -0.00054 -0.00347 -2.00962 D52 -0.98749 -0.00003 -0.00401 0.00084 -0.00317 -0.99067 D53 2.15896 -0.00003 -0.00344 -0.00003 -0.00348 2.15548 D54 1.12454 0.00000 -0.00118 0.00142 0.00024 1.12479 D55 -0.97878 -0.00001 -0.00124 0.00149 0.00025 -0.97853 D56 -3.06745 -0.00000 -0.00118 0.00141 0.00022 -3.06723 D57 -1.07531 -0.00001 -0.00068 0.00045 -0.00023 -1.07554 D58 3.10455 -0.00002 -0.00074 0.00052 -0.00022 3.10433 D59 1.01588 -0.00002 -0.00069 0.00044 -0.00025 1.01563 D60 -3.12006 0.00002 -0.00083 0.00117 0.00034 -3.11972 D61 1.05980 0.00001 -0.00088 0.00123 0.00035 1.06015 D62 -1.02886 0.00001 -0.00083 0.00115 0.00032 -1.02854 D63 1.94578 -0.00005 -0.00109 -0.00015 -0.00124 1.94454 D64 -1.22545 -0.00009 -0.00016 -0.00213 -0.00229 -1.22774 D65 -2.15444 0.00005 -0.00133 0.00069 -0.00064 -2.15508 D66 0.95752 0.00001 -0.00040 -0.00129 -0.00169 0.95583 D67 -0.09269 0.00001 -0.00124 0.00021 -0.00103 -0.09372 D68 3.01927 -0.00002 -0.00031 -0.00177 -0.00208 3.01719 D69 -0.00037 -0.00002 -0.00059 0.00012 -0.00047 -0.00083 D70 -3.14105 -0.00000 0.00003 -0.00033 -0.00030 -3.14135 D71 3.13658 -0.00001 -0.00113 0.00095 -0.00018 3.13640 D72 -0.00411 0.00000 -0.00051 0.00050 -0.00001 -0.00412 D73 3.14073 0.00000 0.00011 0.00006 0.00017 3.14089 D74 0.00729 -0.00001 0.00017 -0.00000 0.00017 0.00746 D75 0.00370 -0.00001 0.00064 -0.00076 -0.00012 0.00359 D76 -3.12973 -0.00002 0.00071 -0.00082 -0.00011 -3.12984 D77 -3.13918 0.00002 0.00066 -0.00040 0.00026 -3.13892 D78 0.00265 0.00001 0.00049 -0.00033 0.00016 0.00281 D79 0.00152 0.00000 0.00005 0.00004 0.00009 0.00162 D80 -3.13983 -0.00000 -0.00012 0.00011 -0.00001 -3.13984 D81 -0.00083 0.00000 -0.00033 0.00048 0.00016 -0.00068 D82 -3.14091 -0.00000 -0.00011 0.00010 -0.00001 -3.14091 D83 3.13245 0.00001 -0.00039 0.00054 0.00015 3.13260 D84 -0.00762 0.00001 -0.00017 0.00016 -0.00001 -0.00763 D85 0.00187 -0.00000 0.00043 -0.00062 -0.00019 0.00168 D86 -3.13222 -0.00002 0.00052 -0.00102 -0.00050 -3.13272 D87 3.13768 0.00001 -0.00004 0.00035 0.00031 3.13799 D88 0.00359 -0.00001 0.00005 -0.00006 -0.00001 0.00358 D89 -3.02320 -0.00001 -0.00099 -0.00035 -0.00134 -3.02454 D90 0.11885 -0.00001 -0.00113 -0.00001 -0.00115 0.11771 D91 0.12440 -0.00002 -0.00050 -0.00135 -0.00185 0.12254 D92 -3.01673 -0.00002 -0.00064 -0.00102 -0.00166 -3.01839 D93 3.14156 0.00001 -0.00014 0.00034 0.00020 -3.14143 D94 0.00166 -0.00000 0.00030 -0.00035 -0.00005 0.00161 D95 -0.00028 0.00001 0.00003 0.00027 0.00030 0.00002 D96 -3.14017 0.00000 0.00047 -0.00042 0.00005 -3.14012 D97 3.14131 -0.00001 0.00028 -0.00060 -0.00032 3.14100 D98 -0.00199 -0.00000 -0.00017 0.00010 -0.00007 -0.00206 D99 -0.00177 -0.00000 0.00007 -0.00022 -0.00016 -0.00193 D100 3.13811 0.00001 -0.00038 0.00048 0.00009 3.13821 D101 -3.13552 0.00000 -0.00012 0.00017 0.00005 -3.13547 D102 0.01372 -0.00000 -0.00013 0.00010 -0.00003 0.01369 D103 0.00561 -0.00000 0.00002 -0.00017 -0.00014 0.00547 D104 -3.12833 -0.00001 0.00001 -0.00023 -0.00023 -3.12856 D105 3.13679 -0.00000 0.00011 -0.00018 -0.00007 3.13672 D106 -0.00301 0.00000 0.00011 -0.00014 -0.00003 -0.00304 D107 -0.00435 0.00000 -0.00002 0.00014 0.00012 -0.00423 D108 3.13903 0.00001 -0.00003 0.00018 0.00016 3.13919 D109 -0.00314 0.00000 -0.00002 0.00009 0.00007 -0.00307 D110 -3.14084 -0.00000 0.00001 -0.00003 -0.00002 -3.14086 D111 3.13091 0.00000 -0.00000 0.00016 0.00016 3.13106 D112 -0.00679 0.00000 0.00003 0.00004 0.00006 -0.00672 D113 0.00066 -0.00000 0.00002 -0.00005 -0.00003 0.00062 D114 -3.13968 0.00000 -0.00006 0.00006 0.00000 -3.13968 D115 3.14043 -0.00000 0.00002 -0.00009 -0.00007 3.14036 D116 0.00009 -0.00000 -0.00005 0.00002 -0.00003 0.00005 D117 -0.00065 0.00000 0.00001 0.00000 0.00002 -0.00063 D118 -3.14065 -0.00000 0.00011 -0.00020 -0.00009 -3.14073 D119 3.13706 0.00000 -0.00002 0.00013 0.00011 3.13717 D120 -0.00294 -0.00000 0.00008 -0.00008 0.00001 -0.00293 D121 0.00188 -0.00000 -0.00001 -0.00003 -0.00004 0.00185 D122 -3.14131 0.00000 -0.00011 0.00018 0.00007 -3.14124 D123 -3.14096 -0.00000 0.00006 -0.00013 -0.00007 -3.14103 D124 -0.00096 0.00000 -0.00004 0.00007 0.00003 -0.00092 Item Value Threshold Converged? Maximum Force 0.000338 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.024182 0.000006 NO RMS Displacement 0.006039 0.000004 NO Predicted change in Energy=-3.035151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749754 -1.739220 2.565439 2 9 0 -3.542099 -1.103505 1.740920 3 9 0 -7.011887 -1.096227 -1.395664 4 8 0 -0.865379 0.260149 -1.276392 5 7 0 -2.116311 2.042809 0.697155 6 7 0 1.542320 -1.026934 0.241034 7 7 0 -1.821190 2.734548 -0.428377 8 7 0 -3.472085 3.758125 0.705083 9 7 0 8.632470 0.988590 -1.647914 10 6 0 -1.554930 -0.221598 -0.145629 11 6 0 -0.890956 -1.572317 0.261542 12 6 0 -1.420491 0.804681 1.002512 13 6 0 -3.033979 -0.459202 -0.478980 14 6 0 -0.809421 -2.534733 -0.927185 15 6 0 0.475667 -1.397226 0.875067 16 6 0 -3.957731 -0.886155 0.470624 17 6 0 -3.520851 -0.259051 -1.769497 18 6 0 2.648449 -0.983250 1.065827 19 6 0 -5.294155 -1.108037 0.198096 20 6 0 -4.855418 -0.468291 -2.095808 21 6 0 -3.103023 2.667174 1.353999 22 6 0 2.405317 -1.336513 2.361957 23 6 0 -5.718527 -0.889140 -1.100717 24 6 0 3.944678 -0.568711 0.498581 25 6 0 -2.661862 3.750539 -0.379352 26 6 0 5.126516 -0.636331 1.245061 27 6 0 4.002833 -0.094717 -0.815949 28 6 0 6.333249 -0.236450 0.699509 29 6 0 5.204992 0.306781 -1.372672 30 6 0 6.377421 0.238423 -0.615167 31 6 0 7.625668 0.653095 -1.185621 32 1 0 -1.535184 -2.011626 1.026792 33 1 0 -0.363504 1.031451 1.148523 34 1 0 -1.835847 0.416752 1.930808 35 1 0 -0.153602 -2.129619 -1.697362 36 1 0 -1.798124 -2.701118 -1.358939 37 1 0 -0.411373 -3.498078 -0.601336 38 1 0 -1.057722 1.214041 -1.355465 39 1 0 -2.823005 0.062415 -2.532041 40 1 0 -5.974106 -1.438740 0.972544 41 1 0 -5.225157 -0.310882 -3.101565 42 1 0 -3.509337 2.301665 2.286188 43 1 0 3.091357 -1.376208 3.194224 44 1 0 -2.685480 4.507760 -1.150083 45 1 0 5.111274 -1.011098 2.261791 46 1 0 3.089349 -0.044246 -1.394765 47 1 0 7.243014 -0.293357 1.285620 48 1 0 5.240004 0.674402 -2.391637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416330 0.000000 3 F 8.737668 4.677354 0.000000 4 O 4.622315 4.257764 6.295517 0.000000 5 N 5.099858 3.608547 6.180623 2.938979 0.000000 6 N 2.557023 5.301588 8.709651 3.123488 4.797598 7 N 5.965508 4.732656 6.523329 2.784844 1.353670 8 N 7.176744 4.971248 6.364595 4.791346 2.186434 9 N 9.345078 12.809418 15.784676 9.532984 11.052014 10 C 3.868415 2.878483 5.666210 1.409322 2.480519 11 C 2.833325 3.071954 6.359150 2.392452 3.841925 12 C 3.691089 2.947481 6.374042 2.407918 1.452711 13 C 5.022307 2.366700 4.131569 2.419950 2.912983 14 C 3.906697 4.078569 6.384305 2.817170 5.029944 15 C 1.746264 4.120487 7.830088 3.028873 4.310898 16 C 5.222680 1.354121 3.585391 3.732120 3.467127 17 C 6.262639 3.610621 3.609424 2.750319 3.654541 18 C 2.534831 6.228411 9.969644 4.402161 5.656491 19 C 6.521622 2.334530 2.343248 4.864165 4.502841 20 C 7.400030 4.104727 2.352628 4.137932 4.648545 21 C 5.977273 3.815825 6.083013 4.209487 1.339730 22 C 1.715944 5.984290 10.142050 5.146296 5.885278 23 C 7.483448 3.585762 1.342631 4.990468 4.980424 24 C 3.981146 7.607972 11.131610 5.193668 6.602655 25 C 7.102702 5.369555 6.591415 4.026768 2.091133 26 C 4.702744 8.695344 12.430839 6.562333 7.741869 27 C 4.971991 8.030021 11.075339 4.902798 6.656007 28 C 6.075807 9.967890 13.535938 7.481380 8.751577 29 C 6.288400 9.391218 12.297199 6.071314 7.803811 30 C 6.760026 10.283423 13.478280 7.272953 8.781884 31 C 8.189737 11.677727 14.743210 8.500619 10.019097 32 H 2.768137 2.315679 6.058095 3.303674 4.109113 33 H 3.305088 3.874589 7.429731 2.593646 2.073382 34 H 3.425829 2.293150 6.336081 3.354469 2.060247 35 H 4.374921 4.935241 6.942261 2.528800 5.195680 36 H 4.776785 3.899095 5.455304 3.105790 5.180117 37 H 3.803979 4.584930 7.068708 3.845268 5.940902 38 H 5.230889 4.596820 6.386786 0.976298 2.453715 39 H 6.480339 4.487167 4.492275 2.334106 3.853451 40 H 6.916494 2.572439 2.608202 5.834640 5.203806 41 H 8.357909 5.187542 2.592155 4.760777 5.443809 42 H 5.877636 3.448707 6.113065 4.883676 2.128980 43 H 2.451581 6.796263 11.100495 6.190302 6.711545 44 H 8.039321 6.370086 7.083980 4.622869 3.132447 45 H 4.432293 8.669528 12.663145 7.060821 8.000776 46 H 4.902025 7.411522 10.155867 3.968191 5.985885 47 H 6.774281 10.825078 14.527081 8.521521 9.664416 48 H 7.110592 9.867336 12.419176 6.220216 8.094971 6 7 8 9 10 6 N 0.000000 7 N 5.090192 0.000000 8 N 6.946681 2.248977 0.000000 9 N 7.609251 10.668394 12.638321 0.000000 10 C 3.223512 2.981551 4.498599 10.368440 0.000000 11 C 2.493731 4.459867 5.939071 10.044895 1.559196 12 C 3.565516 2.435650 3.608370 10.398106 1.545817 13 C 4.667253 3.416645 4.402248 11.813913 1.534654 14 C 3.028015 5.388675 7.025250 10.103591 2.552882 15 C 1.294937 4.903679 6.495481 8.865156 2.558759 16 C 5.506640 4.299128 4.675484 12.904109 2.568044 17 C 5.501598 3.694467 4.718435 12.217799 2.550136 18 C 1.380476 6.002695 7.750595 6.860105 4.440286 19 C 6.837091 5.217223 5.220776 14.204030 3.858202 20 C 6.834030 4.716466 5.255587 13.573733 3.841520 21 C 6.038570 2.196474 1.321920 12.229101 3.604231 22 C 2.310610 6.497912 7.952636 7.762899 4.818151 23 C 7.385064 5.363990 5.468499 14.483660 4.323579 24 C 2.459192 6.709396 8.589093 5.385909 5.548079 25 C 6.394081 1.319610 1.353705 11.696133 4.130109 26 C 3.742607 7.901508 9.671544 4.827151 6.837232 27 C 2.835555 6.486462 8.545895 4.826930 5.599479 28 C 4.877302 8.751790 10.587788 3.506784 7.933339 29 C 4.218770 7.493529 9.566636 3.505456 6.890673 30 C 5.070741 8.572208 10.542492 2.591247 7.959540 31 C 6.470314 9.703040 11.678017 1.157550 9.280628 32 H 3.325367 4.972473 6.094678 10.933277 2.139897 33 H 2.948329 2.740803 4.158686 9.420692 2.159736 34 H 4.043707 3.307287 3.917199 11.077901 2.190433 35 H 2.801686 5.296347 7.172837 9.323129 2.830572 36 H 4.064649 5.514794 6.984565 11.067734 2.771152 37 H 3.260836 6.392427 7.982930 10.149709 3.500101 38 H 3.785630 1.937606 4.067846 9.697225 1.942158 39 H 5.285138 3.545325 4.955658 11.526811 2.717285 40 H 7.563157 6.051911 5.773997 15.036980 4.718141 41 H 7.581849 5.292218 5.841287 13.994126 4.713395 42 H 6.386037 3.225848 2.150013 12.830620 4.012518 43 H 3.353034 7.358986 8.696894 7.729327 5.837442 44 H 7.102276 2.100508 2.149962 11.862899 4.965269 45 H 4.101359 8.326219 9.941976 5.628797 7.131428 46 H 2.456586 5.724421 7.868914 5.644203 4.812601 47 H 5.841850 9.709057 11.470174 3.489928 8.913891 48 H 4.847512 7.613084 9.746770 3.487214 7.212386 11 12 13 14 15 11 C 0.000000 12 C 2.545499 0.000000 13 C 2.525855 2.528945 0.000000 14 C 1.531654 3.904974 3.075285 0.000000 15 C 1.508220 2.908616 3.876976 2.488671 0.000000 16 C 3.149546 3.095063 1.391888 3.818840 4.481047 17 C 3.572973 3.636904 1.393751 3.638692 4.925578 18 C 3.677127 4.444883 5.911941 4.282063 2.220079 19 C 4.428063 4.394411 2.447001 4.838860 5.816594 20 C 4.742671 4.797788 2.435540 4.691051 6.173288 21 C 4.905098 2.534431 3.624749 6.125704 5.436519 22 C 3.915707 4.590164 6.198914 4.752759 2.436817 23 C 5.062402 5.075994 2.788942 5.180484 6.521496 24 C 4.944367 5.561042 7.047643 5.338493 3.586393 25 C 5.646207 3.482618 4.227330 6.575432 6.157689 26 C 6.168740 6.708103 8.342504 6.599843 4.727182 27 C 5.224315 5.790351 7.054298 5.396651 4.122738 28 C 7.359722 7.829192 9.443698 7.677628 5.974069 29 C 6.585002 7.055950 8.322624 6.666770 5.506586 30 C 7.541664 7.984044 9.438203 7.709633 6.302924 31 C 8.920741 9.308270 10.740792 9.021073 7.718339 32 H 1.092534 2.818746 2.631303 2.149046 2.108087 33 H 2.800812 1.090856 3.464426 4.150310 2.584077 34 H 2.763271 1.088459 2.830176 4.234730 3.122211 35 H 2.166005 4.183831 3.545605 1.089674 2.747684 36 H 2.173270 4.243782 2.707001 1.091618 3.443987 37 H 2.164050 4.701529 4.015943 1.092086 2.716649 38 H 3.225882 2.420585 2.733782 3.781321 3.761019 39 H 3.769518 3.874412 2.128769 3.657221 4.961872 40 H 5.134372 5.076341 3.422099 5.611073 6.450643 41 H 5.629121 5.706435 3.420703 5.401127 7.035136 42 H 5.095376 2.872641 3.936307 6.403598 5.617234 43 H 4.949535 5.469612 7.200907 5.791740 3.495821 44 H 6.494639 4.466168 5.024196 7.291501 6.997352 45 H 6.351593 6.895418 8.611711 6.895336 4.853963 46 H 4.573968 5.177477 6.205320 4.649899 3.716722 47 H 8.297346 8.737400 10.428706 8.646501 6.869066 48 H 7.048105 7.476591 8.567504 7.002765 6.136930 16 17 18 19 20 16 C 0.000000 17 C 2.366910 0.000000 18 C 6.633650 6.828162 0.000000 19 C 1.381858 2.781511 7.990838 0.000000 20 C 2.750822 1.389723 8.158992 2.421519 0.000000 21 C 3.759923 4.300419 6.818216 4.515461 4.980281 22 C 6.653446 7.304061 1.365234 8.001023 8.564096 23 C 2.359983 2.382028 8.643440 1.383807 1.382850 24 C 7.908831 7.808597 1.474387 9.259438 9.175109 25 C 4.888831 4.329802 7.259250 5.555914 5.055338 26 C 9.120620 9.165526 2.508643 10.483751 10.527519 27 C 8.102606 7.585650 2.482927 9.406864 8.958025 28 C 10.314009 10.158731 3.777519 11.670802 11.534896 29 C 9.422119 8.753170 3.761166 10.709861 10.116102 30 C 10.452702 9.977763 4.268894 11.777098 11.352023 31 C 11.802015 11.199009 5.702573 13.112516 12.564373 32 H 2.728505 3.851445 4.308349 3.953868 4.812117 33 H 4.129797 4.488773 3.624599 5.458209 5.740401 34 H 2.886537 4.121676 4.776726 4.157785 5.110259 35 H 4.551677 3.852609 4.098886 5.573300 5.002584 36 H 3.362335 3.016628 5.348137 4.145419 3.856882 37 H 4.532979 4.639478 4.297243 5.494811 5.582347 38 H 4.019387 2.899729 4.942312 5.074738 4.219105 39 H 3.347146 1.082499 6.631356 3.863960 2.145380 40 H 2.150126 3.863795 8.635081 1.082344 3.407054 41 H 3.833776 2.163735 8.933807 3.395287 1.083066 42 H 3.695880 4.796456 7.085075 4.378559 5.355976 43 H 7.572832 8.343133 2.209221 8.908733 9.589577 44 H 5.774047 4.878935 7.969457 6.337187 5.510364 45 H 9.245039 9.556697 2.737994 10.608543 10.891201 46 H 7.338244 6.624297 2.670324 8.599535 7.986902 47 H 11.245991 11.189089 4.651267 12.610592 12.563309 48 H 9.758392 8.832383 4.627961 10.993285 10.164193 21 22 23 24 25 21 C 0.000000 22 C 6.883843 0.000000 23 C 5.051124 8.842346 0.000000 24 C 7.802101 2.536005 9.799895 0.000000 25 C 2.091126 7.685647 5.602695 7.941854 0.000000 26 C 8.868502 3.023679 11.098718 1.399481 9.085272 27 C 7.926532 3.767387 9.757922 1.398585 7.706800 28 C 9.894576 4.404830 12.202956 2.419927 9.898083 29 C 9.057003 4.948339 10.992154 2.420014 8.644857 30 C 9.982748 5.207812 12.158088 2.794663 9.700474 31 C 11.207631 6.617848 13.433288 4.228361 10.773927 32 H 4.945336 4.214972 4.825622 5.691212 6.037316 33 H 3.197308 3.840057 6.117517 4.641483 3.874312 34 H 2.646289 4.609479 5.096146 6.036296 4.139236 35 H 6.404616 4.863656 5.732640 4.904538 6.527233 36 H 6.154783 5.777208 4.326604 6.401352 6.582516 37 H 7.005615 4.624630 5.934798 5.363411 7.593183 38 H 3.692702 5.684820 5.119704 5.624917 3.155929 39 H 4.686628 7.296819 3.367223 7.442077 4.273441 40 H 5.024654 8.494447 2.160045 9.968142 6.302952 41 H 5.764053 9.440663 2.140371 9.854613 5.520513 42 H 1.080586 6.944438 5.151008 8.185166 3.150009 43 H 7.622710 1.079303 9.813144 2.940527 8.494322 44 H 3.135685 8.509181 6.190988 8.511617 1.080725 45 H 9.045908 2.727294 11.340455 2.159991 9.490546 46 H 7.297463 4.031230 8.853191 2.142757 6.964760 47 H 10.761501 5.064582 13.192843 3.402099 10.827363 48 H 9.359863 5.888624 11.144530 3.402434 8.715010 26 27 28 29 30 26 C 0.000000 27 C 2.409102 0.000000 28 C 1.383379 2.783441 0.000000 29 C 2.783549 1.384315 2.421157 0.000000 30 C 2.406327 2.406234 1.398510 1.397525 0.000000 31 C 3.717068 3.717635 2.452621 2.452466 1.433698 32 H 6.805684 6.143279 8.072832 7.520799 8.388568 33 H 5.738565 4.918567 6.830497 6.155463 7.012814 34 H 7.074866 6.472747 8.287153 7.778077 8.600672 35 H 6.226348 4.711016 7.169960 5.895422 7.030863 36 H 7.680807 6.382732 8.742484 7.621764 8.719727 37 H 6.501306 5.578005 7.603969 6.827552 7.749151 38 H 6.959268 5.254820 7.807259 6.328112 7.535331 39 H 8.828909 7.040009 9.714383 8.114961 9.399639 40 H 11.132921 10.224696 12.368955 11.555047 12.565584 41 H 11.231928 9.509289 12.167599 10.590495 11.878709 42 H 9.181162 8.473406 10.287667 9.659522 10.508226 43 H 2.913507 4.307493 4.246471 5.306265 5.283627 44 H 9.655344 8.125759 10.356930 8.941886 10.032424 45 H 1.083707 3.397187 2.129325 3.867158 3.382502 46 H 3.386635 1.082603 3.865982 2.144681 3.391031 47 H 2.144491 3.867147 1.083714 3.402972 2.155234 48 H 3.867360 2.145910 3.402943 1.083818 2.153982 31 32 33 34 35 31 C 0.000000 32 H 9.793708 0.000000 33 H 8.331761 3.263122 0.000000 34 H 9.964348 2.608575 1.776969 0.000000 35 H 8.277827 3.056748 4.258577 4.741051 0.000000 36 H 10.004431 2.497249 4.719912 4.532657 1.773582 37 H 9.064637 2.474529 4.856019 4.875118 1.772117 38 H 8.703147 4.038322 2.604848 3.469976 3.480573 39 H 10.551612 4.315718 4.531526 4.584437 3.553507 40 H 13.927932 4.476066 6.132835 4.635333 6.440805 41 H 13.028576 5.792388 6.595512 6.110781 5.567788 42 H 11.779626 4.907936 3.578268 2.545538 6.838561 43 H 6.622770 5.148437 4.681642 5.393353 5.918192 44 H 11.008155 6.968813 4.770732 5.191349 7.124936 45 H 4.579995 6.833863 5.948492 7.100056 6.681684 46 H 4.594368 5.578605 4.421270 5.960663 3.867438 47 H 2.673804 8.948531 7.722242 9.129416 8.184129 48 H 2.673260 8.050068 6.637734 8.295636 6.118459 36 37 38 39 40 36 H 0.000000 37 H 1.769798 0.000000 38 H 3.984555 4.815656 0.000000 39 H 3.172328 4.713884 2.413876 0.000000 40 H 4.946538 6.136935 6.052083 4.946213 0.000000 41 H 4.527088 6.291413 4.768833 2.496806 4.293175 42 H 6.422075 7.181379 4.522719 5.357297 4.668123 43 H 6.811292 5.583701 6.680113 8.356999 9.333937 44 H 7.266288 8.340631 3.679723 4.657232 7.119091 45 H 7.981581 6.699417 7.489479 9.331990 11.168289 46 H 5.563061 4.981318 4.333939 6.021686 9.470743 47 H 9.722818 8.510022 8.840237 10.771530 13.270349 48 H 7.873745 7.249333 6.405171 8.087420 11.897031 41 42 43 44 45 41 H 0.000000 42 H 6.228750 0.000000 43 H 10.485050 7.610548 0.000000 44 H 5.785979 4.165760 9.320189 0.000000 45 H 11.666092 9.235255 2.254507 10.143374 0.000000 46 H 8.492071 7.911724 4.778383 7.357260 4.288751 47 H 13.217526 11.106230 4.695912 11.294174 2.452015 48 H 10.535387 10.053906 6.326415 8.890972 4.950946 46 47 48 46 H 0.000000 47 H 4.949693 0.000000 48 H 2.477000 4.297770 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748330 0.0627137 0.0595731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3001032806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000307 -0.000494 0.000623 Rot= 1.000000 0.000033 -0.000013 0.000008 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2428 779. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3034 266. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776038 A.U. after 9 cycles NFock= 9 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 0.000010607 -0.000001520 0.000035101 2 9 -0.000037141 0.000002567 0.000045602 3 9 0.000079919 0.000016113 0.000017766 4 8 0.000043616 -0.000011285 0.000052843 5 7 -0.000085338 -0.000097686 -0.000153500 6 7 -0.000088923 0.000009290 0.000023730 7 7 0.000032068 0.000042288 0.000005920 8 7 0.000063641 -0.000062072 0.000056318 9 7 0.000071150 0.000003487 0.000050391 10 6 0.000013636 0.000124831 -0.000090229 11 6 0.000029033 -0.000132352 0.000065402 12 6 0.000061669 0.000065667 0.000076997 13 6 -0.000031947 -0.000034756 0.000009386 14 6 0.000001272 -0.000046111 -0.000059062 15 6 -0.000016936 0.000002942 -0.000045520 16 6 -0.000096274 -0.000016301 -0.000046679 17 6 -0.000067757 0.000013618 -0.000055696 18 6 0.000015630 -0.000041479 0.000056697 19 6 0.000108743 0.000003680 0.000089892 20 6 0.000049300 0.000012381 0.000011226 21 6 -0.000031883 0.000096661 0.000168717 22 6 0.000027529 0.000012660 -0.000029638 23 6 -0.000123771 -0.000008752 -0.000071325 24 6 0.000042929 -0.000016501 0.000063182 25 6 -0.000004932 -0.000005144 -0.000056224 26 6 0.000049681 -0.000002140 0.000047435 27 6 0.000053147 0.000067931 -0.000187321 28 6 -0.000022533 -0.000042750 0.000097854 29 6 -0.000057836 0.000001603 -0.000034783 30 6 0.000045974 0.000007780 0.000016650 31 6 -0.000170921 -0.000003625 -0.000100724 32 1 0.000056964 0.000030819 -0.000036913 33 1 -0.000005384 0.000014712 0.000030222 34 1 -0.000016358 0.000002532 -0.000039165 35 1 -0.000001823 -0.000002722 -0.000000836 36 1 0.000022858 0.000002369 0.000004627 37 1 -0.000019205 0.000015664 -0.000003017 38 1 -0.000025337 0.000011068 -0.000001608 39 1 -0.000004680 0.000004911 0.000011982 40 1 -0.000018323 -0.000006925 0.000003082 41 1 -0.000017416 0.000003273 -0.000017690 42 1 -0.000005429 -0.000027687 -0.000012812 43 1 0.000028370 -0.000011257 0.000000615 44 1 0.000009066 -0.000011651 -0.000004367 45 1 0.000001036 0.000005542 -0.000002677 46 1 0.000043976 0.000005978 0.000014923 47 1 -0.000000073 -0.000009113 0.000018716 48 1 -0.000011594 0.000011463 -0.000025492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187321 RMS 0.000052621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169037 RMS 0.000034068 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.97D-06 DEPred=-3.04D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 6.0752D-01 6.2394D-02 Trust test= 9.79D-01 RLast= 2.08D-02 DXMaxT set to 3.61D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00292 0.00367 0.00395 0.00654 0.00698 Eigenvalues --- 0.00997 0.01103 0.01265 0.01506 0.01591 Eigenvalues --- 0.01629 0.01696 0.01701 0.01804 0.02007 Eigenvalues --- 0.02103 0.02122 0.02126 0.02174 0.02180 Eigenvalues --- 0.02199 0.02211 0.02211 0.02218 0.02235 Eigenvalues --- 0.02238 0.02242 0.02265 0.02271 0.02304 Eigenvalues --- 0.02305 0.02317 0.02429 0.02519 0.02547 Eigenvalues --- 0.02585 0.02950 0.03572 0.03929 0.04790 Eigenvalues --- 0.04936 0.05124 0.05486 0.05588 0.05680 Eigenvalues --- 0.05830 0.06679 0.07524 0.09346 0.12808 Eigenvalues --- 0.14841 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16023 0.16088 0.16118 0.16921 Eigenvalues --- 0.17363 0.18560 0.19071 0.21956 0.22351 Eigenvalues --- 0.22667 0.23077 0.23338 0.23627 0.24026 Eigenvalues --- 0.24192 0.24447 0.24699 0.24909 0.24986 Eigenvalues --- 0.24999 0.25000 0.25072 0.25240 0.25979 Eigenvalues --- 0.27181 0.27472 0.28926 0.29403 0.29815 Eigenvalues --- 0.31096 0.31463 0.32711 0.33135 0.34554 Eigenvalues --- 0.34635 0.34724 0.34826 0.34950 0.35147 Eigenvalues --- 0.35334 0.35459 0.35521 0.35526 0.35624 Eigenvalues --- 0.35667 0.35716 0.35886 0.35925 0.36049 Eigenvalues --- 0.36220 0.39272 0.40477 0.42154 0.42736 Eigenvalues --- 0.43243 0.43373 0.44528 0.45974 0.46615 Eigenvalues --- 0.46973 0.47112 0.47496 0.47926 0.48065 Eigenvalues --- 0.48161 0.48538 0.49409 0.50907 0.52108 Eigenvalues --- 0.52662 0.53081 0.55586 0.56302 0.60499 Eigenvalues --- 0.62301 0.65911 1.29828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.48878564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25453 0.18065 -0.05462 -0.14297 -0.11758 RFO-DIIS coefs: -0.04130 -0.07870 Iteration 1 RMS(Cart)= 0.00360458 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29996 0.00005 -0.00093 0.00057 -0.00036 3.29960 R2 3.24266 0.00003 -0.00027 0.00035 0.00009 3.24275 R3 2.55892 0.00003 -0.00039 0.00031 -0.00008 2.55884 R4 2.53721 -0.00008 0.00061 -0.00054 0.00007 2.53727 R5 2.66323 -0.00003 0.00047 -0.00034 0.00013 2.66336 R6 1.84494 0.00001 0.00014 -0.00003 0.00011 1.84505 R7 2.55807 0.00001 -0.00009 0.00022 0.00012 2.55819 R8 2.74523 -0.00003 0.00055 -0.00035 0.00020 2.74542 R9 2.53172 0.00006 -0.00037 0.00025 -0.00012 2.53160 R10 2.44708 -0.00002 0.00037 -0.00030 0.00007 2.44714 R11 2.60872 0.00007 -0.00030 0.00022 -0.00008 2.60864 R12 2.49370 -0.00003 0.00005 -0.00008 -0.00003 2.49367 R13 2.49807 -0.00005 0.00028 -0.00023 0.00005 2.49811 R14 2.55813 0.00006 -0.00021 0.00011 -0.00010 2.55803 R15 2.18745 0.00004 -0.00003 -0.00001 -0.00004 2.18742 R16 2.94645 0.00016 -0.00106 0.00126 0.00020 2.94665 R17 2.92117 0.00004 -0.00034 0.00030 -0.00004 2.92113 R18 2.90008 0.00016 -0.00052 0.00068 0.00016 2.90024 R19 2.89441 0.00006 -0.00027 0.00037 0.00010 2.89450 R20 2.85012 0.00003 -0.00008 0.00015 0.00007 2.85019 R21 2.06459 -0.00007 0.00015 -0.00016 -0.00002 2.06457 R22 2.06142 0.00000 0.00002 0.00001 0.00003 2.06144 R23 2.05689 -0.00003 0.00014 -0.00012 0.00002 2.05691 R24 2.63029 0.00008 0.00014 0.00008 0.00023 2.63051 R25 2.63381 0.00007 -0.00037 0.00024 -0.00013 2.63368 R26 2.05918 -0.00000 0.00001 -0.00007 -0.00006 2.05913 R27 2.06286 -0.00002 0.00010 -0.00009 0.00000 2.06286 R28 2.06374 -0.00002 0.00007 -0.00007 -0.00000 2.06374 R29 2.61133 -0.00006 0.00016 -0.00021 -0.00005 2.61128 R30 2.62620 -0.00002 0.00024 -0.00014 0.00010 2.62630 R31 2.04563 -0.00001 0.00003 -0.00002 0.00001 2.04563 R32 2.57992 -0.00004 0.00022 -0.00018 0.00003 2.57995 R33 2.78619 0.00006 -0.00015 0.00024 0.00009 2.78628 R34 2.61502 0.00006 -0.00019 0.00024 0.00005 2.61506 R35 2.04533 0.00002 -0.00005 0.00006 0.00001 2.04534 R36 2.61321 0.00001 -0.00022 0.00009 -0.00013 2.61308 R37 2.04670 0.00002 -0.00011 0.00010 -0.00000 2.04670 R38 2.04201 -0.00000 -0.00000 0.00005 0.00004 2.04205 R39 2.03959 0.00002 -0.00009 0.00010 0.00001 2.03960 R40 2.64464 0.00003 0.00002 -0.00003 -0.00001 2.64463 R41 2.64294 0.00016 -0.00047 0.00053 0.00006 2.64301 R42 2.04227 -0.00000 -0.00002 0.00004 0.00002 2.04230 R43 2.61421 -0.00006 0.00012 -0.00022 -0.00010 2.61411 R44 2.04791 -0.00000 -0.00001 0.00006 0.00006 2.04797 R45 2.61598 -0.00008 0.00027 -0.00027 -0.00001 2.61597 R46 2.04582 -0.00005 0.00013 -0.00016 -0.00003 2.04579 R47 2.64280 0.00011 -0.00023 0.00030 0.00007 2.64287 R48 2.04792 0.00001 -0.00004 0.00007 0.00003 2.04795 R49 2.64094 0.00003 -0.00011 0.00006 -0.00005 2.64089 R50 2.04812 0.00003 -0.00010 0.00014 0.00004 2.04816 R51 2.70930 -0.00007 0.00018 -0.00017 0.00001 2.70931 A1 1.56148 0.00002 0.00007 0.00009 0.00016 1.56164 A2 1.87819 -0.00002 -0.00080 0.00039 -0.00041 1.87778 A3 2.10119 0.00000 0.00024 0.00001 0.00025 2.10144 A4 1.90717 0.00004 -0.00002 0.00009 0.00006 1.90724 A5 2.27432 -0.00005 -0.00016 -0.00006 -0.00023 2.27409 A6 1.95684 0.00003 -0.00038 0.00046 0.00008 1.95692 A7 1.79636 -0.00002 -0.00034 0.00045 0.00011 1.79647 A8 1.79417 0.00005 -0.00072 0.00105 0.00034 1.79451 A9 1.87265 -0.00002 -0.00050 0.00035 -0.00015 1.87251 A10 1.90333 -0.00001 -0.00024 -0.00012 -0.00036 1.90297 A11 1.92857 0.00001 0.00019 -0.00007 0.00012 1.92869 A12 1.92212 -0.00000 0.00044 -0.00019 0.00026 1.92238 A13 1.91029 0.00002 0.00014 -0.00001 0.00013 1.91043 A14 1.92617 -0.00000 -0.00004 0.00003 -0.00000 1.92617 A15 1.94371 0.00001 -0.00021 0.00022 0.00000 1.94371 A16 1.97308 0.00000 -0.00004 0.00010 0.00005 1.97314 A17 1.85474 -0.00000 0.00039 -0.00023 0.00016 1.85490 A18 1.91816 -0.00001 0.00021 -0.00003 0.00018 1.91834 A19 1.89900 0.00000 -0.00030 0.00022 -0.00008 1.89892 A20 1.87136 -0.00000 -0.00004 -0.00029 -0.00034 1.87102 A21 1.94772 0.00001 -0.00006 0.00014 0.00007 1.94779 A22 1.89133 -0.00001 0.00012 -0.00006 0.00006 1.89138 A23 1.87575 -0.00001 -0.00013 -0.00006 -0.00019 1.87556 A24 1.89832 0.00001 0.00021 -0.00008 0.00013 1.89845 A25 1.94297 -0.00000 -0.00002 -0.00012 -0.00014 1.94283 A26 1.90677 0.00000 -0.00011 0.00018 0.00007 1.90684 A27 2.13995 0.00007 -0.00061 0.00048 -0.00013 2.13982 A28 2.11246 -0.00003 0.00036 -0.00027 0.00009 2.11255 A29 2.03077 -0.00004 0.00025 -0.00020 0.00004 2.03081 A30 1.92515 0.00001 0.00033 -0.00038 -0.00005 1.92510 A31 1.93320 0.00000 -0.00015 0.00015 -0.00001 1.93319 A32 1.91996 -0.00001 0.00001 0.00003 0.00004 1.92000 A33 1.89887 -0.00000 -0.00014 0.00012 -0.00002 1.89886 A34 1.89597 0.00000 -0.00011 0.00015 0.00005 1.89602 A35 1.88986 -0.00000 0.00005 -0.00006 -0.00001 1.88985 A36 1.98304 -0.00004 0.00032 -0.00040 -0.00008 1.98296 A37 2.10977 0.00005 -0.00033 0.00041 0.00007 2.10984 A38 2.19002 -0.00001 0.00005 -0.00004 0.00001 2.19002 A39 2.07778 0.00005 -0.00009 0.00020 0.00011 2.07789 A40 2.04439 -0.00007 0.00032 -0.00032 -0.00000 2.04438 A41 2.16102 0.00001 -0.00023 0.00012 -0.00011 2.16091 A42 2.13087 0.00002 -0.00007 0.00009 0.00002 2.13089 A43 2.05975 -0.00002 0.00050 -0.00048 0.00002 2.05977 A44 2.09253 -0.00001 -0.00043 0.00038 -0.00004 2.09249 A45 2.00022 -0.00001 0.00010 -0.00010 0.00001 2.00022 A46 2.07542 0.00008 -0.00021 0.00032 0.00011 2.07553 A47 2.20754 -0.00007 0.00011 -0.00023 -0.00012 2.20742 A48 2.04462 0.00001 -0.00009 0.00012 0.00002 2.04464 A49 2.11240 0.00001 -0.00009 0.00012 0.00003 2.11243 A50 2.12617 -0.00002 0.00019 -0.00024 -0.00005 2.12611 A51 2.06717 0.00000 -0.00015 0.00011 -0.00005 2.06712 A52 2.12233 0.00001 -0.00020 0.00020 -0.00001 2.12232 A53 2.09369 -0.00001 0.00036 -0.00030 0.00006 2.09374 A54 1.92790 -0.00006 0.00046 -0.00070 -0.00024 1.92766 A55 2.14391 0.00002 0.00016 0.00010 0.00026 2.14416 A56 2.21136 0.00005 -0.00061 0.00060 -0.00002 2.21134 A57 1.92317 -0.00000 -0.00011 -0.00005 -0.00016 1.92301 A58 2.10970 0.00002 -0.00021 0.00035 0.00014 2.10984 A59 2.25029 -0.00002 0.00032 -0.00030 0.00002 2.25032 A60 2.06827 0.00001 -0.00021 0.00012 -0.00010 2.06817 A61 2.08301 0.00000 -0.00009 0.00011 0.00002 2.08303 A62 2.13191 -0.00001 0.00030 -0.00023 0.00007 2.13198 A63 2.12191 -0.00010 0.00041 -0.00050 -0.00009 2.12182 A64 2.08685 0.00007 -0.00017 0.00026 0.00009 2.08694 A65 2.07442 0.00003 -0.00024 0.00024 0.00000 2.07442 A66 1.99915 -0.00001 0.00063 -0.00089 -0.00027 1.99888 A67 2.12572 -0.00001 -0.00026 0.00032 0.00006 2.12578 A68 2.15831 0.00003 -0.00037 0.00058 0.00021 2.15852 A69 2.10869 -0.00002 0.00013 -0.00014 -0.00002 2.10868 A70 2.10048 0.00001 0.00003 -0.00001 0.00002 2.10050 A71 2.07398 0.00001 -0.00016 0.00016 0.00000 2.07398 A72 2.10877 -0.00001 0.00014 -0.00016 -0.00001 2.10876 A73 2.07514 0.00001 0.00010 -0.00008 0.00003 2.07517 A74 2.09927 -0.00001 -0.00025 0.00023 -0.00001 2.09926 A75 2.09027 -0.00002 0.00011 -0.00006 0.00005 2.09033 A76 2.09882 -0.00001 -0.00004 0.00001 -0.00003 2.09879 A77 2.09408 0.00003 -0.00007 0.00005 -0.00002 2.09406 A78 2.09021 -0.00004 0.00011 -0.00009 0.00002 2.09022 A79 2.09963 0.00001 -0.00010 0.00006 -0.00003 2.09960 A80 2.09334 0.00003 -0.00001 0.00003 0.00002 2.09336 A81 2.09399 0.00006 -0.00025 0.00021 -0.00004 2.09395 A82 2.09410 0.00000 0.00020 -0.00009 0.00011 2.09421 A83 2.09509 -0.00006 0.00005 -0.00012 -0.00007 2.09502 A84 3.14341 -0.00017 0.00037 -0.00643 -0.00606 3.13734 A85 3.14134 -0.00001 0.00001 -0.00040 -0.00039 3.14095 D1 0.00673 -0.00001 -0.00006 -0.00003 -0.00009 0.00664 D2 3.12105 -0.00001 0.00100 -0.00120 -0.00020 3.12086 D3 -0.00448 0.00000 0.00001 0.00009 0.00011 -0.00437 D4 3.13060 0.00001 -0.00018 0.00057 0.00039 3.13099 D5 -2.81355 0.00000 -0.00358 0.00011 -0.00347 -2.81702 D6 -0.73197 -0.00002 -0.00347 0.00003 -0.00344 -0.73541 D7 1.38815 -0.00002 -0.00355 -0.00005 -0.00360 1.38455 D8 3.11171 0.00001 0.00098 0.00137 0.00236 3.11407 D9 0.00052 -0.00002 -0.00044 0.00019 -0.00025 0.00026 D10 -0.98184 -0.00000 0.00495 -0.00066 0.00429 -0.97755 D11 1.10790 0.00001 0.00524 -0.00071 0.00454 1.11244 D12 -3.11669 0.00000 0.00510 -0.00055 0.00455 -3.11215 D13 2.12212 0.00004 0.00672 0.00081 0.00753 2.12965 D14 -2.07132 0.00005 0.00702 0.00076 0.00778 -2.06354 D15 -0.01273 0.00004 0.00687 0.00091 0.00779 -0.00495 D16 -0.00499 0.00001 0.00054 -0.00037 0.00016 -0.00482 D17 -3.13978 0.00000 0.00017 -0.00015 0.00002 -3.13977 D18 -3.11219 -0.00002 -0.00109 -0.00171 -0.00280 -3.11500 D19 0.03620 -0.00003 -0.00146 -0.00149 -0.00295 0.03324 D20 -0.00695 0.00001 0.00009 -0.00005 0.00004 -0.00691 D21 -3.11981 0.00001 -0.00102 0.00117 0.00015 -3.11965 D22 0.00343 -0.00001 -0.00009 0.00013 0.00005 0.00348 D23 -3.13330 -0.00001 -0.00001 -0.00021 -0.00022 -3.13351 D24 0.00413 0.00003 0.00023 0.00005 0.00027 0.00441 D25 -3.14061 0.00001 0.00011 0.00015 0.00027 -3.14034 D26 0.00698 0.00000 -0.00037 0.00038 0.00001 0.00699 D27 3.14145 0.00001 0.00002 0.00014 0.00016 -3.14157 D28 -0.00702 -0.00002 0.00008 -0.00027 -0.00018 -0.00721 D29 3.13778 -0.00000 0.00020 -0.00037 -0.00018 3.13761 D30 -0.91490 -0.00001 0.00084 0.00005 0.00089 -0.91401 D31 1.25478 -0.00002 0.00091 0.00026 0.00117 1.25595 D32 -2.98036 -0.00002 0.00108 -0.00019 0.00089 -2.97947 D33 -2.98437 0.00001 0.00118 0.00009 0.00127 -2.98311 D34 -0.81469 0.00001 0.00125 0.00030 0.00155 -0.81315 D35 1.23335 0.00000 0.00142 -0.00015 0.00127 1.23461 D36 1.17828 -0.00000 0.00085 0.00017 0.00102 1.17930 D37 -2.93522 -0.00000 0.00092 0.00038 0.00130 -2.93392 D38 -0.88718 -0.00001 0.00109 -0.00007 0.00102 -0.88616 D39 1.16642 0.00001 -0.00107 0.00015 -0.00092 1.16551 D40 -0.91919 0.00001 -0.00131 0.00019 -0.00112 -0.92031 D41 -3.02101 0.00000 -0.00129 0.00009 -0.00120 -3.02221 D42 -3.06620 -0.00001 -0.00157 0.00041 -0.00116 -3.06736 D43 1.13137 -0.00001 -0.00181 0.00045 -0.00136 1.13001 D44 -0.97045 -0.00002 -0.00179 0.00034 -0.00144 -0.97189 D45 -0.95516 0.00001 -0.00113 0.00030 -0.00083 -0.95599 D46 -3.04077 0.00001 -0.00137 0.00034 -0.00103 -3.04180 D47 1.14059 0.00000 -0.00135 0.00024 -0.00111 1.13948 D48 -3.09722 0.00002 -0.00296 0.00158 -0.00138 -3.09860 D49 0.04893 0.00001 -0.00233 0.00076 -0.00157 0.04736 D50 1.12742 0.00002 -0.00255 0.00119 -0.00135 1.12607 D51 -2.00962 0.00001 -0.00191 0.00037 -0.00155 -2.01116 D52 -0.99067 0.00001 -0.00316 0.00141 -0.00175 -0.99242 D53 2.15548 -0.00000 -0.00253 0.00058 -0.00195 2.15354 D54 1.12479 0.00000 -0.00034 0.00112 0.00078 1.12557 D55 -0.97853 0.00000 -0.00028 0.00112 0.00084 -0.97769 D56 -3.06723 0.00001 -0.00025 0.00109 0.00083 -3.06639 D57 -1.07554 -0.00000 -0.00028 0.00085 0.00058 -1.07496 D58 3.10433 -0.00000 -0.00022 0.00085 0.00064 3.10497 D59 1.01563 0.00000 -0.00019 0.00082 0.00063 1.01626 D60 -3.11972 0.00001 -0.00017 0.00110 0.00093 -3.11879 D61 1.06015 0.00000 -0.00010 0.00110 0.00099 1.06114 D62 -1.02854 0.00001 -0.00008 0.00106 0.00098 -1.02756 D63 1.94454 -0.00000 -0.00155 0.00009 -0.00146 1.94308 D64 -1.22774 -0.00001 -0.00035 -0.00123 -0.00159 -1.22932 D65 -2.15508 0.00000 -0.00171 0.00043 -0.00128 -2.15636 D66 0.95583 -0.00000 -0.00051 -0.00089 -0.00140 0.95443 D67 -0.09372 0.00000 -0.00198 0.00051 -0.00147 -0.09519 D68 3.01719 -0.00000 -0.00078 -0.00082 -0.00160 3.01560 D69 -0.00083 0.00001 -0.00075 0.00035 -0.00040 -0.00123 D70 -3.14135 -0.00000 -0.00010 -0.00021 -0.00031 3.14153 D71 3.13640 0.00002 -0.00135 0.00114 -0.00021 3.13619 D72 -0.00412 0.00001 -0.00070 0.00058 -0.00012 -0.00424 D73 3.14089 0.00000 0.00018 0.00002 0.00020 3.14109 D74 0.00746 0.00000 0.00032 -0.00008 0.00024 0.00770 D75 0.00359 -0.00001 0.00077 -0.00075 0.00002 0.00360 D76 -3.12984 -0.00001 0.00091 -0.00086 0.00006 -3.12979 D77 -3.13892 -0.00001 0.00080 -0.00061 0.00019 -3.13873 D78 0.00281 -0.00001 0.00057 -0.00047 0.00009 0.00290 D79 0.00162 -0.00000 0.00016 -0.00006 0.00010 0.00172 D80 -3.13984 0.00000 -0.00007 0.00008 0.00001 -3.13983 D81 -0.00068 0.00000 -0.00031 0.00041 0.00010 -0.00058 D82 -3.14091 0.00000 -0.00016 0.00013 -0.00002 -3.14093 D83 3.13260 0.00000 -0.00045 0.00051 0.00006 3.13267 D84 -0.00763 0.00000 -0.00029 0.00023 -0.00006 -0.00769 D85 0.00168 0.00000 0.00004 -0.00015 -0.00011 0.00157 D86 -3.13272 -0.00000 0.00025 -0.00068 -0.00043 -3.13314 D87 3.13799 0.00000 -0.00005 0.00022 0.00018 3.13816 D88 0.00358 -0.00001 0.00017 -0.00031 -0.00014 0.00344 D89 -3.02454 -0.00002 -0.00179 -0.00063 -0.00242 -3.02696 D90 0.11771 -0.00001 -0.00184 -0.00042 -0.00226 0.11545 D91 0.12254 -0.00001 -0.00170 -0.00101 -0.00271 0.11983 D92 -3.01839 -0.00001 -0.00176 -0.00080 -0.00256 -3.02095 D93 -3.14143 0.00000 -0.00005 0.00018 0.00013 -3.14131 D94 0.00161 -0.00000 0.00036 -0.00033 0.00003 0.00163 D95 0.00002 -0.00000 0.00018 0.00004 0.00022 0.00024 D96 -3.14012 -0.00001 0.00058 -0.00046 0.00012 -3.14000 D97 3.14100 -0.00000 0.00013 -0.00035 -0.00022 3.14077 D98 -0.00206 0.00000 -0.00028 0.00016 -0.00012 -0.00218 D99 -0.00193 -0.00000 -0.00002 -0.00008 -0.00010 -0.00203 D100 3.13821 0.00000 -0.00043 0.00043 -0.00000 3.13820 D101 -3.13547 -0.00000 -0.00007 0.00006 -0.00001 -3.13548 D102 0.01369 -0.00000 -0.00013 0.00001 -0.00012 0.01357 D103 0.00547 -0.00000 -0.00001 -0.00015 -0.00016 0.00531 D104 -3.12856 -0.00000 -0.00008 -0.00020 -0.00028 -3.12883 D105 3.13672 0.00000 0.00006 -0.00008 -0.00002 3.13670 D106 -0.00304 0.00000 0.00007 -0.00009 -0.00002 -0.00306 D107 -0.00423 0.00000 0.00000 0.00013 0.00013 -0.00410 D108 3.13919 0.00000 0.00001 0.00012 0.00013 3.13932 D109 -0.00307 0.00000 0.00001 0.00008 0.00009 -0.00298 D110 -3.14086 -0.00000 -0.00002 0.00000 -0.00001 -3.14087 D111 3.13106 0.00000 0.00007 0.00013 0.00021 3.13127 D112 -0.00672 0.00000 0.00005 0.00005 0.00010 -0.00662 D113 0.00062 -0.00000 0.00001 -0.00004 -0.00003 0.00059 D114 -3.13968 -0.00000 -0.00006 0.00004 -0.00002 -3.13970 D115 3.14036 -0.00000 0.00000 -0.00003 -0.00003 3.14033 D116 0.00005 0.00000 -0.00007 0.00005 -0.00002 0.00004 D117 -0.00063 0.00000 0.00000 0.00000 0.00001 -0.00062 D118 -3.14073 -0.00000 0.00006 -0.00014 -0.00008 -3.14082 D119 3.13717 0.00000 0.00003 0.00009 0.00011 3.13728 D120 -0.00293 0.00000 0.00009 -0.00006 0.00003 -0.00291 D121 0.00185 -0.00000 -0.00001 -0.00003 -0.00004 0.00181 D122 -3.14124 0.00000 -0.00007 0.00012 0.00005 -3.14119 D123 -3.14103 -0.00000 0.00006 -0.00011 -0.00005 -3.14108 D124 -0.00092 0.00000 -0.00000 0.00004 0.00004 -0.00089 Item Value Threshold Converged? Maximum Force 0.000169 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.016967 0.000006 NO RMS Displacement 0.003605 0.000004 NO Predicted change in Energy=-1.613658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748800 -1.738232 2.564029 2 9 0 -3.540569 -1.109016 1.740156 3 9 0 -7.013781 -1.097343 -1.392513 4 8 0 -0.867178 0.260519 -1.277833 5 7 0 -2.116505 2.042738 0.696039 6 7 0 1.542421 -1.026779 0.239963 7 7 0 -1.825044 2.732093 -0.431985 8 7 0 -3.466527 3.762288 0.708631 9 7 0 8.637061 0.986347 -1.639945 10 6 0 -1.555882 -0.221982 -0.146787 11 6 0 -0.890837 -1.572600 0.259375 12 6 0 -1.420995 0.804285 1.001282 13 6 0 -3.035164 -0.460057 -0.479161 14 6 0 -0.808387 -2.534004 -0.930172 15 6 0 0.475450 -1.396974 0.873589 16 6 0 -3.957665 -0.889332 0.470786 17 6 0 -3.523539 -0.257840 -1.768717 18 6 0 2.648152 -0.982671 1.065195 19 6 0 -5.294244 -1.111343 0.199258 20 6 0 -4.858388 -0.467252 -2.093990 21 6 0 -3.097639 2.671094 1.357289 22 6 0 2.404516 -1.335557 2.361352 23 6 0 -5.720118 -0.890278 -1.098721 24 6 0 3.944749 -0.568452 0.498435 25 6 0 -2.662274 3.750765 -0.380137 26 6 0 5.125658 -0.633095 1.246638 27 6 0 4.004195 -0.097660 -0.817222 28 6 0 6.332706 -0.233615 0.701621 29 6 0 5.206738 0.303444 -1.373390 30 6 0 6.378229 0.237974 -0.614230 31 6 0 7.626810 0.652344 -1.184190 32 1 0 -1.534694 -2.013188 1.024189 33 1 0 -0.363929 1.030684 1.147396 34 1 0 -1.836647 0.416490 1.929514 35 1 0 -0.152182 -2.128066 -1.699545 36 1 0 -1.796789 -2.700150 -1.362709 37 1 0 -0.410410 -3.497586 -0.604944 38 1 0 -1.062821 1.213711 -1.357979 39 1 0 -2.826719 0.065386 -2.531462 40 1 0 -5.973235 -1.443867 0.973774 41 1 0 -5.229293 -0.308193 -3.099056 42 1 0 -3.500359 2.308280 2.292113 43 1 0 3.090266 -1.375232 3.193865 44 1 0 -2.687664 4.506875 -1.151920 45 1 0 5.109404 -1.005115 2.264392 46 1 0 3.091439 -0.049371 -1.397340 47 1 0 7.241752 -0.288195 1.289096 48 1 0 5.242731 0.668554 -2.393246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412863 0.000000 3 F 8.736282 4.677281 0.000000 4 O 4.622369 4.258040 6.295845 0.000000 5 N 5.098538 3.612712 6.181057 2.938247 0.000000 6 N 2.556811 5.300389 8.710829 3.125221 4.797674 7 N 5.965281 4.734484 6.519983 2.782382 1.353735 8 N 7.174064 4.979873 6.372898 4.792186 2.186223 9 N 9.344592 12.810554 15.790878 9.538790 11.054953 10 C 3.867699 2.878605 5.666282 1.409392 2.480648 11 C 2.833245 3.070619 6.359642 2.392465 3.842344 12 C 3.689794 2.949448 6.373829 2.407646 1.452815 13 C 5.021267 2.366844 4.131553 2.420180 2.913591 14 C 3.907369 4.077507 6.386287 2.816679 5.030139 15 C 1.746072 4.118527 7.830298 3.029611 4.310611 16 C 5.220451 1.354079 3.585387 3.732417 3.469530 17 C 6.262358 3.610677 3.609444 2.750621 3.653413 18 C 2.534742 6.226701 9.970277 4.403731 5.656088 19 C 6.519472 2.334470 2.343233 4.864434 4.504780 20 C 7.399533 4.104776 2.352616 4.138300 4.647820 21 C 5.974401 3.825180 6.090870 4.210665 1.339667 22 C 1.715989 5.981742 10.141625 5.147339 5.884367 23 C 7.482090 3.585737 1.342666 4.990736 4.980941 24 C 3.981099 7.606843 11.133049 5.195860 6.602739 25 C 7.101593 5.374432 6.592774 4.026170 2.091262 26 C 4.702524 8.693305 12.431678 6.563960 7.740295 27 C 4.972115 8.030347 11.078182 4.906192 6.658396 28 C 6.075561 9.966265 13.537361 7.483364 8.750485 29 C 6.288476 9.391730 12.300555 6.074819 7.806253 30 C 6.759970 10.282999 13.480902 7.275768 8.782625 31 C 8.189690 11.677523 14.746244 8.503536 10.020013 32 H 2.767861 2.313799 6.058021 3.303729 4.110561 33 H 3.303318 3.875657 7.429682 2.593868 2.073524 34 H 3.424904 2.294858 6.334846 3.354292 2.060210 35 H 4.375135 4.934690 6.945372 2.528715 5.195478 36 H 4.777508 3.898750 5.457736 3.104342 5.180313 37 H 3.805455 4.582866 7.070074 3.845097 5.941255 38 H 5.232407 4.597035 6.384049 0.976358 2.452861 39 H 6.480849 4.487262 4.492285 2.334409 3.851115 40 H 6.913850 2.572418 2.608089 5.834937 5.206526 41 H 8.357819 5.187590 2.592189 4.761128 5.442341 42 H 5.873972 3.461818 6.125265 4.885846 2.129088 43 H 2.451719 6.793534 11.099723 6.191375 6.710598 44 H 8.038589 6.374149 7.083815 4.621857 3.132594 45 H 4.431942 8.666467 12.663059 7.061778 7.997681 46 H 4.902311 7.412844 10.159416 3.972526 5.990145 47 H 6.773956 10.822922 14.528110 8.523201 9.662399 48 H 7.110739 9.868694 12.423443 6.224276 8.098791 6 7 8 9 10 6 N 0.000000 7 N 5.091213 0.000000 8 N 6.945816 2.248726 0.000000 9 N 7.610562 10.675320 12.637978 0.000000 10 C 3.224400 2.979991 4.500746 10.372351 0.000000 11 C 2.493800 4.458823 5.941131 10.046714 1.559301 12 C 3.565703 2.435971 3.608272 10.400660 1.545795 13 C 4.668254 3.414153 4.407394 11.818644 1.534740 14 C 3.027745 5.386424 7.028135 10.105105 2.553015 15 C 1.294972 4.903671 6.494950 8.866227 2.558922 16 C 5.506643 4.298580 4.683520 12.907381 2.568134 17 C 5.503636 3.689368 4.722493 12.224761 2.550219 18 C 1.380433 6.004207 7.747972 6.860164 4.440884 19 C 6.837309 5.215920 5.229942 14.207894 3.858246 20 C 6.835990 4.711608 5.261271 13.581099 3.841653 21 C 6.037619 2.196525 1.321945 12.228041 3.606820 22 C 2.310593 6.499053 7.949129 7.761845 4.818253 23 C 7.386148 5.360756 5.476456 14.489419 4.323617 24 C 2.459279 6.711914 8.586413 5.385895 5.549170 25 C 6.394443 1.319596 1.353651 11.700602 4.130530 26 C 3.742722 7.902818 9.666151 4.825443 6.837662 27 C 2.835707 6.491220 8.546292 4.828602 5.601731 28 C 4.877405 8.753821 10.582639 3.504467 7.934088 29 C 4.218960 7.498703 9.566815 3.507780 6.893016 30 C 5.070926 8.575987 10.539923 2.591230 7.961167 31 C 6.470507 9.707148 11.675472 1.157531 9.282375 32 H 3.325154 4.972166 6.098169 10.934324 2.140105 33 H 2.948009 2.743009 4.156957 9.422795 2.159823 34 H 4.044219 3.307391 3.916814 11.079907 2.190321 35 H 2.801108 5.293990 7.174989 9.324909 2.831004 36 H 4.064364 5.511471 6.988675 11.069434 2.770887 37 H 3.260721 6.390619 7.985681 10.150547 3.500228 38 H 3.789524 1.934925 4.067422 9.706643 1.941986 39 H 5.288005 3.538712 4.957282 11.535217 2.717403 40 H 7.562904 6.051635 5.784284 15.039888 4.718227 41 H 7.584294 5.286352 5.845908 14.002879 4.713520 42 H 6.384635 3.225989 2.150047 12.826752 4.016398 43 H 3.353026 7.360515 8.692642 7.727206 5.837520 44 H 7.102976 2.100540 2.150043 11.869359 4.965210 45 H 4.101482 8.326088 9.934541 5.626201 7.131137 46 H 2.456735 5.730642 7.872152 5.646724 4.815732 47 H 5.841966 9.710358 11.463446 3.485775 8.914287 48 H 4.847704 7.619592 9.749051 3.491409 7.215315 11 12 13 14 15 11 C 0.000000 12 C 2.545795 0.000000 13 C 2.526129 2.528995 0.000000 14 C 1.531704 3.905122 3.076232 0.000000 15 C 1.508258 2.908324 3.877132 2.488902 0.000000 16 C 3.149124 3.095877 1.392008 3.819107 4.480229 17 C 3.573915 3.636165 1.393684 3.640896 4.926593 18 C 3.677201 4.444689 5.912550 4.282031 2.220134 19 C 4.427908 4.394875 2.447012 4.839678 5.815984 20 C 4.743583 4.797206 2.435543 4.693447 6.174199 21 C 4.907579 2.534335 3.630505 6.129127 5.436001 22 C 3.915845 4.589472 6.198801 4.753225 2.436905 23 C 5.062800 5.075826 2.788893 5.182215 6.521642 24 C 4.944528 5.561337 7.048874 5.338223 3.586534 25 C 5.646696 3.482935 4.228460 6.575542 6.157625 26 C 6.168920 6.707081 8.343102 6.600368 4.727273 27 C 5.224542 5.792508 7.056783 5.395320 4.122996 28 C 7.359894 7.828597 9.444709 7.677875 5.974147 29 C 6.585278 7.058099 8.325355 6.665530 5.506853 30 C 7.541929 7.984892 9.440205 7.709160 6.303132 31 C 8.921018 9.309251 10.743007 9.020526 7.718556 32 H 1.092525 2.819859 2.631290 2.149024 2.107861 33 H 2.800589 1.090869 3.464606 4.149799 2.583224 34 H 2.764127 1.088470 2.829575 4.235627 3.122406 35 H 2.165992 4.183663 3.547277 1.089644 2.747624 36 H 2.173310 4.243906 2.707812 1.091619 3.444179 37 H 2.164123 4.701844 4.016434 1.092085 2.717237 38 H 3.226288 2.421163 2.732025 3.780624 3.763222 39 H 3.770862 3.873281 2.128726 3.659866 4.963586 40 H 5.133976 5.077187 3.422158 5.611512 6.449634 41 H 5.630274 5.705568 3.420689 5.403952 7.036437 42 H 5.099300 2.872629 3.944624 6.409177 5.616776 43 H 4.949684 5.468930 7.200664 5.792230 3.495914 44 H 6.494640 4.466531 5.024318 7.290736 6.997385 45 H 6.351773 6.893148 8.611513 6.896593 4.854011 46 H 4.574216 5.181137 6.208622 4.647612 3.717062 47 H 8.297531 8.736106 10.429347 8.647170 6.869125 48 H 7.048391 7.479738 8.570941 7.000928 6.137229 16 17 18 19 20 16 C 0.000000 17 C 2.366986 0.000000 18 C 6.633163 6.829803 0.000000 19 C 1.381832 2.781509 7.990498 0.000000 20 C 2.750915 1.389776 8.160530 2.421531 0.000000 21 C 3.768576 4.304877 6.815382 4.524703 4.986059 22 C 6.652120 7.304846 1.365251 7.999739 8.564683 23 C 2.359999 2.381981 8.644017 1.383831 1.382783 24 C 7.908974 7.811004 1.474434 9.259764 9.177479 25 C 4.892097 4.328839 7.259134 5.559052 5.054887 26 C 9.119998 9.167431 2.508617 10.483324 10.529410 27 C 8.104130 7.589319 2.483060 9.408600 8.961702 28 C 10.313825 10.161138 3.777461 11.670850 11.537358 29 C 9.423905 8.757229 3.761270 10.711932 10.120277 30 C 10.453650 9.981166 4.268948 11.778330 11.355554 31 C 11.803210 11.202695 5.702635 13.114044 12.568270 32 H 2.727653 3.851892 4.308115 3.953233 4.812473 33 H 4.130279 4.488557 3.623946 5.458503 5.740258 34 H 2.886481 4.120345 4.776832 4.157287 5.108865 35 H 4.552636 3.855979 4.098486 5.574942 5.006222 36 H 3.363057 3.018507 5.348080 4.146835 3.859273 37 H 4.532461 4.641325 4.297553 5.494792 5.584326 38 H 4.018370 2.896429 4.946431 5.073047 4.215884 39 H 3.347240 1.082502 6.633896 3.863962 2.145405 40 H 2.150123 3.863797 8.634198 1.082347 3.407027 41 H 3.833867 2.163778 8.935886 3.395312 1.083064 42 H 3.708246 4.803734 7.080951 4.392254 5.365233 43 H 7.571300 8.343752 2.209254 8.907150 9.589939 44 H 5.776256 4.876642 7.970046 6.339110 5.508310 45 H 9.243493 9.557828 2.737944 10.607165 10.892275 46 H 7.340661 6.628674 2.670511 8.602127 7.991226 47 H 11.245352 11.191185 4.651192 12.610175 12.565458 48 H 9.760992 8.837178 4.628087 10.996224 10.169179 21 22 23 24 25 21 C 0.000000 22 C 6.880051 0.000000 23 C 5.058928 8.841949 0.000000 24 C 7.799200 2.535986 9.801232 0.000000 25 C 2.091383 7.684971 5.604110 7.942309 0.000000 26 C 8.862986 3.023352 11.099447 1.399476 9.083860 27 C 7.926572 3.767584 9.760622 1.398618 7.709943 28 C 9.889320 4.404505 12.204222 2.419864 9.897230 29 C 9.056769 4.948441 10.995300 2.420031 8.648233 30 C 9.979932 5.207733 12.160498 2.794669 9.701814 31 C 11.204833 6.617777 13.436052 4.228374 10.775526 32 H 4.949368 4.214803 4.825500 5.691043 6.038768 33 H 3.195023 3.838889 6.117508 4.641453 3.874866 34 H 2.645899 4.609079 5.095017 6.036774 4.139268 35 H 6.407175 4.863708 5.735418 4.903913 6.527025 36 H 6.159616 5.777691 4.328723 6.401036 6.582463 37 H 7.008864 4.625698 5.935898 5.363271 7.593420 38 H 3.692849 5.688111 5.117070 5.630109 3.154531 39 H 4.688870 7.298498 3.367165 7.445455 4.270511 40 H 5.034783 8.492574 2.160038 9.967884 6.307118 41 H 5.768805 9.441746 2.140344 9.857623 5.518809 42 H 1.080608 6.939012 5.162932 8.180617 3.150250 43 H 7.618132 1.079308 9.812459 2.940472 8.493589 44 H 3.135969 8.509252 6.190950 8.513020 1.080738 45 H 9.038413 2.726722 11.340294 2.160023 9.487407 46 H 7.300247 4.031612 8.856627 2.142789 6.970003 47 H 10.754769 5.064144 13.193721 3.402046 10.825399 48 H 9.361541 5.888813 11.148534 3.402464 8.720191 26 27 28 29 30 26 C 0.000000 27 C 2.409126 0.000000 28 C 1.383327 2.783404 0.000000 29 C 2.783563 1.384312 2.421138 0.000000 30 C 2.406351 2.406221 1.398547 1.397498 0.000000 31 C 3.717128 3.717595 2.452736 2.452402 1.433705 32 H 6.805471 6.143235 8.072603 7.520777 8.388475 33 H 5.737035 4.920710 6.829502 6.157563 7.013445 34 H 7.074012 6.474901 8.286658 7.780182 8.601552 35 H 6.226599 4.709194 7.169960 5.893781 7.030102 36 H 7.681256 6.381373 8.742652 7.620439 8.719158 37 H 6.502439 5.576136 7.604619 6.825737 7.748556 38 H 6.963619 5.261821 7.812204 6.335313 7.541515 39 H 8.831886 7.044614 9.717886 8.119990 9.404076 40 H 11.131812 10.225901 12.368305 11.556560 12.566186 41 H 11.234573 9.513590 12.170889 10.595413 11.883065 42 H 9.173488 8.472003 10.280081 9.657579 10.503309 43 H 2.912951 4.307699 4.245938 5.306338 5.283439 44 H 9.655069 8.129867 10.357361 8.946478 10.035091 45 H 1.083737 3.397250 2.129303 3.867203 3.382551 46 H 3.386650 1.082585 3.865927 2.144654 3.390991 47 H 2.144438 3.867126 1.083730 3.402962 2.155267 48 H 3.867395 2.145905 3.402963 1.083839 2.153985 31 32 33 34 35 31 C 0.000000 32 H 9.793629 0.000000 33 H 8.332547 3.263590 0.000000 34 H 9.965330 2.610387 1.777032 0.000000 35 H 8.277016 3.056676 4.257653 4.741546 0.000000 36 H 10.003765 2.497578 4.719411 4.533626 1.773547 37 H 9.063904 2.474173 4.855727 4.876230 1.772122 38 H 8.709479 4.038597 2.607461 3.470156 3.480432 39 H 10.556322 4.316532 4.531129 4.582993 3.557592 40 H 13.928824 4.475189 6.133340 4.635270 6.442004 41 H 13.033370 5.792946 6.595204 6.109152 5.572040 42 H 11.774578 4.913914 3.574888 2.545248 6.842864 43 H 6.622588 5.148275 4.680590 5.392896 5.918250 44 H 11.011213 6.969649 4.771845 5.191408 7.123974 45 H 4.580090 6.833619 5.945547 7.097938 6.682672 46 H 4.594282 5.578664 4.425129 5.964145 3.864374 47 H 2.673954 8.948284 7.720486 9.128201 8.184581 48 H 2.673184 8.050099 6.640927 8.298637 6.116158 36 37 38 39 40 36 H 0.000000 37 H 1.769791 0.000000 38 H 3.982090 4.815498 0.000000 39 H 3.174102 4.716438 2.409782 0.000000 40 H 4.947737 6.136379 6.050782 4.946219 0.000000 41 H 4.529729 6.294002 4.765190 2.496815 4.293151 42 H 6.429949 7.186711 4.523588 5.362019 4.683134 43 H 6.811834 5.584807 6.683565 8.358556 9.331697 44 H 7.264936 8.340052 3.677976 4.652881 7.122140 45 H 7.982764 6.701779 7.492737 9.334250 11.166158 46 H 5.560810 4.978054 4.342212 6.026939 9.472862 47 H 9.723417 8.511355 8.844697 10.774776 13.269171 48 H 7.871786 7.246568 6.413186 8.093141 11.899455 41 42 43 44 45 41 H 0.000000 42 H 6.236975 0.000000 43 H 10.485919 7.603799 0.000000 44 H 5.782396 4.166012 9.320381 0.000000 45 H 11.667945 9.225365 2.253403 10.141374 0.000000 46 H 8.496906 7.913431 4.778815 7.363263 4.288812 47 H 13.220562 11.096877 4.695171 11.293562 2.451955 48 H 10.541133 10.053999 6.326608 8.897457 4.951013 46 47 48 46 H 0.000000 47 H 4.949654 0.000000 48 H 2.476954 4.297802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748447 0.0626980 0.0595588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.1049085197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000013 -0.000387 0.000283 Rot= 1.000000 -0.000025 0.000017 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3429 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2824 2633. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776041 A.U. after 9 cycles NFock= 9 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 0.000032905 -0.000033651 0.000132530 2 9 -0.000016597 0.000026696 0.000055429 3 9 0.000099152 0.000012497 0.000014122 4 8 -0.000009489 -0.000095770 0.000050880 5 7 -0.000022762 -0.000142713 -0.000182236 6 7 -0.000103817 0.000021132 -0.000023954 7 7 0.000044413 0.000025524 0.000056141 8 7 -0.000079335 0.000005313 0.000082572 9 7 0.000001214 0.000059493 -0.000184502 10 6 0.000054744 0.000139100 -0.000168692 11 6 0.000013243 -0.000117703 0.000102996 12 6 0.000016355 0.000042810 0.000075046 13 6 -0.000014990 -0.000070436 0.000123072 14 6 0.000002801 -0.000009417 -0.000032636 15 6 0.000026097 0.000007640 -0.000136493 16 6 -0.000068231 0.000006073 -0.000114403 17 6 -0.000090456 0.000003817 -0.000086684 18 6 0.000050398 -0.000048522 0.000062868 19 6 0.000106993 -0.000003917 0.000080656 20 6 0.000099046 0.000034378 -0.000001506 21 6 -0.000021759 0.000202492 0.000074888 22 6 -0.000020212 0.000016168 -0.000056818 23 6 -0.000177520 -0.000014822 -0.000040964 24 6 0.000000227 0.000003146 0.000036955 25 6 0.000016259 -0.000070289 0.000030915 26 6 0.000027768 -0.000015347 0.000055062 27 6 0.000037503 0.000050589 -0.000150591 28 6 0.000085266 -0.000019260 0.000083180 29 6 -0.000086925 -0.000008840 -0.000021685 30 6 -0.000086365 0.000057514 -0.000219484 31 6 0.000021595 -0.000114665 0.000385100 32 1 0.000042073 0.000048090 -0.000050460 33 1 -0.000007876 0.000001274 0.000019100 34 1 -0.000012274 0.000004858 -0.000018459 35 1 0.000005429 -0.000002337 -0.000016067 36 1 0.000016536 0.000007786 0.000008902 37 1 -0.000016643 0.000019695 0.000003358 38 1 0.000029076 0.000021200 0.000011302 39 1 -0.000011985 -0.000005271 0.000005497 40 1 -0.000015702 -0.000005036 0.000003327 41 1 -0.000018298 0.000002902 -0.000016960 42 1 0.000013077 -0.000032954 -0.000030074 43 1 0.000008979 -0.000008551 0.000002995 44 1 0.000004682 -0.000017299 0.000009883 45 1 0.000011448 0.000014940 -0.000025655 46 1 0.000030892 0.000003370 0.000015323 47 1 -0.000005079 -0.000007343 0.000008685 48 1 -0.000011855 0.000005643 -0.000012460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385100 RMS 0.000072008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370771 RMS 0.000041547 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= -2.90D-08 DEPred=-1.61D-06 R= 1.80D-02 Trust test= 1.80D-02 RLast= 2.05D-02 DXMaxT set to 1.81D-01 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00172 0.00341 0.00393 0.00641 0.00695 Eigenvalues --- 0.00987 0.01103 0.01267 0.01488 0.01570 Eigenvalues --- 0.01629 0.01700 0.01787 0.01808 0.02016 Eigenvalues --- 0.02118 0.02124 0.02174 0.02180 0.02200 Eigenvalues --- 0.02211 0.02211 0.02218 0.02232 0.02237 Eigenvalues --- 0.02242 0.02265 0.02270 0.02303 0.02305 Eigenvalues --- 0.02317 0.02421 0.02509 0.02526 0.02577 Eigenvalues --- 0.02803 0.03011 0.03828 0.04751 0.04922 Eigenvalues --- 0.05002 0.05453 0.05588 0.05678 0.05832 Eigenvalues --- 0.06581 0.06949 0.07649 0.09346 0.12808 Eigenvalues --- 0.14811 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16013 0.16034 0.16101 0.16132 0.16999 Eigenvalues --- 0.17356 0.18441 0.19059 0.21957 0.22345 Eigenvalues --- 0.22644 0.23012 0.23346 0.23640 0.24094 Eigenvalues --- 0.24220 0.24478 0.24693 0.24921 0.24989 Eigenvalues --- 0.25000 0.25051 0.25185 0.25640 0.26192 Eigenvalues --- 0.27226 0.27740 0.29032 0.29453 0.30323 Eigenvalues --- 0.30976 0.31592 0.32729 0.33382 0.34550 Eigenvalues --- 0.34620 0.34716 0.34771 0.34955 0.35216 Eigenvalues --- 0.35322 0.35483 0.35521 0.35526 0.35625 Eigenvalues --- 0.35669 0.35715 0.35864 0.35946 0.36147 Eigenvalues --- 0.36188 0.39684 0.40617 0.42164 0.42724 Eigenvalues --- 0.43243 0.43459 0.44502 0.46039 0.46624 Eigenvalues --- 0.47073 0.47166 0.47513 0.47954 0.48024 Eigenvalues --- 0.48183 0.48535 0.49487 0.51372 0.52173 Eigenvalues --- 0.52675 0.53381 0.55918 0.56729 0.60718 Eigenvalues --- 0.62765 0.65989 1.30154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.18279964D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61204 0.85773 -0.13694 -0.20722 -0.13780 RFO-DIIS coefs: 0.04510 -0.02424 -0.00866 Iteration 1 RMS(Cart)= 0.00249917 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29960 0.00012 -0.00030 0.00043 0.00013 3.29973 R2 3.24275 -0.00001 0.00002 0.00002 0.00004 3.24279 R3 2.55884 0.00004 -0.00007 0.00012 0.00005 2.55889 R4 2.53727 -0.00010 0.00011 -0.00023 -0.00011 2.53716 R5 2.66336 -0.00006 0.00013 -0.00023 -0.00010 2.66327 R6 1.84505 0.00001 0.00006 -0.00004 0.00002 1.84506 R7 2.55819 -0.00008 0.00009 -0.00016 -0.00007 2.55812 R8 2.74542 -0.00000 0.00024 -0.00027 -0.00003 2.74539 R9 2.53160 0.00012 -0.00015 0.00026 0.00011 2.53172 R10 2.44714 -0.00002 0.00003 -0.00007 -0.00004 2.44710 R11 2.60864 0.00007 -0.00014 0.00018 0.00004 2.60868 R12 2.49367 0.00000 0.00003 -0.00003 -0.00000 2.49367 R13 2.49811 -0.00007 0.00010 -0.00020 -0.00010 2.49801 R14 2.55803 0.00005 -0.00015 0.00017 0.00002 2.55805 R15 2.18742 0.00009 -0.00005 0.00006 0.00001 2.18743 R16 2.94665 0.00010 -0.00024 0.00045 0.00022 2.94687 R17 2.92113 0.00007 -0.00003 0.00011 0.00008 2.92121 R18 2.90024 0.00010 -0.00038 0.00060 0.00023 2.90046 R19 2.89450 0.00001 -0.00014 0.00020 0.00005 2.89455 R20 2.85019 0.00001 -0.00001 0.00002 0.00001 2.85021 R21 2.06457 -0.00008 0.00011 -0.00019 -0.00008 2.06450 R22 2.06144 -0.00000 -0.00001 0.00002 0.00001 2.06145 R23 2.05691 -0.00001 0.00012 -0.00015 -0.00003 2.05688 R24 2.63051 -0.00000 -0.00005 0.00010 0.00005 2.63057 R25 2.63368 0.00010 -0.00018 0.00025 0.00007 2.63375 R26 2.05913 0.00001 -0.00004 0.00004 -0.00000 2.05913 R27 2.06286 -0.00002 0.00009 -0.00012 -0.00003 2.06283 R28 2.06374 -0.00002 0.00004 -0.00007 -0.00003 2.06372 R29 2.61128 -0.00005 0.00006 -0.00013 -0.00007 2.61122 R30 2.62630 -0.00005 0.00009 -0.00012 -0.00003 2.62627 R31 2.04563 -0.00001 0.00002 -0.00003 -0.00001 2.04562 R32 2.57995 -0.00003 0.00006 -0.00008 -0.00002 2.57993 R33 2.78628 0.00003 -0.00007 0.00013 0.00007 2.78634 R34 2.61506 0.00006 -0.00006 0.00013 0.00007 2.61513 R35 2.04534 0.00001 -0.00003 0.00005 0.00002 2.04536 R36 2.61308 0.00004 -0.00006 0.00007 0.00001 2.61309 R37 2.04670 0.00002 -0.00005 0.00008 0.00003 2.04672 R38 2.04205 -0.00002 0.00004 -0.00006 -0.00002 2.04203 R39 2.03960 0.00001 -0.00004 0.00005 0.00001 2.03961 R40 2.64463 0.00005 -0.00006 0.00009 0.00003 2.64466 R41 2.64301 0.00012 -0.00023 0.00036 0.00013 2.64314 R42 2.04230 -0.00002 0.00003 -0.00004 -0.00002 2.04228 R43 2.61411 -0.00003 0.00005 -0.00010 -0.00005 2.61406 R44 2.04797 -0.00003 0.00004 -0.00006 -0.00001 2.04795 R45 2.61597 -0.00007 0.00012 -0.00020 -0.00007 2.61590 R46 2.04579 -0.00003 0.00008 -0.00013 -0.00005 2.04574 R47 2.64287 0.00006 -0.00014 0.00022 0.00008 2.64295 R48 2.04795 0.00000 -0.00001 0.00002 0.00001 2.04797 R49 2.64089 0.00006 -0.00008 0.00011 0.00003 2.64092 R50 2.04816 0.00001 -0.00003 0.00006 0.00003 2.04819 R51 2.70931 -0.00008 0.00014 -0.00021 -0.00007 2.70924 A1 1.56164 -0.00002 0.00003 -0.00007 -0.00003 1.56160 A2 1.87778 0.00002 0.00002 -0.00010 -0.00008 1.87770 A3 2.10144 0.00007 0.00027 -0.00019 0.00007 2.10151 A4 1.90724 -0.00001 -0.00024 0.00030 0.00006 1.90729 A5 2.27409 -0.00006 -0.00001 -0.00008 -0.00009 2.27401 A6 1.95692 -0.00001 -0.00001 0.00005 0.00004 1.95696 A7 1.79647 -0.00003 0.00029 -0.00043 -0.00013 1.79633 A8 1.79451 -0.00008 0.00014 -0.00024 -0.00010 1.79441 A9 1.87251 -0.00007 -0.00001 -0.00018 -0.00019 1.87232 A10 1.90297 0.00006 0.00026 -0.00026 0.00000 1.90297 A11 1.92869 0.00002 0.00005 0.00007 0.00012 1.92881 A12 1.92238 -0.00001 0.00034 -0.00037 -0.00003 1.92235 A13 1.91043 0.00003 -0.00033 0.00036 0.00002 1.91045 A14 1.92617 -0.00005 -0.00030 0.00036 0.00006 1.92623 A15 1.94371 -0.00001 -0.00030 0.00024 -0.00006 1.94366 A16 1.97314 0.00002 0.00021 -0.00022 -0.00001 1.97312 A17 1.85490 -0.00001 0.00018 -0.00019 -0.00001 1.85489 A18 1.91834 -0.00002 0.00014 -0.00020 -0.00005 1.91829 A19 1.89892 0.00001 -0.00018 0.00028 0.00009 1.89901 A20 1.87102 0.00001 -0.00006 0.00011 0.00005 1.87107 A21 1.94779 0.00010 0.00030 -0.00021 0.00009 1.94788 A22 1.89138 -0.00001 0.00012 -0.00006 0.00006 1.89144 A23 1.87556 -0.00006 -0.00016 0.00000 -0.00016 1.87541 A24 1.89845 -0.00001 -0.00002 0.00007 0.00005 1.89851 A25 1.94283 -0.00003 -0.00023 0.00016 -0.00008 1.94275 A26 1.90684 0.00001 -0.00001 0.00003 0.00003 1.90686 A27 2.13982 0.00005 -0.00039 0.00054 0.00015 2.13997 A28 2.11255 -0.00001 0.00023 -0.00029 -0.00007 2.11248 A29 2.03081 -0.00004 0.00017 -0.00024 -0.00008 2.03073 A30 1.92510 0.00002 -0.00011 0.00012 0.00000 1.92510 A31 1.93319 -0.00001 -0.00008 0.00006 -0.00002 1.93317 A32 1.92000 -0.00002 0.00009 -0.00014 -0.00004 1.91996 A33 1.89886 -0.00000 -0.00001 0.00003 0.00002 1.89888 A34 1.89602 0.00000 0.00004 0.00001 0.00005 1.89607 A35 1.88985 0.00001 0.00007 -0.00008 -0.00001 1.88984 A36 1.98296 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0.00002 1.92768 A55 2.14416 -0.00005 0.00008 -0.00014 -0.00005 2.14411 A56 2.21134 0.00001 -0.00016 0.00020 0.00004 2.21138 A57 1.92301 0.00004 -0.00007 0.00011 0.00004 1.92305 A58 2.10984 -0.00002 0.00001 0.00001 0.00002 2.10986 A59 2.25032 -0.00002 0.00006 -0.00012 -0.00006 2.25026 A60 2.06817 0.00002 -0.00007 0.00009 0.00003 2.06820 A61 2.08303 0.00000 0.00001 0.00002 0.00002 2.08306 A62 2.13198 -0.00002 0.00006 -0.00011 -0.00005 2.13193 A63 2.12182 -0.00006 0.00024 -0.00036 -0.00012 2.12170 A64 2.08694 0.00004 -0.00014 0.00021 0.00007 2.08701 A65 2.07442 0.00002 -0.00009 0.00015 0.00006 2.07447 A66 1.99888 0.00008 -0.00027 0.00043 0.00016 1.99904 A67 2.12578 -0.00005 0.00019 -0.00031 -0.00013 2.12565 A68 2.15852 -0.00003 0.00008 -0.00011 -0.00003 2.15849 A69 2.10868 -0.00001 0.00006 -0.00008 -0.00002 2.10865 A70 2.10050 0.00002 -0.00004 0.00007 0.00003 2.10053 A71 2.07398 -0.00001 -0.00002 0.00001 -0.00001 2.07398 A72 2.10876 -0.00001 -0.00001 -0.00003 -0.00003 2.10873 A73 2.07517 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-3.14034 0.00001 0.00003 0.00025 0.00028 -3.14006 D26 0.00699 -0.00002 -0.00034 0.00006 -0.00028 0.00671 D27 -3.14157 0.00001 -0.00004 0.00029 0.00025 -3.14132 D28 -0.00721 -0.00000 0.00019 -0.00041 -0.00022 -0.00743 D29 3.13761 0.00000 0.00019 -0.00008 0.00011 3.13772 D30 -0.91401 0.00000 -0.00140 -0.00013 -0.00154 -0.91555 D31 1.25595 -0.00002 -0.00129 -0.00038 -0.00167 1.25429 D32 -2.97947 0.00000 -0.00113 -0.00048 -0.00161 -2.98109 D33 -2.98311 -0.00003 -0.00190 0.00049 -0.00141 -2.98452 D34 -0.81315 -0.00005 -0.00178 0.00024 -0.00154 -0.81469 D35 1.23461 -0.00003 -0.00163 0.00014 -0.00149 1.23312 D36 1.17930 0.00001 -0.00154 0.00005 -0.00149 1.17781 D37 -2.93392 -0.00001 -0.00142 -0.00020 -0.00162 -2.93554 D38 -0.88616 0.00001 -0.00127 -0.00030 -0.00157 -0.88773 D39 1.16551 0.00006 0.00070 0.00024 0.00095 1.16645 D40 -0.92031 0.00002 0.00038 0.00040 0.00078 -0.91953 D41 -3.02221 0.00003 0.00055 0.00021 0.00076 -3.02145 D42 -3.06736 0.00001 0.00105 -0.00034 0.00070 -3.06666 D43 1.13001 -0.00002 0.00073 -0.00019 0.00054 1.13055 D44 -0.97189 -0.00001 0.00089 -0.00038 0.00051 -0.97138 D45 -0.95599 0.00002 0.00066 0.00009 0.00075 -0.95523 D46 -3.04180 -0.00002 0.00034 0.00025 0.00059 -3.04121 D47 1.13948 -0.00000 0.00051 0.00006 0.00057 1.14005 D48 -3.09860 -0.00000 0.00105 0.00035 0.00140 -3.09719 D49 0.04736 -0.00001 0.00125 -0.00000 0.00125 0.04861 D50 1.12607 0.00004 0.00124 0.00031 0.00155 1.12761 D51 -2.01116 0.00003 0.00144 -0.00005 0.00139 -2.00977 D52 -0.99242 0.00006 0.00122 0.00031 0.00153 -0.99089 D53 2.15354 0.00005 0.00142 -0.00005 0.00138 2.15491 D54 1.12557 0.00001 0.00026 0.00017 0.00043 1.12599 D55 -0.97769 0.00000 0.00040 0.00001 0.00041 -0.97728 D56 -3.06639 0.00001 0.00030 0.00016 0.00046 -3.06593 D57 -1.07496 0.00000 0.00010 0.00043 0.00053 -1.07443 D58 3.10497 -0.00000 0.00024 0.00028 0.00051 3.10548 D59 1.01626 0.00001 0.00014 0.00043 0.00056 1.01683 D60 -3.11879 -0.00000 0.00019 0.00025 0.00044 -3.11835 D61 1.06114 -0.00001 0.00033 0.00009 0.00042 1.06156 D62 -1.02756 0.00000 0.00023 0.00024 0.00048 -1.02708 D63 1.94308 0.00001 -0.00032 0.00025 -0.00008 1.94300 D64 -1.22932 0.00001 0.00011 -0.00013 -0.00002 -1.22934 D65 -2.15636 -0.00000 -0.00044 0.00024 -0.00020 -2.15656 D66 0.95443 -0.00001 -0.00001 -0.00014 -0.00015 0.95428 D67 -0.09519 0.00000 -0.00062 0.00053 -0.00009 -0.09528 D68 3.01560 0.00000 -0.00019 0.00015 -0.00004 3.01556 D69 -0.00123 0.00002 -0.00008 0.00022 0.00014 -0.00109 D70 3.14153 -0.00000 -0.00002 -0.00004 -0.00006 3.14147 D71 3.13619 0.00003 -0.00028 0.00056 0.00028 3.13648 D72 -0.00424 0.00001 -0.00022 0.00030 0.00009 -0.00415 D73 3.14109 0.00000 -0.00001 0.00007 0.00006 3.14115 D74 0.00770 0.00001 0.00012 -0.00005 0.00007 0.00778 D75 0.00360 -0.00001 0.00018 -0.00026 -0.00009 0.00352 D76 -3.12979 -0.00000 0.00031 -0.00038 -0.00007 -3.12986 D77 -3.13873 -0.00003 0.00015 -0.00038 -0.00023 -3.13896 D78 0.00290 -0.00002 0.00009 -0.00027 -0.00018 0.00273 D79 0.00172 -0.00000 0.00009 -0.00013 -0.00003 0.00168 D80 -3.13983 0.00000 0.00004 -0.00002 0.00002 -3.13981 D81 -0.00058 0.00000 -0.00003 0.00006 0.00003 -0.00055 D82 -3.14093 0.00000 -0.00005 0.00009 0.00004 -3.14089 D83 3.13267 -0.00000 -0.00016 0.00018 0.00002 3.13268 D84 -0.00769 -0.00000 -0.00018 0.00021 0.00003 -0.00767 D85 0.00157 0.00001 -0.00028 0.00042 0.00014 0.00172 D86 -3.13314 0.00000 -0.00011 0.00005 -0.00006 -3.13321 D87 3.13816 0.00000 -0.00003 0.00006 0.00004 3.13820 D88 0.00344 -0.00001 0.00015 -0.00031 -0.00016 0.00328 D89 -3.02696 -0.00001 -0.00027 -0.00065 -0.00092 -3.02788 D90 0.11545 -0.00002 -0.00022 -0.00073 -0.00094 0.11450 D91 0.11983 -0.00001 -0.00053 -0.00028 -0.00081 0.11902 D92 -3.02095 -0.00001 -0.00048 -0.00035 -0.00084 -3.02178 D93 -3.14131 -0.00000 0.00005 -0.00008 -0.00003 -3.14134 D94 0.00163 -0.00000 0.00008 -0.00010 -0.00003 0.00161 D95 0.00024 -0.00001 0.00011 -0.00019 -0.00008 0.00016 D96 -3.14000 -0.00001 0.00013 -0.00021 -0.00008 -3.14008 D97 3.14077 0.00000 -0.00008 0.00012 0.00003 3.14081 D98 -0.00218 0.00000 -0.00011 0.00014 0.00003 -0.00215 D99 -0.00203 0.00000 -0.00006 0.00008 0.00002 -0.00201 D100 3.13820 0.00000 -0.00008 0.00010 0.00002 3.13822 D101 -3.13548 -0.00000 0.00006 -0.00013 -0.00007 -3.13555 D102 0.01357 -0.00001 0.00007 -0.00019 -0.00012 0.01345 D103 0.00531 -0.00000 0.00001 -0.00005 -0.00004 0.00526 D104 -3.12883 -0.00000 0.00002 -0.00012 -0.00009 -3.12892 D105 3.13670 0.00000 -0.00008 0.00013 0.00006 3.13676 D106 -0.00306 0.00000 -0.00007 0.00011 0.00004 -0.00302 D107 -0.00410 0.00000 -0.00003 0.00006 0.00003 -0.00407 D108 3.13932 0.00000 -0.00002 0.00003 0.00002 3.13934 D109 -0.00298 0.00000 0.00001 0.00002 0.00003 -0.00295 D110 -3.14087 -0.00000 -0.00001 0.00001 0.00000 -3.14087 D111 3.13127 0.00000 0.00000 0.00008 0.00008 3.13135 D112 -0.00662 0.00000 -0.00002 0.00007 0.00005 -0.00657 D113 0.00059 -0.00000 0.00001 -0.00003 -0.00001 0.00058 D114 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13971 D115 3.14033 -0.00000 0.00001 -0.00000 0.00000 3.14033 D116 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00005 D117 -0.00062 -0.00000 -0.00002 0.00001 -0.00001 -0.00063 D118 -3.14082 -0.00000 -0.00003 -0.00001 -0.00003 -3.14085 D119 3.13728 0.00000 -0.00000 0.00002 0.00002 3.13730 D120 -0.00291 -0.00000 -0.00000 0.00000 -0.00000 -0.00291 D121 0.00181 0.00000 0.00001 -0.00001 -0.00000 0.00181 D122 -3.14119 0.00000 0.00001 0.00001 0.00002 -3.14117 D123 -3.14108 -0.00000 0.00003 -0.00003 -0.00001 -3.14109 D124 -0.00089 0.00000 0.00003 -0.00001 0.00001 -0.00087 Item Value Threshold Converged? Maximum Force 0.000371 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.011633 0.000006 NO RMS Displacement 0.002499 0.000004 NO Predicted change in Energy=-1.496956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749794 -1.736884 2.565236 2 9 0 -3.543581 -1.106203 1.739697 3 9 0 -7.012038 -1.097709 -1.398122 4 8 0 -0.865740 0.261549 -1.275552 5 7 0 -2.118645 2.042577 0.698059 6 7 0 1.542608 -1.026423 0.240554 7 7 0 -1.827531 2.732509 -0.429660 8 7 0 -3.468719 3.762099 0.712167 9 7 0 8.635322 0.984837 -1.646101 10 6 0 -1.555721 -0.221391 -0.145535 11 6 0 -0.890631 -1.572032 0.260913 12 6 0 -1.422336 0.804537 1.003068 13 6 0 -3.034671 -0.459821 -0.479680 14 6 0 -0.808478 -2.533723 -0.928457 15 6 0 0.475851 -1.396304 0.874682 16 6 0 -3.958639 -0.888009 0.469372 17 6 0 -3.521248 -0.258837 -1.770147 18 6 0 2.648723 -0.982297 1.065303 19 6 0 -5.294809 -1.110181 0.196151 20 6 0 -4.855628 -0.468465 -2.097132 21 6 0 -3.099260 2.670844 1.360286 22 6 0 2.405514 -1.334563 2.361697 23 6 0 -5.718846 -0.890423 -1.102691 24 6 0 3.945262 -0.568594 0.497943 25 6 0 -2.665096 3.750867 -0.377082 26 6 0 5.126171 -0.632343 1.246252 27 6 0 4.004645 -0.099285 -0.818321 28 6 0 6.333187 -0.233488 0.700775 29 6 0 5.207144 0.301190 -1.374944 30 6 0 6.378626 0.236592 -0.615664 31 6 0 7.627204 0.650321 -1.186001 32 1 0 -1.534319 -2.012312 1.025988 33 1 0 -0.365540 1.031654 1.150043 34 1 0 -1.838386 0.416023 1.930800 35 1 0 -0.152055 -2.128205 -1.697865 36 1 0 -1.796912 -2.699556 -1.361000 37 1 0 -0.410945 -3.497382 -0.602960 38 1 0 -1.061695 1.214682 -1.355736 39 1 0 -2.823295 0.063580 -2.532189 40 1 0 -5.974991 -1.441808 0.970020 41 1 0 -5.225114 -0.310404 -3.102895 42 1 0 -3.501443 2.307584 2.295157 43 1 0 3.091655 -1.374128 3.193902 44 1 0 -2.690979 4.507181 -1.148634 45 1 0 5.109926 -1.003119 2.264454 46 1 0 3.091888 -0.051697 -1.398445 47 1 0 7.242244 -0.287355 1.288311 48 1 0 5.243123 0.665139 -2.395231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417278 0.000000 3 F 8.738580 4.677196 0.000000 4 O 4.621183 4.258322 6.295998 0.000000 5 N 5.098884 3.609747 6.180669 2.938873 0.000000 6 N 2.556845 5.303124 8.710471 3.123714 4.799255 7 N 5.965524 4.731453 6.518252 2.783203 1.353700 8 N 7.174157 4.976122 6.373866 4.793785 2.186242 9 N 9.344767 12.812563 15.787285 9.535755 11.057201 10 C 3.867868 2.878990 5.666419 1.409341 2.480743 11 C 2.833386 3.072775 6.359953 2.392355 3.842462 12 C 3.690168 2.948429 6.374089 2.407643 1.452797 13 C 5.022408 2.366946 4.131572 2.420340 2.913446 14 C 3.907564 4.078927 6.384894 2.817321 5.030369 15 C 1.746142 4.121680 7.830918 3.028505 4.311439 16 C 5.223273 1.354107 3.585353 3.732595 3.467883 17 C 6.262745 3.610752 3.609393 2.750846 3.654565 18 C 2.534784 6.230152 9.970561 4.402068 5.657962 19 C 6.522465 2.334384 2.343232 4.864587 4.503312 20 C 7.400495 4.104806 2.352587 4.138493 4.648603 21 C 5.974545 3.821971 6.092671 4.212001 1.339727 22 C 1.716012 5.985881 10.143107 5.145702 5.885641 23 C 7.484216 3.585736 1.342607 4.990948 4.980626 24 C 3.981158 7.610109 11.132720 5.194243 6.605243 25 C 7.101698 5.370625 6.591443 4.027439 2.091122 26 C 4.702383 8.696703 12.431629 6.562129 7.742292 27 C 4.972348 8.033247 11.077018 4.905090 6.661956 28 C 6.075417 9.969531 13.536885 7.481676 8.752939 29 C 6.288619 9.394516 12.299018 6.073826 7.810055 30 C 6.759917 10.285962 13.479706 7.274401 8.785845 31 C 8.189584 11.680391 14.744762 8.502309 10.023454 32 H 2.768089 2.316797 6.059555 3.303714 4.109879 33 H 3.303262 3.875316 7.429890 2.593601 2.073556 34 H 3.425813 2.293770 6.335596 3.354190 2.060067 35 H 4.374985 4.935967 6.943423 2.529549 5.196475 36 H 4.777842 3.899224 5.455715 3.105241 5.179871 37 H 3.805802 4.584668 7.068602 3.845618 5.941383 38 H 5.231372 4.596518 6.384006 0.976366 2.453697 39 H 6.480153 4.487339 4.492245 2.334599 3.853241 40 H 6.917696 2.572311 2.608058 5.835106 5.204451 41 H 8.358354 5.187634 2.592142 4.761351 5.443705 42 H 5.873984 3.458939 6.128671 4.887039 2.129103 43 H 2.451760 6.798004 11.101698 6.189703 6.711954 44 H 8.038662 6.370201 7.081567 4.623094 3.132429 45 H 4.431662 8.670016 12.663546 7.059717 7.998881 46 H 4.902655 7.415481 10.157925 3.971906 5.994244 47 H 6.773741 10.826278 14.527840 8.521390 9.664534 48 H 7.110974 9.871244 12.421386 6.223727 8.103173 6 7 8 9 10 6 N 0.000000 7 N 5.092798 0.000000 8 N 6.947357 2.248850 0.000000 9 N 7.609942 10.677330 12.640507 0.000000 10 C 3.224405 2.979955 4.501489 10.371308 0.000000 11 C 2.493743 4.459119 5.941643 10.045798 1.559415 12 C 3.567176 2.435973 3.608251 10.402264 1.545836 13 C 4.668111 3.413306 4.408345 11.816780 1.534860 14 C 3.027564 5.387064 7.028934 10.103496 2.553080 15 C 1.294952 4.904484 6.495780 8.865728 2.559013 16 C 5.507743 4.296281 4.682145 12.906999 2.568366 17 C 5.502250 3.689679 4.725735 12.220651 2.550306 18 C 1.380452 6.005959 7.749651 6.860079 4.440997 19 C 6.838075 5.213437 5.228766 14.206743 3.858430 20 C 6.834730 4.711271 5.264348 13.576496 3.841766 21 C 6.039083 2.196589 1.321891 12.230347 3.607635 22 C 2.310585 6.500108 7.950064 7.762252 4.818376 23 C 7.385900 5.359192 5.477476 14.486339 4.323813 24 C 2.459391 6.714377 8.588825 5.385790 5.549363 25 C 6.395995 1.319596 1.353662 11.703024 4.130757 26 C 3.742813 7.904738 9.667911 4.826501 6.837663 27 C 2.835917 6.494951 8.550079 4.827391 5.602251 28 C 4.877519 8.756273 10.584999 3.505990 7.934182 29 C 4.219148 7.502767 9.571025 3.506181 6.893539 30 C 5.071034 8.579348 10.543365 2.591206 7.961446 31 C 6.470613 9.710796 11.679285 1.157538 9.282702 32 H 3.325112 4.971741 6.097886 10.933644 2.140170 33 H 2.950234 2.743316 4.156535 9.425292 2.159901 34 H 4.045826 3.307264 3.916539 11.082253 2.190288 35 H 2.800585 5.295480 7.176643 9.322645 2.831245 36 H 4.064080 5.511411 6.988987 11.067408 2.770709 37 H 3.260908 6.391266 7.986213 10.149550 3.500267 38 H 3.788547 1.935954 4.069315 9.704085 1.941894 39 H 5.285577 3.540531 4.962002 11.529691 2.717364 40 H 7.564322 6.048591 5.781742 15.039745 4.718456 41 H 7.582441 5.286689 5.850206 13.996842 4.713634 42 H 6.385879 3.226015 2.150010 12.829039 4.017279 43 H 3.353015 7.361593 8.693580 7.728039 5.837701 44 H 7.104497 2.100459 2.150025 11.871793 4.965320 45 H 4.101520 8.327152 9.935292 5.627861 7.130918 46 H 2.456965 5.735070 7.876629 5.644945 4.816518 47 H 5.842077 9.712456 11.465371 3.488540 8.914283 48 H 4.847944 7.624410 9.754141 3.488612 7.216048 11 12 13 14 15 11 C 0.000000 12 C 2.545896 0.000000 13 C 2.526341 2.529182 0.000000 14 C 1.531731 3.905329 3.075452 0.000000 15 C 1.508265 2.909175 3.877507 2.488882 0.000000 16 C 3.150241 3.095541 1.392035 3.819138 4.481890 17 C 3.573490 3.636883 1.393720 3.639048 4.926028 18 C 3.677208 4.446367 5.912776 4.281850 2.220160 19 C 4.428802 4.394691 2.447028 4.839255 5.817456 20 C 4.743358 4.797840 2.435593 4.691537 6.173916 21 C 4.908019 2.534320 3.631901 6.129726 5.436811 22 C 3.915897 4.590649 6.199532 4.753192 2.436929 23 C 5.063168 5.076131 2.788971 5.180976 6.522284 24 C 4.944586 5.563430 7.048904 5.338014 3.586621 25 C 5.647035 3.482832 4.228120 6.576254 6.158394 26 C 6.168940 6.708705 8.343138 6.600353 4.727281 27 C 5.224696 5.795384 7.056672 5.394883 4.123215 28 C 7.359940 7.830518 9.444652 7.677815 5.974175 29 C 6.585426 7.061042 8.325151 6.665117 5.507035 30 C 7.541989 7.987357 9.440002 7.708887 6.303192 31 C 8.921094 9.311820 10.742759 9.020265 7.718610 32 H 1.092484 2.819168 2.632170 2.149086 2.107877 33 H 2.800973 1.090872 3.464787 4.150694 2.584326 34 H 2.763896 1.088452 2.829949 4.235217 3.123397 35 H 2.166018 4.184451 3.546400 1.089644 2.747352 36 H 2.173306 4.243559 2.706508 1.091603 3.444153 37 H 2.164104 4.701994 4.015708 1.092071 2.717418 38 H 3.226235 2.421206 2.732045 3.781167 3.762454 39 H 3.769859 3.874241 2.128714 3.657516 4.962096 40 H 5.135222 5.076792 3.422194 5.611537 6.451707 41 H 5.629801 5.706413 3.420764 5.401667 7.035716 42 H 5.099599 2.872513 3.946660 6.409525 5.617420 43 H 4.949767 5.470142 7.201599 5.792197 3.495956 44 H 6.494990 4.466413 5.023617 7.291544 6.998124 45 H 6.351733 6.894140 8.611614 6.896733 4.853938 46 H 4.574422 5.184460 6.208495 4.646955 3.717354 47 H 8.297565 8.737765 10.429310 8.647216 6.869129 48 H 7.048615 7.483062 8.570691 7.000430 6.137488 16 17 18 19 20 16 C 0.000000 17 C 2.366984 0.000000 18 C 6.634852 6.828742 0.000000 19 C 1.381797 2.781480 7.991964 0.000000 20 C 2.750919 1.389760 8.159676 2.421534 0.000000 21 C 3.767983 4.308215 6.817020 4.524577 4.989372 22 C 6.654528 7.304507 1.365239 8.002182 8.564781 23 C 2.360025 2.381981 8.644354 1.383868 1.382789 24 C 7.910404 7.809543 1.474470 9.260849 9.176062 25 C 4.889673 4.330283 7.260853 5.556418 5.055666 26 C 9.121551 9.166026 2.508577 10.484650 10.528124 27 C 8.105191 7.587523 2.483198 9.409087 8.959693 28 C 10.315213 10.159527 3.777416 11.671912 11.535731 29 C 9.424822 8.755264 3.761337 10.712205 10.117970 30 C 10.454715 9.979268 4.268901 11.778877 11.353428 31 C 11.804172 11.200705 5.702550 13.114425 12.565944 32 H 2.729690 3.852393 4.308169 3.955219 4.813361 33 H 4.130227 4.489027 3.626149 5.458485 5.740679 34 H 2.886475 4.121221 4.778968 4.157543 5.109824 35 H 4.552481 3.853729 4.097873 5.574190 5.003774 36 H 3.362295 3.016263 5.347859 4.145614 3.856864 37 H 4.532643 4.639449 4.297712 5.494491 5.582302 38 H 4.018036 2.896964 4.945235 5.072731 4.216229 39 H 3.347222 1.082497 6.631651 3.863928 2.145396 40 H 2.150120 3.863779 8.636473 1.082357 3.407021 41 H 3.833886 2.163802 8.934352 3.395321 1.083080 42 H 3.708684 4.807661 7.082401 4.393530 5.369588 43 H 7.574036 8.343629 2.209220 8.910049 9.590338 44 H 5.773472 4.877556 7.971718 6.335861 5.508394 45 H 9.245238 9.556627 2.737867 10.608857 10.891352 46 H 7.341531 6.626812 2.670668 8.602314 7.989047 47 H 11.246831 11.189626 4.651140 12.611406 12.563938 48 H 9.761693 8.835082 4.628202 10.996138 10.166548 21 22 23 24 25 21 C 0.000000 22 C 6.881034 0.000000 23 C 5.060742 8.843329 0.000000 24 C 7.801467 2.535963 9.801050 0.000000 25 C 2.091267 7.685934 5.602987 7.944825 0.000000 26 C 8.864636 3.023129 11.099484 1.399492 9.085790 27 C 7.930032 3.767711 9.759766 1.398688 7.713871 28 C 9.891468 4.404276 12.203915 2.419839 9.899795 29 C 9.060523 4.948464 10.994149 2.420036 8.652639 30 C 9.983000 5.207574 12.159613 2.794585 9.705460 31 C 11.208172 6.617550 13.434950 4.228252 10.779572 32 H 4.949014 4.214943 4.827025 5.691131 6.038335 33 H 3.194428 3.840029 6.117767 4.644248 3.874814 34 H 2.645658 4.610955 5.095766 6.039300 4.138955 35 H 6.408524 4.863236 5.733716 4.903261 6.528654 36 H 6.159764 5.777721 4.326806 6.400721 6.582536 37 H 7.009164 4.625950 5.934625 5.363425 7.594032 38 H 3.694436 5.686782 5.117085 5.629016 3.156088 39 H 4.693117 7.296942 3.367165 7.442763 4.273827 40 H 5.033492 8.495947 2.160039 9.969793 6.303488 41 H 5.772961 9.441247 2.140329 9.855380 5.520659 42 H 1.080598 6.939870 5.166188 8.182652 3.150143 43 H 7.619145 1.079315 9.814256 2.940361 8.494568 44 H 3.135842 8.510148 6.189040 8.515539 1.080728 45 H 9.039151 2.726381 11.340752 2.160049 9.488364 46 H 7.304323 4.031813 8.855504 2.142830 6.974635 47 H 10.756524 5.063868 13.193575 3.402038 10.827564 48 H 9.366008 5.888904 11.146982 3.402499 8.725512 26 27 28 29 30 26 C 0.000000 27 C 2.409240 0.000000 28 C 1.383300 2.783482 0.000000 29 C 2.783650 1.384273 2.421252 0.000000 30 C 2.406330 2.406173 1.398589 1.397515 0.000000 31 C 3.717021 3.717530 2.452656 2.452403 1.433668 32 H 6.805510 6.143393 8.072647 7.520910 8.388522 33 H 5.739080 4.924631 6.831937 6.161488 7.016667 34 H 7.076210 6.477980 8.289115 7.783356 8.604416 35 H 6.226163 4.708319 7.169504 5.892983 7.029454 36 H 7.681160 6.380750 8.742477 7.619807 8.718710 37 H 6.502899 5.575919 7.605001 6.825542 7.748613 38 H 6.962150 5.261475 7.810935 6.335075 7.540739 39 H 8.829210 7.041636 9.715012 8.116873 9.400976 40 H 11.134062 10.227104 12.370277 11.557553 12.567548 41 H 11.232446 9.510642 12.168326 10.592067 11.879912 42 H 9.174917 8.475147 10.281977 9.660991 10.506077 43 H 2.912532 4.307750 4.245500 5.306254 5.283123 44 H 9.657019 8.133880 10.360010 8.951085 10.038910 45 H 1.083731 3.397361 2.129270 3.867284 3.382538 46 H 3.386722 1.082559 3.865979 2.144619 3.390945 47 H 2.144422 3.867210 1.083737 3.403078 2.155337 48 H 3.867498 2.145884 3.403090 1.083854 2.154038 31 32 33 34 35 31 C 0.000000 32 H 9.793672 0.000000 33 H 8.335854 3.262999 0.000000 34 H 9.968287 2.609205 1.777037 0.000000 35 H 8.276417 3.056708 4.259209 4.741732 0.000000 36 H 10.003312 2.497793 4.719754 4.532603 1.773548 37 H 9.063951 2.474040 4.856670 4.875680 1.772142 38 H 8.708862 4.038500 2.607117 3.470220 3.481292 39 H 10.553171 4.316412 4.531728 4.583943 3.554651 40 H 13.930008 4.477518 6.133218 4.635313 6.441687 41 H 13.029949 5.793629 6.595761 6.110295 5.569061 42 H 11.777596 4.913438 3.573958 2.544901 6.843892 43 H 6.622171 5.148473 4.681596 5.394940 5.917743 44 H 11.015519 6.969263 4.771883 5.191088 7.125738 45 H 4.579977 6.833613 5.946674 7.099601 6.682382 46 H 4.594242 5.578860 4.429700 5.967431 3.863250 47 H 2.673883 8.948315 7.722517 9.130464 8.184231 48 H 2.673256 8.050293 6.645329 8.302071 6.115312 36 37 38 39 40 36 H 0.000000 37 H 1.769762 0.000000 38 H 3.982691 4.815983 0.000000 39 H 3.171760 4.714001 2.410874 0.000000 40 H 4.946911 6.136632 6.050336 4.946195 0.000000 41 H 4.527120 6.291481 4.765765 2.496859 4.293137 42 H 6.429958 7.186647 4.525023 5.366443 4.683201 43 H 6.811900 5.585031 6.682175 8.357138 9.335647 44 H 7.265088 8.340823 3.679403 4.655891 7.117858 45 H 7.982870 6.702494 7.490882 9.331754 11.168858 46 H 5.559938 4.977487 4.342555 6.023956 9.473664 47 H 9.723368 8.511902 8.843217 10.771929 13.271374 48 H 7.871016 7.246193 6.413523 8.089977 11.900009 41 42 43 44 45 41 H 0.000000 42 H 6.242105 0.000000 43 H 10.485696 7.604715 0.000000 44 H 5.783606 4.165906 9.321280 0.000000 45 H 11.666248 9.225908 2.252762 10.142321 0.000000 46 H 8.493798 7.917128 4.778962 7.367993 4.288882 47 H 13.218103 11.098390 4.694650 11.295804 2.451928 48 H 10.537384 10.058072 6.326597 8.903104 4.951110 46 47 48 46 H 0.000000 47 H 4.949712 0.000000 48 H 2.476944 4.297931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747245 0.0626815 0.0595636 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.9800361078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000090 0.000236 -0.000304 Rot= 1.000000 -0.000025 -0.000004 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1639 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2504 992. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776197 A.U. after 8 cycles NFock= 8 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 0.000037937 -0.000032366 0.000106806 2 9 0.000009791 0.000006717 0.000022192 3 9 0.000058595 0.000007758 0.000006211 4 8 -0.000036508 -0.000032014 0.000014205 5 7 0.000026330 -0.000097228 -0.000090139 6 7 -0.000061902 -0.000006052 -0.000033857 7 7 -0.000048939 -0.000014641 0.000041885 8 7 -0.000061331 0.000006683 0.000041032 9 7 0.000063706 0.000018986 -0.000037138 10 6 0.000047051 0.000094970 -0.000109556 11 6 -0.000007677 -0.000058481 0.000065670 12 6 0.000004448 0.000008920 0.000074481 13 6 -0.000003839 -0.000041994 0.000126283 14 6 -0.000001466 -0.000001063 -0.000007766 15 6 0.000013677 0.000036890 -0.000111009 16 6 -0.000015582 0.000019090 -0.000088656 17 6 -0.000056289 -0.000003885 -0.000060028 18 6 0.000042851 -0.000016610 0.000050251 19 6 0.000056359 -0.000004054 0.000039010 20 6 0.000076358 0.000028458 -0.000008932 21 6 -0.000022209 0.000091146 0.000047468 22 6 -0.000024981 0.000003281 -0.000044834 23 6 -0.000116567 -0.000016210 -0.000006956 24 6 -0.000015249 0.000003014 0.000018495 25 6 0.000067970 0.000016378 -0.000007464 26 6 0.000002820 -0.000018638 0.000048505 27 6 0.000029764 0.000017413 -0.000063737 28 6 0.000057588 -0.000005434 0.000033951 29 6 -0.000043587 0.000009308 -0.000046504 30 6 0.000005712 0.000003647 -0.000018540 31 6 -0.000104538 -0.000026091 0.000064132 32 1 -0.000001709 0.000028582 -0.000026823 33 1 -0.000001842 -0.000008184 0.000013232 34 1 -0.000000694 0.000001560 -0.000008366 35 1 0.000006567 -0.000001374 -0.000015974 36 1 0.000014391 0.000001766 0.000006029 37 1 -0.000005364 0.000012271 -0.000000366 38 1 0.000012778 -0.000004133 0.000000766 39 1 -0.000009065 0.000002827 0.000001344 40 1 -0.000007155 -0.000002257 0.000002175 41 1 -0.000009456 0.000003709 -0.000009313 42 1 0.000012884 -0.000032944 -0.000020597 43 1 -0.000001753 -0.000008701 0.000003129 44 1 0.000000500 -0.000005481 0.000006896 45 1 0.000008070 0.000012326 -0.000024274 46 1 0.000015261 0.000004657 0.000006031 47 1 -0.000007876 -0.000005037 0.000001997 48 1 -0.000005828 0.000002511 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126283 RMS 0.000040073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096442 RMS 0.000019185 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= -1.56D-06 DEPred=-1.50D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-03 DXNew= 3.0376D-01 2.6815D-02 Trust test= 1.04D+00 RLast= 8.94D-03 DXMaxT set to 1.81D-01 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00256 0.00337 0.00391 0.00667 0.00693 Eigenvalues --- 0.01011 0.01102 0.01267 0.01510 0.01527 Eigenvalues --- 0.01637 0.01702 0.01782 0.01808 0.02017 Eigenvalues --- 0.02118 0.02124 0.02174 0.02180 0.02198 Eigenvalues --- 0.02211 0.02211 0.02218 0.02230 0.02237 Eigenvalues --- 0.02242 0.02266 0.02271 0.02304 0.02307 Eigenvalues --- 0.02317 0.02422 0.02520 0.02528 0.02609 Eigenvalues --- 0.02947 0.03202 0.03851 0.04792 0.04916 Eigenvalues --- 0.05307 0.05566 0.05591 0.05678 0.05854 Eigenvalues --- 0.06648 0.07568 0.08607 0.09349 0.12811 Eigenvalues --- 0.14848 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16021 0.16067 0.16072 0.16145 0.17048 Eigenvalues --- 0.17437 0.18841 0.19348 0.21983 0.22344 Eigenvalues --- 0.22694 0.23173 0.23351 0.23662 0.24110 Eigenvalues --- 0.24214 0.24484 0.24773 0.24922 0.25000 Eigenvalues --- 0.25002 0.25102 0.25163 0.25861 0.26123 Eigenvalues --- 0.27103 0.27737 0.28998 0.29502 0.30090 Eigenvalues --- 0.30842 0.31641 0.32819 0.33581 0.34557 Eigenvalues --- 0.34634 0.34688 0.34766 0.34969 0.35248 Eigenvalues --- 0.35339 0.35516 0.35520 0.35536 0.35628 Eigenvalues --- 0.35669 0.35709 0.35781 0.35916 0.36117 Eigenvalues --- 0.36218 0.39809 0.40566 0.42152 0.42722 Eigenvalues --- 0.43246 0.43546 0.44578 0.46062 0.46674 Eigenvalues --- 0.47053 0.47127 0.47682 0.47963 0.48063 Eigenvalues --- 0.48260 0.48540 0.49250 0.50225 0.52189 Eigenvalues --- 0.52766 0.53321 0.55364 0.56156 0.60856 Eigenvalues --- 0.63062 0.66029 1.30093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.75486933D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25724 -0.12699 0.16972 -0.19977 -0.13914 RFO-DIIS coefs: -0.02866 0.05208 0.00227 0.01325 Iteration 1 RMS(Cart)= 0.00214977 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29973 0.00010 -0.00007 0.00031 0.00024 3.29997 R2 3.24279 -0.00002 0.00013 -0.00014 -0.00001 3.24278 R3 2.55889 0.00002 0.00003 0.00001 0.00005 2.55894 R4 2.53716 -0.00006 -0.00008 -0.00005 -0.00013 2.53703 R5 2.66327 -0.00003 0.00000 -0.00009 -0.00009 2.66318 R6 1.84506 -0.00001 0.00005 -0.00003 0.00001 1.84508 R7 2.55812 -0.00005 0.00013 -0.00021 -0.00008 2.55804 R8 2.74539 -0.00001 0.00007 -0.00007 -0.00000 2.74539 R9 2.53172 0.00006 -0.00003 0.00014 0.00011 2.53183 R10 2.44710 -0.00002 -0.00005 0.00002 -0.00003 2.44707 R11 2.60868 0.00006 -0.00003 0.00010 0.00007 2.60875 R12 2.49367 -0.00000 -0.00001 0.00001 -0.00000 2.49367 R13 2.49801 0.00000 0.00000 -0.00004 -0.00004 2.49798 R14 2.55805 0.00005 -0.00007 0.00012 0.00005 2.55810 R15 2.18743 0.00008 -0.00003 0.00007 0.00004 2.18747 R16 2.94687 0.00003 0.00027 -0.00009 0.00018 2.94705 R17 2.92121 0.00003 0.00006 0.00001 0.00007 2.92128 R18 2.90046 0.00001 0.00002 0.00008 0.00010 2.90056 R19 2.89455 0.00000 0.00004 -0.00002 0.00003 2.89458 R20 2.85021 0.00000 0.00006 -0.00004 0.00002 2.85022 R21 2.06450 -0.00003 0.00001 -0.00007 -0.00006 2.06443 R22 2.06145 -0.00000 0.00000 0.00001 0.00001 2.06146 R23 2.05688 -0.00001 0.00004 -0.00007 -0.00003 2.05685 R24 2.63057 -0.00005 0.00004 -0.00009 -0.00005 2.63051 R25 2.63375 0.00006 -0.00005 0.00014 0.00009 2.63384 R26 2.05913 0.00001 -0.00006 0.00007 0.00001 2.05914 R27 2.06283 -0.00002 0.00002 -0.00007 -0.00005 2.06278 R28 2.06372 -0.00001 0.00000 -0.00003 -0.00003 2.06368 R29 2.61122 -0.00003 -0.00004 -0.00004 -0.00008 2.61114 R30 2.62627 -0.00004 0.00003 -0.00008 -0.00005 2.62622 R31 2.04562 -0.00001 0.00001 -0.00002 -0.00001 2.04561 R32 2.57993 -0.00002 -0.00001 -0.00002 -0.00003 2.57990 R33 2.78634 0.00001 0.00005 0.00000 0.00006 2.78640 R34 2.61513 0.00003 0.00005 0.00004 0.00009 2.61522 R35 2.04536 0.00001 0.00000 0.00002 0.00002 2.04538 R36 2.61309 0.00004 -0.00003 0.00008 0.00005 2.61315 R37 2.04672 0.00001 0.00000 0.00003 0.00004 2.04676 R38 2.04203 -0.00002 0.00004 -0.00007 -0.00003 2.04200 R39 2.03961 0.00000 0.00001 -0.00000 0.00001 2.03962 R40 2.64466 0.00003 -0.00004 0.00010 0.00006 2.64471 R41 2.64314 0.00006 0.00004 0.00009 0.00013 2.64327 R42 2.04228 -0.00000 0.00003 -0.00004 -0.00001 2.04227 R43 2.61406 0.00000 -0.00006 0.00004 -0.00002 2.61403 R44 2.04795 -0.00003 0.00005 -0.00010 -0.00005 2.04791 R45 2.61590 -0.00004 -0.00001 -0.00007 -0.00008 2.61581 R46 2.04574 -0.00002 -0.00001 -0.00004 -0.00005 2.04569 R47 2.64295 0.00003 0.00003 0.00006 0.00009 2.64304 R48 2.04797 -0.00000 0.00002 -0.00002 -0.00000 2.04797 R49 2.64092 0.00003 -0.00003 0.00008 0.00005 2.64097 R50 2.04819 0.00000 0.00003 -0.00001 0.00002 2.04820 R51 2.70924 -0.00005 0.00003 -0.00013 -0.00011 2.70913 A1 1.56160 -0.00002 0.00007 -0.00013 -0.00006 1.56154 A2 1.87770 0.00002 0.00002 -0.00007 -0.00005 1.87765 A3 2.10151 0.00004 0.00021 0.00001 0.00022 2.10173 A4 1.90729 -0.00002 -0.00010 0.00004 -0.00006 1.90723 A5 2.27401 -0.00002 -0.00007 -0.00003 -0.00010 2.27390 A6 1.95696 -0.00001 0.00014 -0.00014 -0.00000 1.95696 A7 1.79633 0.00002 0.00031 -0.00026 0.00004 1.79638 A8 1.79441 -0.00004 0.00043 -0.00050 -0.00006 1.79434 A9 1.87232 -0.00001 0.00007 -0.00006 0.00001 1.87232 A10 1.90297 0.00005 0.00005 0.00032 0.00037 1.90335 A11 1.92881 -0.00001 0.00004 0.00011 0.00015 1.92897 A12 1.92235 -0.00004 0.00019 -0.00045 -0.00026 1.92208 A13 1.91045 0.00001 -0.00018 -0.00002 -0.00021 1.91024 A14 1.92623 -0.00001 -0.00015 0.00009 -0.00006 1.92617 A15 1.94366 0.00002 -0.00011 0.00013 0.00002 1.94368 A16 1.97312 0.00001 0.00016 -0.00016 0.00001 1.97313 A17 1.85489 -0.00002 0.00006 -0.00022 -0.00016 1.85474 A18 1.91829 -0.00002 0.00011 -0.00019 -0.00008 1.91821 A19 1.89901 0.00001 -0.00006 0.00015 0.00010 1.89911 A20 1.87107 0.00002 -0.00017 0.00030 0.00012 1.87120 A21 1.94788 0.00003 0.00022 -0.00009 0.00013 1.94802 A22 1.89144 -0.00000 0.00005 0.00009 0.00014 1.89159 A23 1.87541 -0.00001 -0.00014 -0.00005 -0.00019 1.87522 A24 1.89851 -0.00000 -0.00000 0.00008 0.00008 1.89858 A25 1.94275 -0.00001 -0.00019 0.00005 -0.00015 1.94261 A26 1.90686 0.00000 0.00006 -0.00008 -0.00002 1.90685 A27 2.13997 0.00001 -0.00011 0.00015 0.00003 2.14000 A28 2.11248 0.00001 0.00007 -0.00005 0.00002 2.11250 A29 2.03073 -0.00001 0.00004 -0.00009 -0.00005 2.03068 A30 1.92510 0.00002 -0.00017 0.00023 0.00006 1.92516 A31 1.93317 -0.00000 -0.00001 -0.00000 -0.00002 1.93315 A32 1.91996 -0.00001 0.00006 -0.00015 -0.00009 1.91987 A33 1.89888 -0.00000 0.00003 0.00000 0.00003 1.89891 A34 1.89607 -0.00000 0.00008 -0.00005 0.00003 1.89610 A35 1.88984 0.00000 0.00002 -0.00004 -0.00002 1.88983 A36 1.98294 0.00000 -0.00010 0.00010 -0.00000 1.98294 A37 2.10993 0.00000 0.00011 -0.00006 0.00005 2.10998 A38 2.18995 -0.00000 -0.00001 -0.00004 -0.00005 2.18990 A39 2.07796 -0.00002 -0.00001 -0.00001 -0.00003 2.07794 A40 2.04427 -0.00001 0.00006 -0.00008 -0.00003 2.04425 A41 2.16095 0.00003 -0.00004 0.00009 0.00005 2.16100 A42 2.13094 0.00000 -0.00002 0.00005 0.00003 2.13097 A43 2.05971 0.00000 -0.00009 0.00007 -0.00002 2.05969 A44 2.09251 -0.00001 0.00011 -0.00012 -0.00001 2.09250 A45 2.00020 0.00000 -0.00002 0.00001 -0.00001 2.00019 A46 2.07562 0.00001 0.00003 0.00004 0.00007 2.07569 A47 2.20735 -0.00002 -0.00001 -0.00005 -0.00006 2.20729 A48 2.04468 0.00000 0.00002 0.00000 0.00002 2.04470 A49 2.11246 0.00000 0.00003 0.00001 0.00004 2.11251 A50 2.12604 -0.00001 -0.00006 -0.00001 -0.00007 2.12598 A51 2.06713 -0.00000 0.00001 -0.00000 0.00001 2.06714 A52 2.12236 0.00001 0.00003 0.00001 0.00004 2.12240 A53 2.09369 -0.00000 -0.00004 -0.00000 -0.00005 2.09364 A54 1.92768 0.00002 -0.00020 0.00026 0.00006 1.92774 A55 2.14411 -0.00004 0.00012 -0.00030 -0.00018 2.14393 A56 2.21138 0.00002 0.00008 0.00004 0.00012 2.21150 A57 1.92305 0.00003 -0.00009 0.00016 0.00008 1.92312 A58 2.10986 -0.00002 0.00013 -0.00018 -0.00005 2.10981 A59 2.25026 -0.00001 -0.00004 0.00002 -0.00003 2.25023 A60 2.06820 0.00002 -0.00002 0.00007 0.00004 2.06824 A61 2.08306 0.00000 0.00004 -0.00002 0.00002 2.08308 A62 2.13193 -0.00002 -0.00002 -0.00005 -0.00007 2.13186 A63 2.12170 -0.00002 -0.00004 -0.00005 -0.00009 2.12161 A64 2.08701 0.00001 0.00002 0.00002 0.00004 2.08705 A65 2.07447 0.00001 0.00002 0.00003 0.00005 2.07453 A66 1.99904 0.00001 -0.00045 0.00047 0.00002 1.99906 A67 2.12565 -0.00001 0.00020 -0.00025 -0.00006 2.12560 A68 2.15849 -0.00000 0.00025 -0.00021 0.00004 2.15853 A69 2.10865 -0.00001 -0.00001 -0.00002 -0.00003 2.10862 A70 2.10053 0.00001 -0.00002 0.00008 0.00006 2.10059 A71 2.07398 -0.00000 0.00003 -0.00006 -0.00003 2.07394 A72 2.10873 0.00001 -0.00005 0.00005 -0.00000 2.10873 A73 2.07517 0.00000 -0.00005 0.00004 -0.00001 2.07516 A74 2.09929 -0.00001 0.00010 -0.00009 0.00001 2.09930 A75 2.09028 -0.00002 0.00004 -0.00011 -0.00007 2.09021 A76 2.09880 0.00000 0.00003 -0.00002 0.00001 2.09880 A77 2.09411 0.00002 -0.00007 0.00014 0.00007 2.09417 A78 2.09018 -0.00003 0.00006 -0.00014 -0.00008 2.09010 A79 2.09960 0.00001 -0.00001 0.00002 0.00002 2.09962 A80 2.09340 0.00002 -0.00006 0.00012 0.00007 2.09346 A81 2.09404 0.00004 -0.00006 0.00019 0.00013 2.09418 A82 2.09409 -0.00003 0.00000 -0.00010 -0.00010 2.09400 A83 2.09505 -0.00001 0.00006 -0.00010 -0.00004 2.09501 A84 3.14139 0.00001 0.00097 -0.00071 0.00026 3.14165 A85 3.14099 0.00001 0.00004 0.00058 0.00062 3.14161 D1 0.00651 0.00000 0.00006 0.00020 0.00026 0.00677 D2 3.12077 -0.00000 -0.00008 0.00001 -0.00007 3.12070 D3 -0.00438 -0.00000 0.00008 -0.00032 -0.00024 -0.00462 D4 3.13116 0.00000 0.00021 -0.00011 0.00010 3.13126 D5 -2.81721 0.00001 -0.00157 0.00071 -0.00086 -2.81807 D6 -0.73575 -0.00001 -0.00127 0.00031 -0.00097 -0.73671 D7 1.38437 0.00001 -0.00141 0.00071 -0.00070 1.38367 D8 3.11462 0.00002 0.00109 0.00088 0.00197 3.11659 D9 -0.00049 0.00001 -0.00019 0.00033 0.00014 -0.00034 D10 -0.97713 -0.00002 0.00125 -0.00059 0.00066 -0.97647 D11 1.11302 -0.00000 0.00142 -0.00048 0.00093 1.11395 D12 -3.11158 -0.00001 0.00144 -0.00056 0.00089 -3.11070 D13 2.13168 0.00000 0.00283 0.00009 0.00292 2.13461 D14 -2.06135 0.00002 0.00300 0.00019 0.00319 -2.05816 D15 -0.00277 0.00001 0.00303 0.00012 0.00315 0.00038 D16 -0.00415 0.00000 0.00023 0.00004 0.00027 -0.00388 D17 -3.13960 -0.00001 0.00002 -0.00029 -0.00026 -3.13987 D18 -3.11580 -0.00002 -0.00123 -0.00058 -0.00180 -3.11760 D19 0.03194 -0.00003 -0.00143 -0.00090 -0.00233 0.02961 D20 -0.00668 -0.00000 -0.00019 -0.00002 -0.00020 -0.00688 D21 -3.11947 0.00000 -0.00004 0.00018 0.00014 -3.11933 D22 0.00323 0.00000 0.00026 -0.00024 0.00001 0.00325 D23 -3.13367 0.00000 -0.00002 0.00002 0.00001 -3.13366 D24 0.00501 -0.00002 0.00009 -0.00061 -0.00052 0.00449 D25 -3.14006 0.00000 0.00015 0.00008 0.00023 -3.13982 D26 0.00671 -0.00001 -0.00016 -0.00039 -0.00054 0.00616 D27 -3.14132 -0.00000 0.00006 -0.00004 0.00001 -3.14131 D28 -0.00743 0.00002 0.00004 0.00064 0.00067 -0.00675 D29 3.13772 -0.00000 -0.00002 -0.00007 -0.00009 3.13763 D30 -0.91555 0.00002 -0.00085 0.00008 -0.00077 -0.91632 D31 1.25429 0.00000 -0.00067 -0.00019 -0.00085 1.25343 D32 -2.98109 0.00001 -0.00075 -0.00005 -0.00080 -2.98189 D33 -2.98452 -0.00002 -0.00106 -0.00002 -0.00107 -2.98560 D34 -0.81469 -0.00003 -0.00087 -0.00029 -0.00116 -0.81585 D35 1.23312 -0.00002 -0.00096 -0.00014 -0.00111 1.23202 D36 1.17781 0.00001 -0.00087 0.00017 -0.00070 1.17711 D37 -2.93554 -0.00000 -0.00069 -0.00010 -0.00079 -2.93632 D38 -0.88773 0.00001 -0.00077 0.00004 -0.00073 -0.88846 D39 1.16645 0.00001 -0.00009 0.00019 0.00010 1.16655 D40 -0.91953 -0.00000 -0.00029 0.00008 -0.00021 -0.91974 D41 -3.02145 0.00001 -0.00025 0.00010 -0.00015 -3.02160 D42 -3.06666 0.00001 0.00013 0.00004 0.00018 -3.06648 D43 1.13055 -0.00000 -0.00007 -0.00007 -0.00014 1.13041 D44 -0.97138 0.00001 -0.00002 -0.00005 -0.00007 -0.97145 D45 -0.95523 -0.00000 -0.00007 -0.00022 -0.00029 -0.95552 D46 -3.04121 -0.00002 -0.00027 -0.00033 -0.00060 -3.04182 D47 1.14005 -0.00001 -0.00023 -0.00031 -0.00054 1.13951 D48 -3.09719 -0.00001 0.00077 -0.00036 0.00041 -3.09678 D49 0.04861 -0.00001 0.00063 -0.00012 0.00050 0.04912 D50 1.12761 -0.00000 0.00077 -0.00034 0.00044 1.12805 D51 -2.00977 -0.00001 0.00063 -0.00010 0.00053 -2.00924 D52 -0.99089 0.00004 0.00076 0.00018 0.00094 -0.98995 D53 2.15491 0.00004 0.00062 0.00041 0.00103 2.15594 D54 1.12599 0.00001 0.00068 -0.00033 0.00035 1.12635 D55 -0.97728 -0.00000 0.00077 -0.00048 0.00029 -0.97699 D56 -3.06593 0.00001 0.00071 -0.00033 0.00038 -3.06555 D57 -1.07443 0.00000 0.00047 -0.00008 0.00039 -1.07405 D58 3.10548 -0.00000 0.00055 -0.00023 0.00032 3.10580 D59 1.01683 0.00000 0.00050 -0.00009 0.00041 1.01724 D60 -3.11835 -0.00000 0.00065 -0.00042 0.00023 -3.11812 D61 1.06156 -0.00001 0.00074 -0.00057 0.00016 1.06173 D62 -1.02708 -0.00000 0.00068 -0.00043 0.00025 -1.02683 D63 1.94300 -0.00000 -0.00046 0.00019 -0.00027 1.94273 D64 -1.22934 -0.00001 -0.00062 -0.00002 -0.00064 -1.22998 D65 -2.15656 0.00001 -0.00040 0.00010 -0.00030 -2.15686 D66 0.95428 -0.00000 -0.00056 -0.00011 -0.00067 0.95361 D67 -0.09528 0.00001 -0.00051 0.00035 -0.00016 -0.09544 D68 3.01556 0.00000 -0.00067 0.00015 -0.00053 3.01503 D69 -0.00109 0.00001 -0.00002 0.00013 0.00011 -0.00098 D70 3.14147 0.00000 -0.00012 0.00024 0.00012 3.14159 D71 3.13648 0.00001 0.00011 -0.00010 0.00002 3.13649 D72 -0.00415 0.00000 0.00001 0.00002 0.00003 -0.00412 D73 3.14115 -0.00000 0.00003 -0.00010 -0.00006 3.14109 D74 0.00778 -0.00000 0.00008 -0.00019 -0.00011 0.00767 D75 0.00352 -0.00000 -0.00010 0.00012 0.00003 0.00354 D76 -3.12986 -0.00000 -0.00005 0.00003 -0.00002 -3.12988 D77 -3.13896 -0.00001 -0.00004 0.00001 -0.00003 -3.13899 D78 0.00273 -0.00000 -0.00006 0.00004 -0.00002 0.00271 D79 0.00168 -0.00000 0.00006 -0.00010 -0.00005 0.00164 D80 -3.13981 -0.00000 0.00004 -0.00007 -0.00003 -3.13984 D81 -0.00055 -0.00000 0.00011 -0.00017 -0.00006 -0.00061 D82 -3.14089 0.00000 0.00000 0.00001 0.00001 -3.14088 D83 3.13268 -0.00000 0.00007 -0.00008 -0.00002 3.13266 D84 -0.00767 0.00000 -0.00004 0.00010 0.00006 -0.00761 D85 0.00172 0.00000 -0.00021 0.00039 0.00018 0.00190 D86 -3.13321 -0.00000 -0.00035 0.00016 -0.00019 -3.13340 D87 3.13820 0.00000 0.00009 0.00010 0.00019 3.13839 D88 0.00328 -0.00000 -0.00005 -0.00013 -0.00018 0.00310 D89 -3.02788 -0.00001 -0.00093 -0.00068 -0.00161 -3.02949 D90 0.11450 -0.00001 -0.00082 -0.00092 -0.00174 0.11276 D91 0.11902 -0.00001 -0.00124 -0.00038 -0.00162 0.11740 D92 -3.02178 -0.00001 -0.00113 -0.00062 -0.00175 -3.02353 D93 -3.14134 -0.00000 0.00010 -0.00017 -0.00007 -3.14141 D94 0.00161 -0.00000 -0.00004 0.00005 0.00001 0.00161 D95 0.00016 -0.00000 0.00011 -0.00020 -0.00008 0.00008 D96 -3.14008 -0.00000 -0.00003 0.00002 -0.00001 -3.14009 D97 3.14081 0.00000 -0.00018 0.00030 0.00012 3.14093 D98 -0.00215 0.00000 -0.00004 0.00009 0.00004 -0.00211 D99 -0.00201 0.00000 -0.00007 0.00012 0.00005 -0.00196 D100 3.13822 0.00000 0.00007 -0.00010 -0.00003 3.13819 D101 -3.13555 -0.00000 0.00004 -0.00022 -0.00018 -3.13573 D102 0.01345 -0.00000 0.00000 -0.00028 -0.00028 0.01317 D103 0.00526 -0.00000 -0.00007 0.00001 -0.00006 0.00520 D104 -3.12892 -0.00000 -0.00011 -0.00005 -0.00016 -3.12908 D105 3.13676 0.00000 -0.00006 0.00022 0.00016 3.13692 D106 -0.00302 0.00000 -0.00006 0.00021 0.00016 -0.00287 D107 -0.00407 0.00000 0.00005 -0.00001 0.00004 -0.00403 D108 3.13934 0.00000 0.00005 -0.00002 0.00003 3.13937 D109 -0.00295 0.00000 0.00005 -0.00001 0.00004 -0.00290 D110 -3.14087 0.00000 -0.00001 0.00001 -0.00000 -3.14088 D111 3.13135 0.00000 0.00009 0.00005 0.00014 3.13149 D112 -0.00657 0.00000 0.00003 0.00006 0.00010 -0.00648 D113 0.00058 -0.00000 -0.00001 0.00000 -0.00001 0.00057 D114 -3.13971 -0.00000 0.00001 -0.00002 -0.00001 -3.13972 D115 3.14033 -0.00000 -0.00001 0.00001 -0.00000 3.14033 D116 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D117 -0.00063 -0.00000 -0.00001 0.00000 -0.00001 -0.00064 D118 -3.14085 0.00000 -0.00008 0.00005 -0.00003 -3.14087 D119 3.13730 0.00000 0.00005 -0.00001 0.00004 3.13734 D120 -0.00291 0.00000 -0.00002 0.00003 0.00002 -0.00289 D121 0.00181 -0.00000 -0.00001 -0.00000 -0.00001 0.00180 D122 -3.14117 -0.00000 0.00006 -0.00005 0.00001 -3.14116 D123 -3.14109 0.00000 -0.00003 0.00002 -0.00000 -3.14109 D124 -0.00087 -0.00000 0.00004 -0.00002 0.00002 -0.00086 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.010425 0.000006 NO RMS Displacement 0.002149 0.000004 NO Predicted change in Energy=-3.744736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750065 -1.735208 2.565689 2 9 0 -3.544678 -1.105700 1.738890 3 9 0 -7.011014 -1.100063 -1.401250 4 8 0 -0.865402 0.262819 -1.274719 5 7 0 -2.120448 2.042657 0.699474 6 7 0 1.542684 -1.025957 0.240466 7 7 0 -1.829602 2.733308 -0.427821 8 7 0 -3.468805 3.763603 0.716292 9 7 0 8.635991 0.981373 -1.648035 10 6 0 -1.555927 -0.220628 -0.145310 11 6 0 -0.890588 -1.571215 0.261272 12 6 0 -1.423843 0.804678 1.004051 13 6 0 -3.034611 -0.459795 -0.480337 14 6 0 -0.808285 -2.533027 -0.928008 15 6 0 0.475931 -1.395246 0.874909 16 6 0 -3.959004 -0.888131 0.468193 17 6 0 -3.520478 -0.259465 -1.771225 18 6 0 2.648916 -0.981556 1.065107 19 6 0 -5.294842 -1.111087 0.194191 20 6 0 -4.854515 -0.469823 -2.099024 21 6 0 -3.099771 2.671499 1.363182 22 6 0 2.405755 -1.333018 2.361712 23 6 0 -5.718208 -0.891943 -1.105025 24 6 0 3.945551 -0.568443 0.497459 25 6 0 -2.665803 3.752691 -0.373451 26 6 0 5.126132 -0.630257 1.246506 27 6 0 4.005375 -0.101848 -0.819825 28 6 0 6.333275 -0.232216 0.700749 29 6 0 5.207962 0.297805 -1.376739 30 6 0 6.379089 0.235109 -0.616706 31 6 0 7.627774 0.647993 -1.187275 32 1 0 -1.534272 -2.011364 1.026380 33 1 0 -0.367253 1.032005 1.152204 34 1 0 -1.840639 0.415363 1.931094 35 1 0 -0.151651 -2.127701 -1.697347 36 1 0 -1.796637 -2.698819 -1.360691 37 1 0 -0.410957 -3.496663 -0.602249 38 1 0 -1.062309 1.215737 -1.355214 39 1 0 -2.822189 0.063070 -2.532904 40 1 0 -5.975387 -1.442833 0.967703 41 1 0 -5.223448 -0.312283 -3.105091 42 1 0 -3.501577 2.307587 2.297943 43 1 0 3.092019 -1.372373 3.193831 44 1 0 -2.691570 4.509627 -1.144387 45 1 0 5.109537 -0.998758 2.265501 46 1 0 3.092877 -0.055756 -1.400425 47 1 0 7.242074 -0.284553 1.288823 48 1 0 5.244304 0.659622 -2.397781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418676 0.000000 3 F 8.739242 4.677178 0.000000 4 O 4.620668 4.258310 6.296190 0.000000 5 N 5.098516 3.608458 6.181211 2.939456 0.000000 6 N 2.556940 5.304045 8.710137 3.123397 4.800585 7 N 5.965184 4.730128 6.518384 2.783924 1.353656 8 N 7.173288 4.976100 6.378595 4.795552 2.186323 9 N 9.344684 12.813892 15.786768 9.535835 11.060655 10 C 3.867954 2.879010 5.666460 1.409294 2.480887 11 C 2.833544 3.073151 6.359684 2.392401 3.842480 12 C 3.689933 2.947452 6.374166 2.407958 1.452797 13 C 5.022820 2.366924 4.131562 2.420472 2.913746 14 C 3.907798 4.078904 6.383666 2.817841 5.030641 15 C 1.746270 4.122572 7.830861 3.028078 4.311744 16 C 5.224209 1.354132 3.585317 3.732667 3.467463 17 C 6.262920 3.610763 3.609340 2.751131 3.655708 18 C 2.534832 6.231372 9.970517 4.401555 5.659185 19 C 6.523375 2.334351 2.343246 4.864694 4.503131 20 C 7.400815 4.104826 2.352568 4.138752 4.649652 21 C 5.973803 3.821823 6.096277 4.213391 1.339786 22 C 1.716005 5.987256 10.143456 5.144978 5.885977 23 C 7.484904 3.585775 1.342539 4.991192 4.981162 24 C 3.981212 7.611395 11.132566 5.193927 6.607192 25 C 7.100966 5.370136 6.594426 4.029011 2.091123 26 C 4.702246 8.697783 12.431478 6.561451 7.743166 27 C 4.972586 8.034802 11.076792 4.905546 6.665799 28 C 6.075296 9.970691 13.536677 7.481209 8.754455 29 C 6.288778 9.396047 12.298700 6.074322 7.814139 30 C 6.759859 10.287262 13.479357 7.274366 8.788725 31 C 8.189461 11.681677 14.744342 8.502356 10.026602 32 H 2.768381 2.317247 6.059584 3.303688 4.109204 33 H 3.302091 3.874276 7.430034 2.594178 2.073662 34 H 3.426283 2.292231 6.335125 3.354339 2.059919 35 H 4.374999 4.936076 6.942231 2.530344 5.197383 36 H 4.778148 3.898857 5.454118 3.105783 5.179838 37 H 3.806117 4.584523 7.067026 3.846095 5.941457 38 H 5.231276 4.596162 6.383741 0.976373 2.454627 39 H 6.480004 4.487342 4.492190 2.334940 3.854798 40 H 6.918869 2.572301 2.608056 5.835208 5.203955 41 H 8.358548 5.187671 2.592116 4.761677 5.445096 42 H 5.873017 3.459035 6.132883 4.888190 2.129039 43 H 2.451727 6.799539 11.102262 6.188940 6.712232 44 H 8.037877 6.369692 7.084646 4.624635 3.132402 45 H 4.431418 8.670882 12.663455 7.058656 7.998458 46 H 4.902998 7.417198 10.157716 3.973068 5.999306 47 H 6.773549 10.827320 14.527631 8.520712 9.665405 48 H 7.111219 9.872923 12.421046 6.224727 8.108350 6 7 8 9 10 6 N 0.000000 7 N 5.094212 0.000000 8 N 6.948476 2.248886 0.000000 9 N 7.609915 10.681144 12.643455 0.000000 10 C 3.224712 2.980008 4.502839 10.371990 0.000000 11 C 2.493703 4.459318 5.942604 10.045738 1.559510 12 C 3.568553 2.436086 3.608312 10.405049 1.545875 13 C 4.668162 3.413315 4.411070 11.817083 1.534911 14 C 3.027152 5.387723 7.030622 10.102662 2.553189 15 C 1.294935 4.904849 6.496139 8.865672 2.559105 16 C 5.508125 4.295581 4.684066 12.907648 2.568410 17 C 5.501820 3.690594 4.730273 12.220253 2.550405 18 C 1.380489 6.007176 7.750143 6.859978 4.441264 19 C 6.838212 5.212884 5.231597 14.207050 3.858453 20 C 6.834227 4.712013 5.269544 13.575829 3.841846 21 C 6.040204 2.196553 1.321872 12.233236 3.608795 22 C 2.310597 6.500366 7.949429 7.762108 4.818454 23 C 7.385721 5.359320 5.481890 14.486104 4.323922 24 C 2.459498 6.716405 8.589947 5.385657 5.549810 25 C 6.397166 1.319594 1.353688 11.706208 4.131723 26 C 3.742965 7.905642 9.667475 4.826472 6.837752 27 C 2.836026 6.499133 8.553639 4.827204 5.603317 28 C 4.877668 8.757886 10.585254 3.506007 7.934448 29 C 4.219237 7.507292 9.574907 3.506030 6.894591 30 C 5.071079 8.582499 10.545529 2.591169 7.962060 31 C 6.470616 9.714282 11.681810 1.157559 9.283349 32 H 3.325109 4.971301 6.098264 10.933582 2.140108 33 H 2.952005 2.743971 4.155872 9.428802 2.159996 34 H 4.047531 3.307185 3.916297 11.085590 2.190206 35 H 2.799952 5.296850 7.178901 9.321557 2.831560 36 H 4.063648 5.511745 6.990916 11.066440 2.770654 37 H 3.260563 6.391833 7.987519 10.148583 3.500308 38 H 3.789113 1.936961 4.071116 9.705549 1.941821 39 H 5.284854 3.542142 4.966823 11.528927 2.717445 40 H 7.564659 6.047742 5.783869 15.040320 4.718497 41 H 7.581731 5.287872 5.856158 13.995736 4.713748 42 H 6.386728 3.225915 2.150041 12.831607 4.018322 43 H 3.353029 7.361749 8.692576 7.727833 5.837790 44 H 7.105590 2.100419 2.150063 11.875010 4.966200 45 H 4.101700 8.326701 9.933181 5.627838 7.130631 46 H 2.457013 5.740700 7.881857 5.644737 4.818078 47 H 5.842240 9.713375 11.464654 3.488654 8.914350 48 H 4.848042 7.630272 9.759632 3.488436 7.217451 11 12 13 14 15 11 C 0.000000 12 C 2.545771 0.000000 13 C 2.526277 2.529205 0.000000 14 C 1.531745 3.905386 3.074936 0.000000 15 C 1.508273 2.909550 3.877585 2.488828 0.000000 16 C 3.150334 3.095123 1.392007 3.818651 4.482324 17 C 3.573242 3.637366 1.393768 3.638144 4.925780 18 C 3.677218 4.447665 5.912961 4.281566 2.220175 19 C 4.428732 4.394390 2.447000 4.838433 5.817726 20 C 4.743077 4.798222 2.435631 4.690423 6.173681 21 C 4.908699 2.534311 3.634256 6.130869 5.437138 22 C 3.915924 4.591166 6.199786 4.753139 2.436940 23 C 5.063013 5.076248 2.789028 5.179946 6.522332 24 C 4.944651 5.565293 7.049153 5.337649 3.586689 25 C 5.647852 3.482923 4.229951 6.577853 6.158745 26 C 6.169036 6.709694 8.343187 6.600480 4.727331 27 C 5.224774 5.798683 7.057251 5.393854 4.123346 28 C 7.360044 7.831987 9.444790 7.677790 5.974233 29 C 6.585486 7.064412 8.325714 6.664098 5.507129 30 C 7.542006 7.989807 9.440299 7.708296 6.303194 31 C 8.921080 9.314410 10.743064 9.019601 7.718569 32 H 1.092452 2.818295 2.632219 2.149144 2.107952 33 H 2.800785 1.090876 3.464890 4.151054 2.584453 34 H 2.763584 1.088436 2.829571 4.234764 3.124152 35 H 2.166077 4.185076 3.546051 1.089651 2.747153 36 H 2.173288 4.243285 2.705703 1.091577 3.444093 37 H 2.164039 4.701880 4.015096 1.092054 2.717448 38 H 3.226394 2.421943 2.731812 3.781569 3.762561 39 H 3.769535 3.874971 2.128742 3.656668 4.961599 40 H 5.135242 5.076336 3.422184 5.610810 6.452161 41 H 5.629475 5.706983 3.420833 5.400469 7.035349 42 H 5.100039 2.872259 3.949089 6.410314 5.617522 43 H 4.949808 5.470622 7.201938 5.792154 3.495975 44 H 6.495849 4.466493 5.025316 7.293323 6.998438 45 H 6.351861 6.894105 8.611461 6.897325 4.853993 46 H 4.574478 5.188700 6.209342 4.645332 3.717498 47 H 8.297683 8.738743 10.429329 8.647442 6.869182 48 H 7.048694 7.487168 8.571471 6.999076 6.137619 16 17 18 19 20 16 C 0.000000 17 C 2.366965 0.000000 18 C 6.635484 6.828441 0.000000 19 C 1.381755 2.781454 7.992406 0.000000 20 C 2.750913 1.389734 8.159355 2.421557 0.000000 21 C 3.769649 4.311850 6.817702 4.526901 4.993386 22 C 6.655336 7.304377 1.365224 8.002911 8.564741 23 C 2.360049 2.381989 8.644435 1.383917 1.382817 24 C 7.911071 7.809224 1.474500 9.261279 9.175653 25 C 4.890599 4.333778 7.261458 5.557913 5.059415 26 C 9.122059 9.165590 2.508568 10.485001 10.527660 27 C 8.106083 7.587388 2.483312 9.409613 8.959320 28 C 10.315780 10.159126 3.777403 11.672280 11.535243 29 C 9.425683 8.755103 3.761395 10.712688 10.117530 30 C 10.455375 9.978925 4.268836 11.779238 11.352888 31 C 11.804817 11.200357 5.702428 13.114756 12.565363 32 H 2.729936 3.852370 4.308256 3.955366 4.813368 33 H 4.129827 4.489673 3.627573 5.458183 5.741210 34 H 2.885593 4.121215 4.780943 4.156729 5.109682 35 H 4.552146 3.852889 4.097313 5.573493 5.002683 36 H 3.361435 3.015065 5.347562 4.144392 3.855409 37 H 4.531990 4.638435 4.297518 5.493416 5.580978 38 H 4.017701 2.896874 4.945628 5.072386 4.216064 39 H 3.347195 1.082492 6.630981 3.863897 2.145362 40 H 2.150117 3.863764 8.637179 1.082367 3.407039 41 H 3.833899 2.163816 8.933789 3.395357 1.083099 42 H 3.710773 4.811262 7.082860 4.396465 5.373803 43 H 7.574994 8.343588 2.209196 8.910979 9.590429 44 H 5.774305 4.881009 7.972185 6.337290 5.512221 45 H 9.245593 9.556090 2.737864 10.609149 10.890876 46 H 7.342589 6.626873 2.670778 8.602927 7.988776 47 H 11.247306 11.189148 4.651125 12.611726 12.563411 48 H 9.762696 8.835082 4.628293 10.996695 10.166172 21 22 23 24 25 21 C 0.000000 22 C 6.880700 0.000000 23 C 5.064226 8.843732 0.000000 24 C 7.802773 2.535939 9.801064 0.000000 25 C 2.091219 7.685457 5.605800 7.946111 0.000000 26 C 8.864575 3.022914 11.099454 1.399522 9.085633 27 C 7.933478 3.767857 9.759798 1.398759 7.717599 28 C 9.892054 4.404086 12.203865 2.419835 9.900343 29 C 9.064217 4.948532 10.994113 2.420059 8.656732 30 C 9.985227 5.207435 12.159495 2.794489 9.707864 31 C 11.210693 6.617341 13.434784 4.228098 10.782356 32 H 4.949084 4.215102 4.827143 5.691243 6.038561 33 H 3.193604 3.840028 6.117956 4.646547 3.874672 34 H 2.645389 4.612389 5.095352 6.041786 4.138789 35 H 6.410192 4.862901 5.732757 4.902604 6.530900 36 H 6.161003 5.777698 4.325377 6.400308 6.584229 37 H 7.009912 4.626045 5.933319 5.363114 7.595381 38 H 3.695967 5.686753 5.116865 5.629774 3.157718 39 H 4.696854 7.296418 3.367167 7.442057 4.277966 40 H 5.035206 8.496991 2.160052 9.970491 6.304404 41 H 5.777407 9.441005 2.140340 9.854671 5.525162 42 H 1.080582 6.939354 5.170168 8.183703 3.150109 43 H 7.618560 1.079319 9.814840 2.940279 8.493780 44 H 3.135801 8.509521 6.191853 8.516679 1.080721 45 H 9.037572 2.726064 11.340719 2.160094 9.486635 46 H 7.309195 4.032023 8.855602 2.142864 6.980067 47 H 10.756279 5.063630 13.193496 3.402045 10.827212 48 H 9.371023 5.889036 11.146983 3.402546 8.731252 26 27 28 29 30 26 C 0.000000 27 C 2.409364 0.000000 28 C 1.383287 2.783570 0.000000 29 C 2.783776 1.384230 2.421406 0.000000 30 C 2.406308 2.406100 1.398635 1.397541 0.000000 31 C 3.716912 3.717399 2.452577 2.452350 1.433610 32 H 6.805652 6.143486 8.072776 7.520969 8.388544 33 H 5.740146 4.928935 6.833677 6.165844 7.019773 34 H 7.077986 6.481585 8.291320 7.787064 8.607422 35 H 6.226042 4.706909 7.169240 5.891632 7.028600 36 H 7.681220 6.379666 8.742376 7.618689 8.718024 37 H 6.503347 5.574594 7.605201 6.824227 7.747971 38 H 6.962287 5.263468 7.811416 6.337142 7.541978 39 H 8.828388 7.041127 9.714228 8.116351 9.400263 40 H 11.134708 10.227860 12.370935 11.558267 12.568171 41 H 11.231710 9.509885 12.167526 10.591210 11.878997 42 H 9.174628 8.478218 10.282312 9.664294 10.507992 43 H 2.912117 4.307887 4.245133 5.306300 5.282899 44 H 9.656668 8.137574 10.360378 8.955224 10.041255 45 H 1.083706 3.397478 2.129218 3.867386 3.382500 46 H 3.386801 1.082531 3.866038 2.144563 3.390872 47 H 2.144415 3.867298 1.083737 3.403230 2.155419 48 H 3.867633 2.145862 3.403252 1.083863 2.154108 31 32 33 34 35 31 C 0.000000 32 H 9.793649 0.000000 33 H 8.339130 3.261881 0.000000 34 H 9.971419 2.607945 1.777016 0.000000 35 H 8.275513 3.056773 4.260301 4.741881 0.000000 36 H 10.002537 2.497906 4.719834 4.531657 1.773553 37 H 9.063202 2.473941 4.856836 4.875015 1.772156 38 H 8.710229 4.038430 2.608449 3.470766 3.482087 39 H 10.552468 4.316307 4.532722 4.584193 3.553788 40 H 13.930596 4.477742 6.132702 4.634345 6.441074 41 H 13.028971 5.793613 6.596538 6.110321 5.567819 42 H 11.779790 4.913298 3.572648 2.544367 6.845153 43 H 6.621861 5.148663 4.681436 5.396446 5.917393 44 H 11.018299 6.969569 4.771858 5.190921 7.128188 45 H 4.579844 6.833813 5.946314 7.100459 6.682722 46 H 4.594126 5.578915 4.435272 5.971646 3.861098 47 H 2.673849 8.948464 7.723590 9.132255 8.184227 48 H 2.673274 8.050350 6.650611 8.306337 6.113600 36 37 38 39 40 36 H 0.000000 37 H 1.769717 0.000000 38 H 3.982840 4.816423 0.000000 39 H 3.170784 4.713085 2.410969 0.000000 40 H 4.945794 6.135622 6.049982 4.946175 0.000000 41 H 4.525652 6.290038 4.765711 2.496865 4.293158 42 H 6.430904 7.186958 4.526336 5.369963 4.685609 43 H 6.811908 5.585130 6.682108 8.356665 9.336941 44 H 7.267006 8.342409 3.680849 4.660140 7.118719 45 H 7.983402 6.703683 7.490343 9.330833 11.169468 46 H 5.558300 4.975317 4.345608 6.023673 9.474462 47 H 9.723523 8.512501 8.843335 10.771064 13.272001 48 H 7.869531 7.244350 6.416352 8.089650 11.900767 41 42 43 44 45 41 H 0.000000 42 H 6.246706 0.000000 43 H 10.485572 7.603962 0.000000 44 H 5.788401 4.165900 9.320299 0.000000 45 H 11.665551 9.224112 2.252057 10.140360 0.000000 46 H 8.493113 7.921498 4.779192 7.373473 4.288960 47 H 13.217280 11.097907 4.694184 11.295218 2.451877 48 H 10.536542 10.062606 6.326726 8.909075 4.951221 46 47 48 46 H 0.000000 47 H 4.949772 0.000000 48 H 2.476918 4.298093 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746047 0.0626646 0.0595652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8183887557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000012 0.000027 -0.000151 Rot= 1.000000 -0.000016 -0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1449 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2765 1511. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776228 A.U. after 8 cycles NFock= 8 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 0.000022862 -0.000001541 0.000059112 2 9 -0.000003008 -0.000009129 0.000015789 3 9 0.000014063 0.000004476 -0.000000557 4 8 -0.000063187 0.000022946 0.000022534 5 7 0.000000666 -0.000031507 -0.000052297 6 7 -0.000037296 0.000005025 -0.000011857 7 7 0.000020067 0.000015204 0.000045012 8 7 0.000009240 0.000030227 0.000060192 9 7 0.000025472 0.000025125 -0.000002428 10 6 0.000016842 0.000024413 -0.000034999 11 6 -0.000000979 -0.000009797 0.000020180 12 6 -0.000004090 -0.000001582 0.000017128 13 6 0.000006596 -0.000008940 0.000068660 14 6 -0.000001346 0.000008256 0.000011039 15 6 0.000009976 0.000002725 -0.000080139 16 6 0.000015870 0.000019124 -0.000056541 17 6 -0.000019878 0.000002149 -0.000020535 18 6 0.000040835 0.000009415 0.000030614 19 6 -0.000007631 -0.000002956 -0.000006083 20 6 0.000039541 0.000015639 -0.000009543 21 6 -0.000023068 0.000014589 0.000021606 22 6 -0.000017479 -0.000019256 -0.000033368 23 6 -0.000036382 -0.000014783 0.000027087 24 6 -0.000019350 -0.000001923 -0.000004644 25 6 -0.000003137 -0.000049397 -0.000067427 26 6 -0.000018164 -0.000009459 0.000012219 27 6 0.000009039 -0.000011801 0.000014988 28 6 0.000033570 0.000010400 -0.000013488 29 6 -0.000007360 0.000011737 -0.000025381 30 6 0.000002927 0.000008835 0.000024168 31 6 -0.000032125 -0.000037259 -0.000007129 32 1 -0.000007533 0.000006920 -0.000011755 33 1 -0.000000533 0.000003971 0.000001678 34 1 0.000012780 -0.000003398 -0.000003439 35 1 0.000003712 -0.000000426 -0.000011032 36 1 0.000004150 -0.000002228 -0.000001719 37 1 0.000004729 0.000001525 -0.000005447 38 1 0.000020142 -0.000018202 0.000014014 39 1 -0.000004853 0.000004944 -0.000003727 40 1 0.000001015 -0.000000344 0.000000203 41 1 -0.000001404 0.000003865 0.000000994 42 1 0.000004361 -0.000021622 -0.000003598 43 1 -0.000006038 -0.000008168 0.000000894 44 1 0.000000070 0.000003709 0.000009460 45 1 0.000004372 0.000004645 -0.000011180 46 1 -0.000002775 0.000003623 -0.000001348 47 1 -0.000005715 -0.000001103 -0.000004797 48 1 0.000000436 0.000001337 0.000006888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080139 RMS 0.000021895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058468 RMS 0.000011717 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.08D-07 DEPred=-3.74D-07 R= 8.23D-01 Trust test= 8.23D-01 RLast= 8.56D-03 DXMaxT set to 1.81D-01 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00210 0.00335 0.00399 0.00670 0.00688 Eigenvalues --- 0.01010 0.01072 0.01268 0.01489 0.01527 Eigenvalues --- 0.01674 0.01735 0.01804 0.01814 0.02021 Eigenvalues --- 0.02117 0.02126 0.02175 0.02180 0.02196 Eigenvalues --- 0.02211 0.02211 0.02218 0.02231 0.02237 Eigenvalues --- 0.02242 0.02265 0.02271 0.02303 0.02307 Eigenvalues --- 0.02317 0.02428 0.02504 0.02529 0.02796 Eigenvalues --- 0.02956 0.03556 0.03847 0.04789 0.04930 Eigenvalues --- 0.05389 0.05588 0.05679 0.05843 0.05891 Eigenvalues --- 0.06715 0.07766 0.08518 0.09350 0.12819 Eigenvalues --- 0.14798 0.15938 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16004 Eigenvalues --- 0.16010 0.16034 0.16090 0.16168 0.16952 Eigenvalues --- 0.17460 0.18947 0.19217 0.21974 0.22326 Eigenvalues --- 0.22681 0.23125 0.23286 0.23614 0.24068 Eigenvalues --- 0.24201 0.24518 0.24776 0.24928 0.24997 Eigenvalues --- 0.25000 0.25098 0.25482 0.25877 0.26728 Eigenvalues --- 0.26896 0.27807 0.28750 0.29276 0.31029 Eigenvalues --- 0.31202 0.31870 0.32835 0.33899 0.34558 Eigenvalues --- 0.34623 0.34666 0.34770 0.34972 0.35321 Eigenvalues --- 0.35362 0.35507 0.35520 0.35552 0.35625 Eigenvalues --- 0.35669 0.35717 0.35850 0.35915 0.36126 Eigenvalues --- 0.36261 0.40292 0.40515 0.42145 0.42713 Eigenvalues --- 0.43229 0.43309 0.44641 0.46033 0.46789 Eigenvalues --- 0.46875 0.47128 0.47530 0.47959 0.48109 Eigenvalues --- 0.48449 0.48556 0.49749 0.50460 0.52232 Eigenvalues --- 0.52803 0.53751 0.55026 0.56183 0.60969 Eigenvalues --- 0.63091 0.66073 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.72773208D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88527 0.50985 -0.23432 -0.20327 -0.04098 RFO-DIIS coefs: 0.02416 0.03989 0.00118 0.00835 0.00985 Iteration 1 RMS(Cart)= 0.00042758 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29997 0.00005 0.00010 0.00009 0.00019 3.30017 R2 3.24278 -0.00002 0.00006 -0.00009 -0.00003 3.24274 R3 2.55894 0.00002 0.00006 -0.00001 0.00004 2.55898 R4 2.53703 -0.00001 -0.00010 0.00004 -0.00006 2.53697 R5 2.66318 -0.00005 -0.00008 -0.00002 -0.00010 2.66308 R6 1.84508 -0.00002 -0.00000 -0.00003 -0.00003 1.84505 R7 2.55804 -0.00002 -0.00000 -0.00004 -0.00004 2.55800 R8 2.74539 -0.00003 -0.00008 0.00002 -0.00005 2.74533 R9 2.53183 0.00001 0.00007 -0.00002 0.00005 2.53188 R10 2.44707 -0.00001 -0.00005 0.00002 -0.00003 2.44704 R11 2.60875 0.00003 0.00004 0.00003 0.00007 2.60881 R12 2.49367 -0.00002 -0.00001 -0.00001 -0.00002 2.49365 R13 2.49798 0.00000 -0.00008 0.00007 -0.00001 2.49797 R14 2.55810 0.00005 0.00002 0.00005 0.00007 2.55817 R15 2.18747 0.00003 0.00000 0.00002 0.00002 2.18749 R16 2.94705 0.00000 0.00022 -0.00015 0.00007 2.94712 R17 2.92128 -0.00003 0.00005 -0.00007 -0.00003 2.92125 R18 2.90056 -0.00001 0.00019 -0.00020 -0.00000 2.90056 R19 2.89458 -0.00000 0.00008 -0.00008 -0.00000 2.89458 R20 2.85022 -0.00001 0.00002 -0.00003 -0.00001 2.85022 R21 2.06443 -0.00001 -0.00005 0.00002 -0.00003 2.06441 R22 2.06146 0.00000 0.00001 -0.00001 0.00000 2.06146 R23 2.05685 -0.00001 -0.00003 0.00001 -0.00002 2.05683 R24 2.63051 -0.00003 0.00005 -0.00011 -0.00006 2.63045 R25 2.63384 0.00002 0.00005 0.00001 0.00006 2.63390 R26 2.05914 0.00001 -0.00001 0.00002 0.00002 2.05916 R27 2.06278 -0.00000 -0.00003 0.00001 -0.00002 2.06276 R28 2.06368 0.00000 -0.00002 0.00001 -0.00001 2.06368 R29 2.61114 0.00001 -0.00005 0.00004 -0.00001 2.61113 R30 2.62622 -0.00002 -0.00003 -0.00002 -0.00005 2.62617 R31 2.04561 0.00000 -0.00001 0.00001 -0.00000 2.04561 R32 2.57990 -0.00001 -0.00003 0.00000 -0.00003 2.57987 R33 2.78640 -0.00001 0.00005 -0.00006 -0.00000 2.78640 R34 2.61522 -0.00001 0.00005 -0.00004 0.00001 2.61524 R35 2.04538 -0.00000 0.00001 -0.00001 0.00000 2.04538 R36 2.61315 0.00002 0.00001 0.00004 0.00005 2.61320 R37 2.04676 0.00000 0.00002 -0.00001 0.00001 2.04677 R38 2.04200 -0.00000 -0.00000 -0.00001 -0.00001 2.04199 R39 2.03962 -0.00000 0.00002 -0.00002 0.00000 2.03962 R40 2.64471 0.00001 0.00001 0.00002 0.00002 2.64473 R41 2.64327 -0.00001 0.00011 -0.00009 0.00002 2.64330 R42 2.04227 -0.00000 -0.00000 0.00000 -0.00000 2.04227 R43 2.61403 0.00002 -0.00005 0.00007 0.00002 2.61406 R44 2.04791 -0.00001 0.00001 -0.00004 -0.00003 2.04788 R45 2.61581 0.00000 -0.00006 0.00004 -0.00002 2.61579 R46 2.04569 0.00000 -0.00004 0.00003 -0.00001 2.04568 R47 2.64304 -0.00001 0.00007 -0.00006 0.00001 2.64304 R48 2.04797 -0.00001 0.00001 -0.00003 -0.00001 2.04795 R49 2.64097 0.00001 0.00002 0.00001 0.00002 2.64099 R50 2.04820 -0.00001 0.00003 -0.00004 -0.00001 2.04820 R51 2.70913 -0.00001 -0.00004 0.00000 -0.00004 2.70909 A1 1.56154 -0.00001 0.00000 -0.00004 -0.00004 1.56150 A2 1.87765 0.00000 -0.00001 0.00005 0.00004 1.87769 A3 2.10173 -0.00002 -0.00003 0.00005 0.00002 2.10175 A4 1.90723 0.00001 0.00007 -0.00008 -0.00001 1.90722 A5 2.27390 0.00001 -0.00003 0.00003 -0.00000 2.27390 A6 1.95696 -0.00000 0.00007 -0.00007 0.00000 1.95696 A7 1.79638 0.00000 -0.00005 0.00009 0.00004 1.79642 A8 1.79434 -0.00001 0.00007 -0.00007 0.00000 1.79434 A9 1.87232 0.00001 -0.00003 0.00012 0.00009 1.87241 A10 1.90335 -0.00001 -0.00011 0.00017 0.00006 1.90341 A11 1.92897 -0.00001 0.00002 -0.00006 -0.00004 1.92892 A12 1.92208 -0.00001 -0.00004 -0.00004 -0.00008 1.92200 A13 1.91024 0.00000 0.00008 -0.00009 -0.00001 1.91023 A14 1.92617 0.00001 0.00008 -0.00009 -0.00001 1.92616 A15 1.94368 0.00002 0.00004 0.00002 0.00006 1.94374 A16 1.97313 -0.00000 -0.00004 0.00003 -0.00001 1.97312 A17 1.85474 -0.00001 -0.00002 -0.00007 -0.00009 1.85464 A18 1.91821 -0.00002 -0.00003 -0.00006 -0.00009 1.91812 A19 1.89911 -0.00000 0.00008 -0.00004 0.00004 1.89915 A20 1.87120 0.00001 -0.00003 0.00012 0.00009 1.87128 A21 1.94802 -0.00006 -0.00002 -0.00010 -0.00012 1.94790 A22 1.89159 0.00001 -0.00001 0.00002 0.00001 1.89159 A23 1.87522 0.00003 -0.00002 0.00008 0.00006 1.87528 A24 1.89858 0.00002 -0.00000 0.00002 0.00002 1.89861 A25 1.94261 0.00002 0.00001 0.00002 0.00002 1.94263 A26 1.90685 -0.00001 0.00004 -0.00004 0.00000 1.90685 A27 2.14000 0.00004 0.00014 -0.00003 0.00011 2.14011 A28 2.11250 -0.00003 -0.00008 0.00001 -0.00007 2.11243 A29 2.03068 -0.00001 -0.00006 0.00002 -0.00004 2.03064 A30 1.92516 0.00001 -0.00004 0.00008 0.00004 1.92519 A31 1.93315 0.00000 0.00002 -0.00000 0.00002 1.93318 A32 1.91987 -0.00000 -0.00001 -0.00003 -0.00004 1.91983 A33 1.89891 -0.00000 0.00002 -0.00001 0.00001 1.89892 A34 1.89610 -0.00000 0.00003 -0.00005 -0.00002 1.89608 A35 1.88983 -0.00000 -0.00002 0.00000 -0.00001 1.88982 A36 1.98294 -0.00000 -0.00005 0.00004 -0.00001 1.98293 A37 2.10998 -0.00001 0.00008 -0.00009 -0.00001 2.10997 A38 2.18990 0.00001 -0.00003 0.00004 0.00002 2.18992 A39 2.07794 0.00001 0.00008 -0.00008 -0.00000 2.07794 A40 2.04425 -0.00002 -0.00010 0.00006 -0.00005 2.04420 A41 2.16100 0.00001 0.00003 0.00002 0.00005 2.16105 A42 2.13097 0.00000 0.00004 -0.00002 0.00002 2.13099 A43 2.05969 0.00000 -0.00009 0.00009 0.00000 2.05969 A44 2.09250 -0.00001 0.00005 -0.00007 -0.00002 2.09248 A45 2.00019 -0.00000 -0.00002 0.00000 -0.00001 2.00018 A46 2.07569 -0.00001 0.00007 -0.00008 -0.00000 2.07569 A47 2.20729 0.00001 -0.00006 0.00007 0.00002 2.20731 A48 2.04470 0.00000 0.00003 -0.00002 0.00001 2.04471 A49 2.11251 -0.00000 0.00003 -0.00002 0.00001 2.11252 A50 2.12598 0.00000 -0.00005 0.00004 -0.00002 2.12596 A51 2.06714 0.00000 0.00002 0.00000 0.00002 2.06716 A52 2.12240 -0.00000 0.00004 -0.00003 0.00001 2.12241 A53 2.09364 -0.00000 -0.00005 0.00002 -0.00003 2.09361 A54 1.92774 -0.00001 -0.00009 0.00009 -0.00001 1.92774 A55 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-0.00052 -0.00029 1.06144 D62 -1.02683 -0.00000 0.00024 -0.00050 -0.00026 -1.02709 D63 1.94273 -0.00001 -0.00004 0.00002 -0.00002 1.94271 D64 -1.22998 -0.00000 -0.00018 0.00014 -0.00004 -1.23002 D65 -2.15686 0.00000 -0.00003 0.00002 -0.00001 -2.15687 D66 0.95361 0.00001 -0.00017 0.00014 -0.00003 0.95359 D67 -0.09544 0.00000 0.00003 0.00001 0.00005 -0.09540 D68 3.01503 0.00000 -0.00011 0.00013 0.00003 3.01506 D69 -0.00098 -0.00000 0.00007 0.00001 0.00007 -0.00091 D70 3.14159 0.00000 -0.00006 0.00016 0.00010 -3.14150 D71 3.13649 -0.00000 0.00023 -0.00020 0.00003 3.13652 D72 -0.00412 0.00000 0.00011 -0.00005 0.00006 -0.00406 D73 3.14109 -0.00000 0.00003 -0.00011 -0.00007 3.14102 D74 0.00767 -0.00000 0.00002 -0.00010 -0.00008 0.00759 D75 0.00354 -0.00000 -0.00013 0.00010 -0.00003 0.00352 D76 -3.12988 -0.00000 -0.00015 0.00011 -0.00004 -3.12992 D77 -3.13899 0.00000 -0.00014 0.00014 -0.00000 -3.13900 D78 0.00271 0.00000 -0.00011 0.00012 0.00001 0.00272 D79 0.00164 -0.00000 -0.00002 -0.00001 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0.00008 0.00005 3.14097 D98 -0.00211 0.00000 0.00003 0.00002 0.00005 -0.00206 D99 -0.00196 0.00000 -0.00000 0.00001 0.00001 -0.00195 D100 3.13819 0.00000 0.00006 -0.00005 0.00001 3.13820 D101 -3.13573 -0.00000 -0.00001 -0.00009 -0.00010 -3.13583 D102 0.01317 -0.00000 -0.00002 -0.00013 -0.00015 0.01302 D103 0.00520 -0.00000 -0.00003 0.00000 -0.00003 0.00517 D104 -3.12908 -0.00000 -0.00005 -0.00003 -0.00008 -3.12916 D105 3.13692 0.00000 0.00000 0.00009 0.00009 3.13701 D106 -0.00287 0.00000 -0.00001 0.00010 0.00009 -0.00277 D107 -0.00403 0.00000 0.00003 -0.00000 0.00003 -0.00400 D108 3.13937 0.00000 0.00002 0.00001 0.00003 3.13940 D109 -0.00290 -0.00000 0.00002 -0.00002 -0.00000 -0.00290 D110 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D111 3.13149 0.00000 0.00003 0.00001 0.00005 3.13154 D112 -0.00648 0.00000 0.00002 0.00004 0.00006 -0.00642 D113 0.00057 0.00000 -0.00001 0.00002 0.00001 0.00058 D114 -3.13972 -0.00000 0.00000 -0.00002 -0.00002 -3.13974 D115 3.14033 0.00000 -0.00000 0.00001 0.00001 3.14034 D116 0.00004 -0.00000 0.00001 -0.00003 -0.00002 0.00002 D117 -0.00064 0.00000 0.00000 0.00004 0.00004 -0.00060 D118 -3.14087 0.00000 -0.00002 0.00009 0.00007 -3.14081 D119 3.13734 0.00000 0.00002 0.00001 0.00003 3.13737 D120 -0.00289 0.00000 -0.00001 0.00006 0.00006 -0.00284 D121 0.00180 -0.00000 -0.00000 -0.00004 -0.00004 0.00175 D122 -3.14116 -0.00000 0.00002 -0.00009 -0.00007 -3.14123 D123 -3.14109 -0.00000 -0.00002 0.00001 -0.00001 -3.14110 D124 -0.00086 -0.00000 0.00001 -0.00005 -0.00004 -0.00090 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002654 0.000006 NO RMS Displacement 0.000428 0.000004 NO Predicted change in Energy=-1.198548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750045 -1.735166 2.565689 2 9 0 -3.544940 -1.105528 1.738871 3 9 0 -7.010984 -1.100355 -1.401573 4 8 0 -0.865645 0.263060 -1.274735 5 7 0 -2.120626 2.042530 0.699590 6 7 0 1.542643 -1.025812 0.240414 7 7 0 -1.829801 2.733272 -0.427627 8 7 0 -3.468359 3.763977 0.717041 9 7 0 8.635942 0.981529 -1.647997 10 6 0 -1.556012 -0.220524 -0.145355 11 6 0 -0.890606 -1.571139 0.261172 12 6 0 -1.423952 0.804615 1.004137 13 6 0 -3.034699 -0.459737 -0.480338 14 6 0 -0.808130 -2.532914 -0.928124 15 6 0 0.475900 -1.395137 0.874819 16 6 0 -3.959149 -0.888050 0.468098 17 6 0 -3.520511 -0.259484 -1.771294 18 6 0 2.648904 -0.981488 1.065079 19 6 0 -5.294945 -1.111134 0.194021 20 6 0 -4.854487 -0.469931 -2.099180 21 6 0 -3.099588 2.671620 1.363648 22 6 0 2.405745 -1.333141 2.361618 23 6 0 -5.718261 -0.892102 -1.105237 24 6 0 3.945550 -0.568395 0.497449 25 6 0 -2.665836 3.752770 -0.373098 26 6 0 5.126027 -0.629578 1.246731 27 6 0 4.005502 -0.102531 -0.820102 28 6 0 6.333205 -0.231663 0.700924 29 6 0 5.208090 0.296991 -1.377078 30 6 0 6.379111 0.234881 -0.616809 31 6 0 7.627821 0.647543 -1.187435 32 1 0 -1.534355 -2.011287 1.026206 33 1 0 -0.367376 1.032005 1.152302 34 1 0 -1.840708 0.415180 1.931134 35 1 0 -0.151605 -2.127464 -1.697502 36 1 0 -1.796447 -2.698965 -1.360762 37 1 0 -0.410560 -3.496444 -0.602356 38 1 0 -1.062323 1.216032 -1.354955 39 1 0 -2.822202 0.063076 -2.532942 40 1 0 -5.975524 -1.442881 0.967508 41 1 0 -5.223363 -0.312464 -3.105287 42 1 0 -3.501255 2.307570 2.298407 43 1 0 3.092025 -1.372686 3.193716 44 1 0 -2.691542 4.509800 -1.143943 45 1 0 5.109348 -0.997425 2.265942 46 1 0 3.093076 -0.056914 -1.400844 47 1 0 7.241919 -0.283509 1.289161 48 1 0 5.244538 0.658218 -2.398321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418933 0.000000 3 F 8.739321 4.677166 0.000000 4 O 4.620846 4.258342 6.296045 0.000000 5 N 5.098437 3.608191 6.181280 2.939295 0.000000 6 N 2.557009 5.304265 8.710122 3.123575 4.800532 7 N 5.965105 4.729883 6.518430 2.783727 1.353633 8 N 7.173075 4.976151 6.379690 4.795594 2.186337 9 N 9.344675 12.814077 15.786743 9.536020 11.060770 10 C 3.868048 2.879127 5.666473 1.409241 2.480753 11 C 2.833627 3.073415 6.359669 2.392471 3.842364 12 C 3.689877 2.947384 6.374267 2.407955 1.452769 13 C 5.022876 2.366914 4.131575 2.420392 2.913606 14 C 3.907817 4.079267 6.383712 2.817963 5.030585 15 C 1.746373 4.122816 7.830855 3.028190 4.311635 16 C 5.224367 1.354153 3.585309 3.732598 3.467284 17 C 6.262963 3.610768 3.609316 2.750989 3.655710 18 C 2.534862 6.231619 9.970554 4.401781 5.659212 19 C 6.523506 2.334333 2.343252 4.864602 4.503054 20 C 7.400852 4.104819 2.352567 4.138580 4.649685 21 C 5.973637 3.821776 6.096988 4.213399 1.339811 22 C 1.715987 5.987510 10.143500 5.145183 5.886045 23 C 7.485014 3.585780 1.342505 4.991093 4.981209 24 C 3.981234 7.611641 11.132606 5.194184 6.607290 25 C 7.100856 5.369943 6.594762 4.028860 2.091133 26 C 4.702254 8.697954 12.431500 6.561610 7.742965 27 C 4.972632 8.035143 11.076856 4.905957 6.666348 28 C 6.075323 9.970894 13.536710 7.481405 8.754382 29 C 6.288819 9.396368 12.298738 6.074692 7.814700 30 C 6.759864 10.287503 13.479369 7.274624 8.788972 31 C 8.189447 11.681914 14.744342 8.502612 10.026917 32 H 2.768526 2.317486 6.059486 3.303658 4.108993 33 H 3.302049 3.874277 7.430126 2.594236 2.073642 34 H 3.426171 2.292144 6.335262 3.354324 2.059933 35 H 4.375119 4.936368 6.942162 2.530452 5.197301 36 H 4.778132 3.899230 5.454230 3.106024 5.179954 37 H 3.805997 4.584993 7.067219 3.846175 5.941348 38 H 5.231223 4.596171 6.383917 0.976357 2.454437 39 H 6.480020 4.487357 4.492156 2.334780 3.854830 40 H 6.919024 2.572265 2.608073 5.835131 5.203855 41 H 8.358567 5.187670 2.592104 4.761497 5.445187 42 H 5.872709 3.458935 6.133678 4.888130 2.128990 43 H 2.451668 6.799798 11.102326 6.189173 6.712383 44 H 8.037754 6.369522 7.085040 4.624479 3.132408 45 H 4.431437 8.670997 12.663480 7.058736 7.997956 46 H 4.903030 7.417591 10.157795 3.973633 6.000181 47 H 6.773570 10.827478 14.527647 8.520850 9.665159 48 H 7.111268 9.873301 12.421107 6.225185 8.109193 6 7 8 9 10 6 N 0.000000 7 N 5.094150 0.000000 8 N 6.948338 2.248887 0.000000 9 N 7.609888 10.681277 12.643161 0.000000 10 C 3.224743 2.979857 4.503005 10.372019 0.000000 11 C 2.493695 4.459202 5.942734 10.045703 1.559547 12 C 3.568532 2.436058 3.608303 10.405122 1.545860 13 C 4.668188 3.413189 4.411523 11.817128 1.534911 14 C 3.027040 5.387673 7.030948 10.102476 2.553273 15 C 1.294917 4.904730 6.496039 8.865632 2.559127 16 C 5.508224 4.295395 4.684464 12.907730 2.568460 17 C 5.501796 3.690600 4.731043 12.220256 2.550383 18 C 1.380525 6.007196 7.749934 6.859945 4.441343 19 C 6.838278 5.212785 5.232272 14.207107 3.858495 20 C 6.834177 4.712040 5.270524 13.575786 3.841819 21 C 6.040113 2.196549 1.321869 12.233114 3.608908 22 C 2.310606 6.500419 7.949236 7.762091 4.818542 23 C 7.385755 5.359348 5.482866 14.486139 4.323969 24 C 2.459524 6.716505 8.589745 5.385627 5.549900 25 C 6.397073 1.319585 1.353725 11.706209 4.131663 26 C 3.743036 7.905427 9.666818 4.826449 6.837754 27 C 2.835986 6.499737 8.554022 4.827170 5.603538 28 C 4.877727 8.757804 10.584709 3.505975 7.934485 29 C 4.219194 7.507918 9.575286 3.506017 6.894784 30 C 5.071056 8.582773 10.545442 2.591161 7.962151 31 C 6.470569 9.714637 11.681798 1.157572 9.283440 32 H 3.325139 4.971092 6.098330 10.933584 2.140060 33 H 2.952004 2.743933 4.155625 9.428890 2.160000 34 H 4.047475 3.307178 3.916340 11.085626 2.190201 35 H 2.799935 5.296761 7.179133 9.321441 2.831596 36 H 4.063586 5.511901 6.991579 11.066312 2.770865 37 H 3.260258 6.391724 7.987782 10.148143 3.500365 38 H 3.789052 1.936744 4.071143 9.705525 1.941791 39 H 5.284795 3.542197 4.967553 11.528909 2.717396 40 H 7.564750 6.047617 5.784460 15.040398 4.718549 41 H 7.581650 5.287971 5.857269 13.995658 4.713715 42 H 6.386524 3.225871 2.150098 12.831370 4.018359 43 H 3.353042 7.361887 8.692403 7.727841 5.837903 44 H 7.105474 2.100419 2.150106 11.874959 4.966142 45 H 4.101824 8.326176 9.932125 5.627792 7.130565 46 H 2.456895 5.741690 7.882708 5.644715 4.818406 47 H 5.842314 9.713106 11.463835 3.488626 8.914336 48 H 4.847979 7.631235 9.760420 3.488429 7.217722 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.526298 2.529181 0.000000 14 C 1.531744 3.905377 3.075091 0.000000 15 C 1.508270 2.909479 3.877592 2.488749 0.000000 16 C 3.150458 3.095106 1.391974 3.818892 4.482434 17 C 3.573200 3.637428 1.393801 3.638191 4.925741 18 C 3.677239 4.447699 5.913026 4.281456 2.220192 19 C 4.428805 4.394425 2.446997 4.838613 5.817800 20 C 4.743023 4.798293 2.435649 4.690445 6.173629 21 C 4.908773 2.534307 3.634541 6.131082 5.437056 22 C 3.915922 4.591223 6.199837 4.752983 2.436949 23 C 5.063044 5.076356 2.789076 5.180060 6.522368 24 C 4.944666 5.565378 7.049237 5.337515 3.586695 25 C 5.647808 3.482911 4.229984 6.577914 6.158631 26 C 6.169096 6.709544 8.343204 6.600523 4.727376 27 C 5.224733 5.799115 7.057440 5.393467 4.123309 28 C 7.360097 7.831940 9.444841 7.677774 5.974273 29 C 6.585429 7.064832 8.325884 6.663695 5.507083 30 C 7.541973 7.989985 9.440389 7.708051 6.303160 31 C 8.921020 9.314625 10.743155 9.019303 7.718511 32 H 1.092438 2.818152 2.632112 2.149163 2.108005 33 H 2.800757 1.090876 3.464883 4.151034 2.584401 34 H 2.763499 1.088425 2.829539 4.234717 3.124055 35 H 2.166107 4.185069 3.546129 1.089659 2.747162 36 H 2.173295 4.243415 2.706023 1.091567 3.444031 37 H 2.164006 4.701796 4.015293 1.092051 2.717232 38 H 3.226402 2.421849 2.731926 3.781719 3.762475 39 H 3.769455 3.875037 2.128773 3.656651 4.961521 40 H 5.135343 5.076356 3.422175 5.611021 6.452266 41 H 5.629395 5.707079 3.420862 5.400437 7.035269 42 H 5.100020 2.872142 3.949315 6.410438 5.617331 43 H 4.949803 5.470735 7.202006 5.791968 3.495983 44 H 6.495808 4.466478 5.025378 7.293397 6.998311 45 H 6.351984 6.893730 8.611426 6.897560 4.854096 46 H 4.574373 5.189384 6.209607 4.644723 3.717404 47 H 8.297754 8.738568 10.429336 8.647512 6.869237 48 H 7.048611 7.487783 8.571711 6.998542 6.137558 16 17 18 19 20 16 C 0.000000 17 C 2.366933 0.000000 18 C 6.635622 6.828469 0.000000 19 C 1.381751 2.781436 7.992514 0.000000 20 C 2.750885 1.389708 8.159357 2.421553 0.000000 21 C 3.769894 4.312354 6.817587 4.527344 4.994015 22 C 6.655479 7.304397 1.365210 8.003024 8.564743 23 C 2.360057 2.382004 8.644518 1.383923 1.382844 24 C 7.911214 7.809269 1.474497 9.261392 9.175665 25 C 4.890550 4.334005 7.261405 5.558003 5.059718 26 C 9.122144 9.165592 2.508581 10.485073 10.527643 27 C 8.106304 7.587508 2.483311 9.409784 8.959377 28 C 10.315891 10.159151 3.777423 11.672373 11.535242 29 C 9.425884 8.755202 3.761393 10.712839 10.117562 30 C 10.455507 9.978966 4.268812 11.779338 11.352881 31 C 11.804944 11.200397 5.702384 13.114848 12.565351 32 H 2.729976 3.852225 4.308324 3.955356 4.813221 33 H 4.129840 4.489724 3.627631 5.458231 5.741264 34 H 2.885599 4.121272 4.780935 4.156796 5.109767 35 H 4.552292 3.852833 4.097312 5.573575 5.002585 36 H 3.361759 3.015295 5.347483 4.144641 3.855576 37 H 4.532336 4.638548 4.297169 5.493736 5.581106 38 H 4.017746 2.897097 4.945590 5.072486 4.216260 39 H 3.347167 1.082492 6.630978 3.863879 2.145327 40 H 2.150120 3.863748 8.637312 1.082370 3.407041 41 H 3.833877 2.163804 8.933763 3.395354 1.083104 42 H 3.711023 4.811716 7.082617 4.396965 5.374433 43 H 7.575152 8.343631 2.209182 8.911108 9.590452 44 H 5.774278 4.881273 7.972100 6.337409 5.512579 45 H 9.245640 9.556062 2.737903 10.609199 10.890848 46 H 7.342861 6.627051 2.670749 8.603132 7.988868 47 H 11.247379 11.189140 4.651148 12.611790 12.563385 48 H 9.762948 8.835238 4.628292 10.996888 10.166243 21 22 23 24 25 21 C 0.000000 22 C 6.880607 0.000000 23 C 5.064874 8.843815 0.000000 24 C 7.802690 2.535934 9.801154 0.000000 25 C 2.091247 7.685447 5.606082 7.946115 0.000000 26 C 8.864103 3.022898 11.099516 1.399533 9.085260 27 C 7.933914 3.767886 9.759933 1.398772 7.718155 28 C 9.891706 4.404101 12.203943 2.419853 9.900099 29 C 9.064655 4.948567 10.994225 2.420073 8.657315 30 C 9.985272 5.207434 12.159567 2.794467 9.708039 31 C 11.210808 6.617323 13.434849 4.228056 10.782623 32 H 4.949084 4.215163 4.827078 5.691299 6.038431 33 H 3.193428 3.840125 6.118058 4.646660 3.874574 34 H 2.645438 4.612407 5.095484 6.041825 4.138820 35 H 6.410339 4.862864 5.732761 4.902569 6.530892 36 H 6.161475 5.777543 4.325584 6.400219 6.584543 37 H 7.010068 4.625645 5.933563 5.362717 7.595388 38 H 3.695942 5.686712 5.117064 5.629775 3.157584 39 H 4.697325 7.296408 3.367174 7.442076 4.278226 40 H 5.035578 8.497132 2.160049 9.970626 6.304446 41 H 5.778110 9.440981 2.140351 9.854652 5.525570 42 H 1.080576 6.939123 5.170862 8.183491 3.150154 43 H 7.618506 1.079319 9.814942 2.940280 8.493846 44 H 3.135828 8.509480 6.192178 8.516643 1.080721 45 H 9.036740 2.726047 11.340770 2.160107 9.485904 46 H 7.310021 4.032034 8.855765 2.142858 6.981047 47 H 10.755701 5.063642 13.193551 3.402061 10.826738 48 H 9.371800 5.889081 11.147130 3.402562 8.732227 26 27 28 29 30 26 C 0.000000 27 C 2.409388 0.000000 28 C 1.383300 2.783594 0.000000 29 C 2.783817 1.384218 2.421456 0.000000 30 C 2.406302 2.406075 1.398639 1.397554 0.000000 31 C 3.716876 3.717356 2.452536 2.452335 1.433589 32 H 6.805766 6.143470 8.072879 7.520937 8.388548 33 H 5.739970 4.929464 6.833622 6.166347 7.019990 34 H 7.077805 6.481936 8.291240 7.787412 8.607552 35 H 6.226201 4.706562 7.169328 5.891264 7.028430 36 H 7.681278 6.379372 8.742389 7.618370 8.717836 37 H 6.503218 5.573837 7.604979 6.823458 7.747428 38 H 6.962092 5.263794 7.811293 6.337445 7.542046 39 H 8.828366 7.041221 9.714229 8.116424 9.400280 40 H 11.134804 10.228048 12.371052 11.558437 12.568292 41 H 11.231674 9.509894 12.167499 10.591193 11.878953 42 H 9.174032 8.478508 10.281842 9.664591 10.507910 43 H 2.912066 4.307954 4.245138 5.306384 5.282927 44 H 9.656237 8.138112 10.360070 8.955797 10.041392 45 H 1.083689 3.397496 2.129202 3.867410 3.382475 46 H 3.386810 1.082526 3.866057 2.144551 3.390853 47 H 2.144426 3.867316 1.083730 3.403273 2.155432 48 H 3.867669 2.145862 3.403292 1.083859 2.154125 31 32 33 34 35 31 C 0.000000 32 H 9.793623 0.000000 33 H 8.339386 3.261804 0.000000 34 H 9.971584 2.607775 1.777008 0.000000 35 H 8.275283 3.056809 4.260304 4.741846 0.000000 36 H 10.002299 2.497841 4.719944 4.531715 1.773559 37 H 9.062589 2.474029 4.856701 4.874904 1.772148 38 H 8.710330 4.038357 2.608286 3.470681 3.482199 39 H 10.552487 4.316140 4.532772 4.584244 3.553662 40 H 13.930709 4.477780 6.132742 4.634401 6.441192 41 H 13.028918 5.793445 6.596610 6.110430 5.567658 42 H 11.779776 4.913219 3.572369 2.544298 6.845216 43 H 6.621877 5.148719 4.681599 5.396520 5.917333 44 H 11.018538 6.969448 4.771744 5.190947 7.128182 45 H 4.579786 6.834008 5.945864 7.100058 6.683077 46 H 4.594096 5.578823 4.436105 5.972200 3.860458 47 H 2.673818 8.948595 7.723385 9.132053 8.184407 48 H 2.673275 8.050281 6.651332 8.306862 6.113062 36 37 38 39 40 36 H 0.000000 37 H 1.769699 0.000000 38 H 3.983237 4.816495 0.000000 39 H 3.170970 4.713105 2.411252 0.000000 40 H 4.946036 6.135993 6.050057 4.946160 0.000000 41 H 4.525761 6.290108 4.765943 2.496834 4.293162 42 H 6.431275 7.187030 4.526246 5.370364 4.686063 43 H 6.811713 5.584676 6.682101 8.356680 9.337096 44 H 7.267359 8.342429 3.680732 4.660445 7.118790 45 H 7.983623 6.703851 7.489981 9.330780 11.169546 46 H 5.557830 4.974275 4.346244 6.023833 9.474677 47 H 9.723609 8.512416 8.843099 10.771032 13.272091 48 H 7.869096 7.243399 6.416873 8.089784 11.900975 41 42 43 44 45 41 H 0.000000 42 H 6.247411 0.000000 43 H 10.485570 7.603763 0.000000 44 H 5.788888 4.165960 9.320331 0.000000 45 H 11.665513 9.223152 2.251928 10.139562 0.000000 46 H 8.493150 7.922150 4.779250 7.374462 4.288966 47 H 13.217233 11.097210 4.694173 11.294664 2.451864 48 H 10.536554 10.063226 6.326828 8.910079 4.951240 46 47 48 46 H 0.000000 47 H 4.949784 0.000000 48 H 2.476926 4.298127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745895 0.0626628 0.0595656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7994823011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000041 0.000015 -0.000000 Rot= 1.000000 -0.000009 -0.000000 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1448 728. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776237 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010916 -0.000007992 0.000014129 2 9 -0.000001394 -0.000009278 0.000006346 3 9 -0.000008262 0.000001473 -0.000003416 4 8 -0.000027246 0.000007112 0.000010775 5 7 -0.000012281 0.000015152 -0.000011069 6 7 -0.000019966 0.000005438 0.000001944 7 7 -0.000002795 -0.000007154 0.000006221 8 7 -0.000025559 -0.000006752 0.000009681 9 7 0.000005324 -0.000015531 -0.000000965 10 6 0.000007607 -0.000008055 -0.000004151 11 6 0.000000459 0.000013076 -0.000001782 12 6 0.000000416 -0.000004862 -0.000007472 13 6 0.000003128 -0.000004001 0.000024096 14 6 -0.000001751 0.000009326 0.000010774 15 6 0.000004161 0.000000750 -0.000035690 16 6 0.000020907 0.000008337 -0.000023158 17 6 -0.000003578 0.000002597 -0.000004901 18 6 0.000029559 0.000001779 0.000011253 19 6 -0.000027727 -0.000001736 -0.000019749 20 6 0.000010920 0.000005839 -0.000005628 21 6 0.000014599 0.000010095 0.000012334 22 6 -0.000011486 -0.000005748 -0.000016833 23 6 0.000006740 -0.000005552 0.000030015 24 6 -0.000010622 -0.000006117 -0.000008882 25 6 0.000033502 -0.000010691 0.000002330 26 6 -0.000015152 0.000002613 -0.000004585 27 6 0.000000756 -0.000010991 0.000026311 28 6 0.000008548 0.000004362 -0.000021931 29 6 0.000005473 0.000004679 -0.000009651 30 6 0.000004407 -0.000019755 0.000015720 31 6 -0.000004481 0.000039418 -0.000006245 32 1 -0.000004564 -0.000003371 -0.000001842 33 1 0.000000596 0.000003549 0.000002145 34 1 0.000007267 -0.000002883 0.000000583 35 1 0.000000183 0.000000850 -0.000005434 36 1 -0.000003442 -0.000000634 -0.000005369 37 1 0.000004827 -0.000002173 -0.000006593 38 1 0.000009012 -0.000002977 0.000008922 39 1 -0.000002926 0.000004581 -0.000000932 40 1 0.000003761 -0.000000360 0.000000465 41 1 0.000001088 0.000004112 0.000003666 42 1 -0.000000090 -0.000008723 0.000004495 43 1 -0.000003600 -0.000005361 -0.000000624 44 1 -0.000003620 0.000002071 0.000008870 45 1 0.000002282 0.000000127 -0.000000892 46 1 -0.000005125 0.000003495 -0.000003394 47 1 -0.000002154 -0.000001496 -0.000004364 48 1 0.000001381 0.000001359 0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039418 RMS 0.000011118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031243 RMS 0.000006341 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= -9.75D-08 DEPred=-1.20D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 2.72D-03 DXMaxT set to 1.81D-01 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00209 0.00331 0.00398 0.00672 0.00682 Eigenvalues --- 0.00901 0.01021 0.01270 0.01476 0.01526 Eigenvalues --- 0.01661 0.01710 0.01808 0.01993 0.02063 Eigenvalues --- 0.02113 0.02140 0.02175 0.02179 0.02203 Eigenvalues --- 0.02211 0.02212 0.02219 0.02232 0.02237 Eigenvalues --- 0.02242 0.02266 0.02273 0.02304 0.02310 Eigenvalues --- 0.02318 0.02431 0.02498 0.02527 0.02947 Eigenvalues --- 0.03088 0.03847 0.04742 0.04914 0.05402 Eigenvalues --- 0.05426 0.05597 0.05685 0.05866 0.06134 Eigenvalues --- 0.06814 0.07858 0.08579 0.09369 0.12805 Eigenvalues --- 0.14866 0.15635 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16009 Eigenvalues --- 0.16012 0.16046 0.16099 0.16139 0.16959 Eigenvalues --- 0.17517 0.18988 0.19235 0.21997 0.22196 Eigenvalues --- 0.22595 0.22823 0.23505 0.23566 0.24038 Eigenvalues --- 0.24267 0.24526 0.24780 0.24957 0.24985 Eigenvalues --- 0.25004 0.25182 0.25432 0.25905 0.26414 Eigenvalues --- 0.27147 0.27806 0.28700 0.29314 0.31166 Eigenvalues --- 0.31239 0.31958 0.32755 0.33928 0.34556 Eigenvalues --- 0.34621 0.34699 0.34773 0.34967 0.35300 Eigenvalues --- 0.35363 0.35501 0.35520 0.35538 0.35625 Eigenvalues --- 0.35673 0.35717 0.35900 0.35949 0.36157 Eigenvalues --- 0.36278 0.40120 0.40555 0.42147 0.42628 Eigenvalues --- 0.42845 0.43260 0.44429 0.45965 0.46561 Eigenvalues --- 0.46866 0.47127 0.47470 0.47958 0.48119 Eigenvalues --- 0.48204 0.48580 0.49678 0.51531 0.52269 Eigenvalues --- 0.52621 0.53028 0.55352 0.56344 0.61062 Eigenvalues --- 0.63029 0.66141 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.24238603D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08631 0.13454 -0.02314 -0.13319 -0.23678 RFO-DIIS coefs: 0.06793 0.07927 0.04021 -0.02219 0.00703 Iteration 1 RMS(Cart)= 0.00034375 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30017 0.00001 0.00020 -0.00008 0.00011 3.30028 R2 3.24274 -0.00001 -0.00002 -0.00001 -0.00003 3.24272 R3 2.55898 0.00001 0.00004 -0.00002 0.00003 2.55901 R4 2.53697 0.00001 -0.00008 0.00006 -0.00003 2.53694 R5 2.66308 -0.00002 -0.00009 0.00002 -0.00007 2.66301 R6 1.84505 -0.00001 -0.00002 0.00000 -0.00002 1.84503 R7 2.55800 -0.00001 -0.00009 0.00006 -0.00003 2.55796 R8 2.74533 -0.00000 -0.00009 0.00007 -0.00002 2.74531 R9 2.53188 -0.00000 0.00010 -0.00008 0.00002 2.53190 R10 2.44704 -0.00001 -0.00002 -0.00000 -0.00002 2.44701 R11 2.60881 0.00002 0.00007 -0.00002 0.00005 2.60886 R12 2.49365 -0.00001 -0.00001 -0.00001 -0.00002 2.49364 R13 2.49797 -0.00000 -0.00006 0.00006 -0.00001 2.49796 R14 2.55817 0.00002 0.00007 -0.00003 0.00005 2.55822 R15 2.18749 -0.00000 0.00003 -0.00002 0.00001 2.18750 R16 2.94712 -0.00001 0.00011 -0.00009 0.00002 2.94713 R17 2.92125 -0.00001 0.00003 -0.00005 -0.00002 2.92124 R18 2.90056 -0.00000 0.00017 -0.00017 -0.00000 2.90056 R19 2.89458 -0.00001 0.00005 -0.00006 -0.00001 2.89457 R20 2.85022 -0.00001 -0.00000 -0.00001 -0.00001 2.85020 R21 2.06441 0.00000 -0.00006 0.00005 -0.00001 2.06440 R22 2.06146 0.00000 0.00001 -0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00005 0.00004 -0.00001 2.05681 R24 2.63045 -0.00001 -0.00000 -0.00004 -0.00004 2.63041 R25 2.63390 0.00001 0.00010 -0.00006 0.00004 2.63394 R26 2.05916 0.00000 0.00003 -0.00002 0.00001 2.05917 R27 2.06276 0.00000 -0.00005 0.00004 -0.00000 2.06276 R28 2.06368 0.00000 -0.00003 0.00003 0.00000 2.06368 R29 2.61113 0.00002 -0.00004 0.00006 0.00001 2.61114 R30 2.62617 -0.00001 -0.00005 0.00002 -0.00003 2.62614 R31 2.04561 0.00000 -0.00001 0.00001 -0.00000 2.04561 R32 2.57987 -0.00001 -0.00003 0.00001 -0.00002 2.57985 R33 2.78640 -0.00001 0.00003 -0.00005 -0.00002 2.78638 R34 2.61524 -0.00002 0.00004 -0.00006 -0.00002 2.61522 R35 2.04538 -0.00000 0.00002 -0.00002 -0.00000 2.04538 R36 2.61320 0.00001 0.00004 -0.00001 0.00003 2.61323 R37 2.04677 -0.00000 0.00003 -0.00003 0.00000 2.04677 R38 2.04199 0.00000 -0.00003 0.00003 -0.00000 2.04199 R39 2.03962 -0.00000 0.00001 -0.00001 -0.00000 2.03962 R40 2.64473 -0.00001 0.00004 -0.00004 0.00000 2.64474 R41 2.64330 -0.00002 0.00011 -0.00012 -0.00001 2.64329 R42 2.04227 -0.00000 -0.00002 0.00002 -0.00000 2.04226 R43 2.61406 0.00001 -0.00002 0.00004 0.00002 2.61408 R44 2.04788 0.00000 -0.00004 0.00002 -0.00001 2.04786 R45 2.61579 0.00001 -0.00007 0.00007 -0.00000 2.61579 R46 2.04568 0.00001 -0.00004 0.00004 0.00000 2.04568 R47 2.64304 -0.00002 0.00007 -0.00008 -0.00001 2.64303 R48 2.04795 -0.00000 -0.00000 -0.00001 -0.00001 2.04794 R49 2.64099 -0.00000 0.00005 -0.00004 0.00001 2.64100 R50 2.04820 -0.00001 0.00001 -0.00002 -0.00001 2.04819 R51 2.70909 0.00001 -0.00008 0.00008 -0.00001 2.70908 A1 1.56150 -0.00000 -0.00005 0.00003 -0.00002 1.56148 A2 1.87769 -0.00000 -0.00003 0.00007 0.00004 1.87772 A3 2.10175 -0.00002 -0.00005 0.00003 -0.00002 2.10173 A4 1.90722 0.00001 0.00008 -0.00007 0.00001 1.90724 A5 2.27390 0.00001 -0.00003 0.00003 0.00001 2.27391 A6 1.95696 0.00000 -0.00001 0.00002 0.00001 1.95696 A7 1.79642 -0.00001 -0.00015 0.00016 0.00001 1.79643 A8 1.79434 -0.00001 -0.00015 0.00015 -0.00001 1.79433 A9 1.87241 0.00001 -0.00004 0.00008 0.00004 1.87245 A10 1.90341 -0.00001 0.00001 -0.00002 -0.00001 1.90340 A11 1.92892 -0.00000 0.00004 -0.00008 -0.00004 1.92888 A12 1.92200 0.00000 -0.00020 0.00018 -0.00001 1.92198 A13 1.91023 -0.00000 0.00007 -0.00006 0.00001 1.91025 A14 1.92616 0.00001 0.00011 -0.00010 0.00002 1.92618 A15 1.94374 0.00000 0.00009 -0.00006 0.00003 1.94377 A16 1.97312 -0.00000 -0.00009 0.00009 -0.00000 1.97312 A17 1.85464 -0.00000 -0.00010 0.00007 -0.00003 1.85461 A18 1.91812 -0.00000 -0.00010 0.00005 -0.00005 1.91807 A19 1.89915 -0.00000 0.00011 -0.00010 0.00001 1.89916 A20 1.87128 0.00000 0.00010 -0.00005 0.00005 1.87133 A21 1.94790 -0.00002 -0.00008 0.00002 -0.00006 1.94784 A22 1.89159 -0.00000 0.00000 -0.00004 -0.00003 1.89156 A23 1.87528 0.00001 0.00000 0.00006 0.00006 1.87534 A24 1.89861 0.00001 0.00003 -0.00001 0.00002 1.89863 A25 1.94263 0.00000 0.00005 -0.00003 0.00002 1.94265 A26 1.90685 -0.00000 -0.00000 -0.00000 -0.00001 1.90684 A27 2.14011 0.00002 0.00018 -0.00009 0.00009 2.14020 A28 2.11243 -0.00001 -0.00009 0.00004 -0.00006 2.11237 A29 2.03064 -0.00001 -0.00008 0.00005 -0.00003 2.03061 A30 1.92519 0.00000 0.00007 -0.00005 0.00002 1.92521 A31 1.93318 0.00000 0.00002 0.00000 0.00002 1.93319 A32 1.91983 0.00000 -0.00007 0.00006 -0.00001 1.91982 A33 1.89892 -0.00000 0.00001 -0.00001 0.00000 1.89892 A34 1.89608 -0.00000 -0.00001 -0.00002 -0.00002 1.89606 A35 1.88982 -0.00000 -0.00003 0.00002 -0.00001 1.88981 A36 1.98293 -0.00000 0.00000 -0.00001 -0.00001 1.98291 A37 2.10997 -0.00001 0.00003 -0.00004 -0.00002 2.10996 A38 2.18992 0.00001 -0.00003 0.00006 0.00003 2.18995 A39 2.07794 0.00000 0.00006 -0.00005 0.00001 2.07794 A40 2.04420 -0.00001 -0.00011 0.00007 -0.00004 2.04416 A41 2.16105 0.00000 0.00006 -0.00002 0.00003 2.16108 A42 2.13099 0.00000 0.00005 -0.00004 0.00001 2.13100 A43 2.05969 0.00000 -0.00003 0.00003 0.00001 2.05970 A44 2.09248 -0.00000 -0.00002 0.00000 -0.00002 2.09246 A45 2.00018 -0.00001 -0.00001 -0.00001 -0.00002 2.00016 A46 2.07569 -0.00001 0.00007 -0.00008 -0.00001 2.07568 A47 2.20731 0.00001 -0.00006 0.00009 0.00003 2.20734 A48 2.04471 -0.00000 0.00002 -0.00001 0.00000 2.04472 A49 2.11252 -0.00000 0.00002 -0.00002 -0.00000 2.11251 A50 2.12596 0.00000 -0.00004 0.00004 0.00000 2.12596 A51 2.06716 0.00000 0.00001 0.00001 0.00002 2.06718 A52 2.12241 -0.00000 0.00003 -0.00003 0.00000 2.12241 A53 2.09361 -0.00000 -0.00004 0.00002 -0.00002 2.09360 A54 1.92774 -0.00000 0.00003 -0.00004 -0.00001 1.92773 A55 2.14381 -0.00000 -0.00011 0.00004 -0.00006 2.14375 A56 2.21162 0.00001 0.00007 -0.00000 0.00007 2.21170 A57 1.92319 0.00001 0.00007 -0.00002 0.00005 1.92323 A58 2.10975 -0.00001 -0.00004 -0.00001 -0.00005 2.10970 A59 2.25023 0.00000 -0.00003 0.00003 0.00000 2.25024 A60 2.06828 0.00000 0.00004 -0.00001 0.00003 2.06831 A61 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A62 2.13182 -0.00000 -0.00005 0.00002 -0.00003 2.13179 A63 2.12162 0.00001 -0.00010 0.00012 0.00002 2.12164 A64 2.08703 -0.00000 0.00005 -0.00007 -0.00001 2.08702 A65 2.07453 -0.00001 0.00005 -0.00006 -0.00001 2.07452 A66 1.99903 0.00001 0.00019 -0.00020 -0.00000 1.99902 A67 2.12561 0.00000 -0.00013 0.00014 0.00001 2.12562 A68 2.15854 -0.00001 -0.00007 0.00006 -0.00001 2.15853 A69 2.10862 0.00000 -0.00003 0.00003 0.00000 2.10862 A70 2.10062 0.00000 0.00004 -0.00002 0.00002 2.10064 A71 2.07392 -0.00000 -0.00001 -0.00001 -0.00002 2.07390 A72 2.10875 0.00001 0.00000 0.00002 0.00002 2.10876 A73 2.07513 -0.00000 0.00002 -0.00003 -0.00002 2.07512 A74 2.09931 -0.00000 -0.00002 0.00002 -0.00000 2.09930 A75 2.09018 0.00000 -0.00006 0.00006 -0.00001 2.09017 A76 2.09881 -0.00000 -0.00001 0.00001 0.00000 2.09881 A77 2.09420 -0.00000 0.00008 -0.00007 0.00001 2.09420 A78 2.09006 0.00000 -0.00008 0.00006 -0.00001 2.09005 A79 2.09964 0.00000 0.00001 0.00000 0.00002 2.09966 A80 2.09348 -0.00000 0.00007 -0.00007 -0.00000 2.09348 A81 2.09423 -0.00001 0.00012 -0.00011 0.00001 2.09424 A82 2.09396 0.00001 -0.00007 0.00006 -0.00001 2.09395 A83 2.09500 -0.00000 -0.00005 0.00005 -0.00000 2.09500 A84 3.14166 -0.00001 0.00013 -0.00021 -0.00009 3.14157 A85 3.14072 0.00003 0.00000 0.00071 0.00071 3.14143 D1 0.00663 0.00000 -0.00003 0.00000 -0.00003 0.00661 D2 3.12055 0.00000 -0.00016 0.00016 -0.00000 3.12055 D3 -0.00445 -0.00000 -0.00008 0.00010 0.00002 -0.00443 D4 3.13138 -0.00000 0.00005 -0.00001 0.00004 3.13142 D5 -2.81768 0.00000 0.00046 -0.00001 0.00045 -2.81724 D6 -0.73634 0.00001 0.00020 0.00024 0.00045 -0.73589 D7 1.38404 0.00001 0.00037 0.00006 0.00043 1.38447 D8 3.11685 0.00000 0.00032 -0.00019 0.00013 3.11698 D9 -0.00061 0.00000 -0.00007 -0.00004 -0.00011 -0.00073 D10 -0.97649 0.00000 -0.00025 0.00013 -0.00012 -0.97661 D11 1.11390 -0.00000 -0.00026 0.00011 -0.00016 1.11374 D12 -3.11071 -0.00000 -0.00027 0.00012 -0.00015 -3.11087 D13 2.13525 0.00000 0.00022 -0.00005 0.00017 2.13542 D14 -2.05755 -0.00000 0.00021 -0.00008 0.00014 -2.05741 D15 0.00103 -0.00000 0.00021 -0.00007 0.00014 0.00117 D16 -0.00390 0.00001 0.00007 0.00005 0.00013 -0.00377 D17 -3.13991 -0.00000 -0.00006 -0.00000 -0.00006 -3.13997 D18 -3.11822 0.00001 -0.00036 0.00022 -0.00014 -3.11836 D19 0.02895 -0.00000 -0.00049 0.00016 -0.00033 0.02862 D20 -0.00682 0.00000 0.00013 -0.00011 0.00003 -0.00680 D21 -3.11926 -0.00000 0.00027 -0.00027 -0.00000 -3.11926 D22 0.00332 -0.00000 -0.00020 0.00019 -0.00001 0.00332 D23 -3.13370 -0.00000 -0.00007 0.00004 -0.00004 -3.13374 D24 0.00497 -0.00001 0.00004 0.00002 0.00006 0.00503 D25 -3.13984 0.00000 0.00008 -0.00003 0.00005 -3.13980 D26 0.00645 -0.00001 -0.00005 -0.00004 -0.00009 0.00636 D27 -3.14100 -0.00000 0.00009 0.00002 0.00011 -3.14088 D28 -0.00724 0.00001 0.00000 0.00001 0.00001 -0.00723 D29 3.13764 0.00000 -0.00004 0.00006 0.00003 3.13767 D30 -0.91620 -0.00000 -0.00001 0.00001 0.00001 -0.91619 D31 1.25348 -0.00000 -0.00013 0.00009 -0.00004 1.25344 D32 -2.98180 -0.00000 -0.00012 0.00013 0.00000 -2.98180 D33 -2.98556 0.00001 0.00011 -0.00011 0.00001 -2.98555 D34 -0.81588 0.00001 -0.00001 -0.00003 -0.00004 -0.81592 D35 1.23203 0.00001 -0.00001 0.00000 -0.00000 1.23202 D36 1.17723 -0.00000 0.00005 -0.00007 -0.00001 1.17721 D37 -2.93628 -0.00000 -0.00007 0.00001 -0.00006 -2.93634 D38 -0.88837 -0.00000 -0.00006 0.00004 -0.00002 -0.88839 D39 1.16647 -0.00001 0.00003 -0.00017 -0.00014 1.16634 D40 -0.91977 -0.00000 0.00006 -0.00013 -0.00007 -0.91984 D41 -3.02166 -0.00000 0.00001 -0.00010 -0.00009 -3.02175 D42 -3.06647 -0.00001 -0.00012 0.00002 -0.00011 -3.06657 D43 1.13048 0.00000 -0.00010 0.00005 -0.00004 1.13043 D44 -0.97142 -0.00000 -0.00014 0.00008 -0.00006 -0.97148 D45 -0.95558 -0.00000 -0.00009 -0.00000 -0.00009 -0.95567 D46 -3.04183 0.00001 -0.00006 0.00004 -0.00003 -3.04185 D47 1.13946 0.00000 -0.00011 0.00007 -0.00004 1.13942 D48 -3.09664 0.00000 -0.00005 -0.00002 -0.00007 -3.09671 D49 0.04931 0.00000 -0.00007 0.00002 -0.00005 0.04926 D50 1.12812 -0.00000 -0.00007 -0.00003 -0.00010 1.12802 D51 -2.00912 -0.00000 -0.00009 0.00001 -0.00007 -2.00920 D52 -0.98977 -0.00001 0.00006 -0.00016 -0.00010 -0.98987 D53 2.15618 -0.00001 0.00004 -0.00011 -0.00007 2.15610 D54 1.12617 -0.00000 -0.00003 -0.00019 -0.00022 1.12594 D55 -0.97723 -0.00000 -0.00011 -0.00014 -0.00025 -0.97747 D56 -3.06576 -0.00000 -0.00004 -0.00021 -0.00025 -3.06601 D57 -1.07420 -0.00000 0.00009 -0.00029 -0.00020 -1.07440 D58 3.10559 -0.00000 0.00002 -0.00024 -0.00023 3.10537 D59 1.01706 -0.00000 0.00008 -0.00031 -0.00023 1.01683 D60 -3.11835 -0.00000 -0.00004 -0.00020 -0.00024 -3.11859 D61 1.06144 -0.00000 -0.00011 -0.00015 -0.00026 1.06118 D62 -1.02709 -0.00000 -0.00005 -0.00022 -0.00026 -1.02736 D63 1.94271 0.00000 0.00010 0.00001 0.00011 1.94282 D64 -1.23002 0.00000 -0.00005 0.00019 0.00014 -1.22988 D65 -2.15687 0.00000 0.00008 0.00003 0.00011 -2.15676 D66 0.95359 0.00000 -0.00007 0.00020 0.00013 0.95372 D67 -0.09540 -0.00000 0.00021 -0.00009 0.00012 -0.09528 D68 3.01506 0.00000 0.00007 0.00008 0.00015 3.01521 D69 -0.00091 -0.00000 0.00009 -0.00005 0.00004 -0.00087 D70 -3.14150 0.00000 0.00006 -0.00001 0.00005 -3.14145 D71 3.13652 -0.00000 0.00011 -0.00010 0.00001 3.13653 D72 -0.00406 -0.00000 0.00008 -0.00006 0.00002 -0.00404 D73 3.14102 -0.00000 -0.00002 -0.00002 -0.00004 3.14098 D74 0.00759 -0.00000 -0.00007 0.00002 -0.00005 0.00754 D75 0.00352 0.00000 -0.00004 0.00002 -0.00002 0.00350 D76 -3.12992 0.00000 -0.00009 0.00007 -0.00002 -3.12994 D77 -3.13900 0.00000 -0.00008 0.00008 0.00000 -3.13900 D78 0.00272 0.00000 -0.00005 0.00006 0.00001 0.00273 D79 0.00161 0.00000 -0.00005 0.00005 -0.00001 0.00160 D80 -3.13986 0.00000 -0.00002 0.00002 0.00000 -3.13986 D81 -0.00063 -0.00000 -0.00003 0.00002 -0.00001 -0.00064 D82 -3.14087 -0.00000 0.00002 -0.00002 0.00000 -3.14086 D83 3.13265 0.00000 0.00003 -0.00003 0.00000 3.13266 D84 -0.00758 0.00000 0.00008 -0.00007 0.00001 -0.00757 D85 0.00172 0.00000 0.00017 -0.00018 -0.00002 0.00171 D86 -3.13351 0.00000 0.00003 -0.00006 -0.00003 -3.13355 D87 3.13835 0.00000 0.00004 -0.00002 0.00002 3.13837 D88 0.00311 0.00000 -0.00011 0.00011 0.00000 0.00311 D89 -3.03012 -0.00001 -0.00037 -0.00018 -0.00055 -3.03067 D90 0.11207 -0.00001 -0.00044 -0.00011 -0.00055 0.11151 D91 0.11663 -0.00001 -0.00023 -0.00035 -0.00058 0.11605 D92 -3.02436 -0.00001 -0.00030 -0.00029 -0.00059 -3.02495 D93 -3.14143 0.00000 -0.00006 0.00005 -0.00000 -3.14143 D94 0.00159 0.00000 -0.00002 0.00000 -0.00001 0.00158 D95 0.00004 0.00000 -0.00009 0.00008 -0.00001 0.00003 D96 -3.14013 0.00000 -0.00005 0.00002 -0.00003 -3.14015 D97 3.14097 -0.00000 0.00010 -0.00009 0.00001 3.14098 D98 -0.00206 -0.00000 0.00006 -0.00003 0.00002 -0.00203 D99 -0.00195 0.00000 0.00005 -0.00005 0.00000 -0.00195 D100 3.13820 0.00000 0.00001 0.00001 0.00001 3.13822 D101 -3.13583 -0.00000 -0.00009 0.00004 -0.00005 -3.13588 D102 0.01302 -0.00000 -0.00012 0.00003 -0.00009 0.01293 D103 0.00517 -0.00000 -0.00001 -0.00003 -0.00004 0.00513 D104 -3.12916 -0.00000 -0.00005 -0.00004 -0.00008 -3.12924 D105 3.13701 0.00000 0.00009 -0.00004 0.00005 3.13706 D106 -0.00277 0.00000 0.00008 -0.00003 0.00005 -0.00273 D107 -0.00400 0.00000 0.00001 0.00002 0.00004 -0.00397 D108 3.13940 0.00000 0.00001 0.00003 0.00004 3.13944 D109 -0.00290 0.00000 0.00000 0.00002 0.00002 -0.00288 D110 -3.14087 -0.00000 0.00000 -0.00001 -0.00000 -3.14087 D111 3.13154 0.00000 0.00003 0.00003 0.00006 3.13160 D112 -0.00642 0.00000 0.00004 0.00000 0.00004 -0.00638 D113 0.00058 -0.00000 -0.00000 -0.00001 -0.00001 0.00057 D114 -3.13974 -0.00000 -0.00001 -0.00001 -0.00001 -3.13975 D115 3.14034 -0.00000 0.00000 -0.00002 -0.00001 3.14033 D116 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D117 -0.00060 -0.00000 0.00001 -0.00000 0.00000 -0.00060 D118 -3.14081 -0.00000 0.00001 -0.00003 -0.00002 -3.14082 D119 3.13737 0.00000 0.00001 0.00002 0.00003 3.13740 D120 -0.00284 -0.00000 0.00001 -0.00000 0.00001 -0.00283 D121 0.00175 0.00000 -0.00001 -0.00000 -0.00001 0.00175 D122 -3.14123 0.00000 -0.00001 0.00002 0.00001 -3.14122 D123 -3.14110 -0.00000 -0.00000 -0.00000 -0.00001 -3.14111 D124 -0.00090 0.00000 -0.00001 0.00002 0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002075 0.000006 NO RMS Displacement 0.000344 0.000004 NO Predicted change in Energy=-5.064284D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750093 -1.735465 2.565693 2 9 0 -3.545183 -1.105856 1.738804 3 9 0 -7.010963 -1.100359 -1.401919 4 8 0 -0.865756 0.263090 -1.274591 5 7 0 -2.120558 2.042456 0.699672 6 7 0 1.542568 -1.025763 0.240445 7 7 0 -1.829484 2.733221 -0.427447 8 7 0 -3.467999 3.764132 0.717119 9 7 0 8.635884 0.981130 -1.648320 10 6 0 -1.556067 -0.220562 -0.145253 11 6 0 -0.890658 -1.571200 0.261221 12 6 0 -1.423990 0.804512 1.004284 13 6 0 -3.034750 -0.459745 -0.480267 14 6 0 -0.808164 -2.532954 -0.928084 15 6 0 0.475867 -1.395224 0.874816 16 6 0 -3.959270 -0.888203 0.468005 17 6 0 -3.520496 -0.259315 -1.771242 18 6 0 2.648876 -0.981513 1.065094 19 6 0 -5.295047 -1.111298 0.193810 20 6 0 -4.854427 -0.469751 -2.099253 21 6 0 -3.099427 2.671714 1.363729 22 6 0 2.405753 -1.333363 2.361575 23 6 0 -5.718286 -0.892108 -1.105437 24 6 0 3.945480 -0.568326 0.497458 25 6 0 -2.665366 3.752835 -0.372970 26 6 0 5.125909 -0.628950 1.246865 27 6 0 4.005451 -0.102941 -0.820258 28 6 0 6.333060 -0.230999 0.700994 29 6 0 5.207995 0.296617 -1.377304 30 6 0 6.378969 0.235036 -0.616912 31 6 0 7.627636 0.647744 -1.187587 32 1 0 -1.534421 -2.011347 1.026237 33 1 0 -0.367412 1.031867 1.152495 34 1 0 -1.840786 0.415077 1.931256 35 1 0 -0.151811 -2.127398 -1.697561 36 1 0 -1.796501 -2.699211 -1.360593 37 1 0 -0.410356 -3.496403 -0.602366 38 1 0 -1.062103 1.216144 -1.354537 39 1 0 -2.822158 0.063385 -2.532803 40 1 0 -5.975663 -1.443163 0.967212 41 1 0 -5.223235 -0.312148 -3.105363 42 1 0 -3.501240 2.307583 2.298393 43 1 0 3.092051 -1.373035 3.193651 44 1 0 -2.690891 4.509899 -1.143785 45 1 0 5.109234 -0.996343 2.266233 46 1 0 3.093054 -0.057726 -1.401080 47 1 0 7.241730 -0.282411 1.289328 48 1 0 5.244455 0.657458 -2.398677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419224 0.000000 3 F 8.739525 4.677157 0.000000 4 O 4.620928 4.258391 6.295933 0.000000 5 N 5.098564 3.608493 6.181426 2.939113 0.000000 6 N 2.557044 5.304404 8.710098 3.123540 4.800348 7 N 5.965087 4.730199 6.518716 2.783518 1.353617 8 N 7.173221 4.976604 6.380140 4.795402 2.186338 9 N 9.344704 12.814308 15.786612 9.536058 11.060764 10 C 3.868144 2.879236 5.666493 1.409203 2.480685 11 C 2.833662 3.073483 6.359706 2.392480 3.842317 12 C 3.690002 2.947624 6.374371 2.407911 1.452756 13 C 5.022985 2.366913 4.131597 2.420326 2.913591 14 C 3.907766 4.079237 6.383695 2.818021 5.030541 15 C 1.746433 4.122991 7.830906 3.028186 4.311582 16 C 5.224581 1.354168 3.585311 3.732552 3.467462 17 C 6.263063 3.610771 3.609309 2.750858 3.655598 18 C 2.534880 6.231830 9.970594 4.401794 5.659100 19 C 6.523736 2.334322 2.343254 4.864542 4.503270 20 C 7.400972 4.104806 2.352571 4.138432 4.649645 21 C 5.973839 3.822226 6.097331 4.213252 1.339822 22 C 1.715973 5.987758 10.143605 5.145205 5.886048 23 C 7.485210 3.585774 1.342491 4.991007 4.981339 24 C 3.981245 7.611827 11.132580 5.194170 6.607109 25 C 7.100883 5.370339 6.595183 4.028628 2.091118 26 C 4.702281 8.698119 12.431490 6.561518 7.742552 27 C 4.972641 8.035341 11.076757 4.906022 6.666401 28 C 6.075364 9.971063 13.536653 7.481311 8.753985 29 C 6.288837 9.396551 12.298580 6.074711 7.814695 30 C 6.759889 10.287671 13.479235 7.274569 8.788749 31 C 8.189469 11.682070 14.744164 8.502542 10.026677 32 H 2.768581 2.317505 6.059567 3.303632 4.108956 33 H 3.302131 3.874512 7.430221 2.594246 2.073610 34 H 3.426367 2.292432 6.335403 3.354286 2.059959 35 H 4.375200 4.936307 6.941915 2.530425 5.197150 36 H 4.778040 3.899094 5.454233 3.106269 5.180068 37 H 3.805804 4.585077 7.067413 3.846175 5.941300 38 H 5.231085 4.596317 6.384150 0.976348 2.454158 39 H 6.480085 4.487373 4.492136 2.334628 3.854589 40 H 6.919275 2.572229 2.608092 5.835078 5.204128 41 H 8.358669 5.187657 2.592098 4.761329 5.445095 42 H 5.872948 3.459282 6.133884 4.887939 2.128963 43 H 2.451623 6.800062 11.102455 6.189211 6.712436 44 H 8.037734 6.369917 7.085524 4.624242 3.132394 45 H 4.431488 8.671165 12.663543 7.058619 7.997393 46 H 4.903017 7.417792 10.157670 3.973802 6.000473 47 H 6.773613 10.827631 14.527598 8.520715 9.664633 48 H 7.111283 9.873487 12.420898 6.225252 8.109340 6 7 8 9 10 6 N 0.000000 7 N 5.093798 0.000000 8 N 6.948100 2.248898 0.000000 9 N 7.609874 10.681024 12.642958 0.000000 10 C 3.224694 2.979802 4.502994 10.372036 0.000000 11 C 2.493696 4.459114 5.942752 10.045682 1.559556 12 C 3.568448 2.436021 3.608295 10.405218 1.545851 13 C 4.668152 3.413282 4.411641 11.817113 1.534910 14 C 3.027049 5.387609 7.030982 10.102354 2.553300 15 C 1.294904 4.904548 6.495991 8.865615 2.559127 16 C 5.508259 4.295641 4.684829 12.907793 2.568504 17 C 5.501722 3.690607 4.731049 12.220122 2.550358 18 C 1.380551 6.006882 7.749735 6.859945 4.441343 19 C 6.838309 5.213100 5.232760 14.207129 3.858542 20 C 6.834096 4.712138 5.270664 13.575598 3.841795 21 C 6.039968 2.196554 1.321865 12.233071 3.608912 22 C 2.310606 6.500230 7.949193 7.762130 4.818562 23 C 7.385747 5.359614 5.483254 14.486060 4.324002 24 C 2.459531 6.716091 8.589419 5.385635 5.549868 25 C 6.396717 1.319576 1.353751 11.705858 4.131620 26 C 3.743083 7.904746 9.666181 4.826425 6.837658 27 C 2.835928 6.499583 8.553961 4.827194 5.603566 28 C 4.877763 8.757118 10.584049 3.505928 7.934392 29 C 4.219142 7.507688 9.575131 3.506056 6.894777 30 C 5.071040 8.582279 10.544996 2.591163 7.962087 31 C 6.470545 9.714121 11.681305 1.157577 9.283362 32 H 3.325162 4.971035 6.098397 10.933584 2.140040 33 H 2.951897 2.743807 4.155535 9.429023 2.160006 34 H 4.047461 3.307174 3.916392 11.085774 2.190203 35 H 2.800069 5.296545 7.178991 9.321424 2.831540 36 H 4.063635 5.512093 6.991824 11.066270 2.771022 37 H 3.260108 6.391615 7.987841 10.147747 3.500392 38 H 3.788723 1.936464 4.070914 9.705281 1.941775 39 H 5.284693 3.542026 4.967357 11.528715 2.717352 40 H 7.564801 6.047980 5.785054 15.040462 4.718598 41 H 7.581541 5.288011 5.857327 13.995382 4.713678 42 H 6.386418 3.225855 2.150132 12.831437 4.018286 43 H 3.353046 7.361739 8.692408 7.727927 5.837935 44 H 7.105056 2.100416 2.150124 11.874451 4.966100 45 H 4.101925 8.325345 9.931305 5.627734 7.130451 46 H 2.456768 5.741840 7.882943 5.644759 4.818500 47 H 5.842361 9.712275 11.462994 3.488549 8.914207 48 H 4.847903 7.631196 9.760454 3.488494 7.217751 11 12 13 14 15 11 C 0.000000 12 C 2.545701 0.000000 13 C 2.526315 2.529187 0.000000 14 C 1.531738 3.905376 3.075130 0.000000 15 C 1.508263 2.909477 3.877603 2.488697 0.000000 16 C 3.150496 3.095242 1.391953 3.818866 4.482522 17 C 3.573234 3.637391 1.393821 3.638282 4.925732 18 C 3.677260 4.447675 5.913035 4.281454 2.220209 19 C 4.428849 4.394574 2.447007 4.838582 5.817889 20 C 4.743046 4.798289 2.435659 4.690489 6.173623 21 C 4.908819 2.534311 3.634631 6.131139 5.437072 22 C 3.915914 4.591261 6.199867 4.752908 2.436953 23 C 5.063093 5.076458 2.789111 5.180070 6.522428 24 C 4.944673 5.565318 7.049210 5.337515 3.586694 25 C 5.647755 3.482880 4.230105 6.577879 6.158476 26 C 6.169149 6.709309 8.343139 6.600670 4.727418 27 C 5.224678 5.799246 7.057431 5.393280 4.123255 28 C 7.360139 7.831736 9.444765 7.677888 5.974307 29 C 6.585368 7.064923 8.325839 6.663515 5.507032 30 C 7.541954 7.989915 9.440313 7.708013 6.303142 31 C 8.920991 9.314548 10.743059 9.019251 7.718485 32 H 1.092433 2.818109 2.632111 2.149161 2.108031 33 H 2.800734 1.090877 3.464897 4.151026 2.584375 34 H 2.763522 1.088419 2.829542 4.234739 3.124121 35 H 2.166120 4.185033 3.546013 1.089664 2.747213 36 H 2.173302 4.243522 2.706186 1.091566 3.443994 37 H 2.163996 4.701771 4.015426 1.092052 2.717060 38 H 3.226353 2.421660 2.732085 3.781809 3.762261 39 H 3.769500 3.874935 2.128794 3.656811 4.961489 40 H 5.135377 5.076529 3.422174 5.610957 6.452370 41 H 5.629416 5.707048 3.420874 5.400498 7.035243 42 H 5.100016 2.872091 3.949262 6.410430 5.617360 43 H 4.949787 5.470801 7.202046 5.791873 3.495984 44 H 6.495741 4.466445 5.025521 7.293351 6.998113 45 H 6.352105 6.893374 8.611369 6.897857 4.854197 46 H 4.574256 5.189694 6.209630 4.644349 3.717294 47 H 8.297814 8.738270 10.429236 8.647696 6.869285 48 H 7.048516 7.487985 8.571679 6.998254 6.137482 16 17 18 19 20 16 C 0.000000 17 C 2.366908 0.000000 18 C 6.635722 6.828435 0.000000 19 C 1.381758 2.781427 7.992614 0.000000 20 C 2.750858 1.389692 8.159322 2.421542 0.000000 21 C 3.770233 4.312340 6.817495 4.527762 4.994103 22 C 6.655621 7.304396 1.365200 8.003177 8.564755 23 C 2.360058 2.382016 8.644570 1.383915 1.382862 24 C 7.911274 7.809180 1.474489 9.261445 9.175564 25 C 4.890875 4.334024 7.261077 5.558440 5.059869 26 C 9.122187 9.165475 2.508592 10.485128 10.527533 27 C 8.106358 7.587404 2.483292 9.409802 8.959230 28 C 10.315922 10.159003 3.777440 11.672405 11.535088 29 C 9.425906 8.755044 3.761385 10.712820 10.117354 30 C 10.455519 9.978791 4.268809 11.779326 11.352675 31 C 11.804935 11.200190 5.702377 13.114809 12.565103 32 H 2.730012 3.852272 4.308369 3.955418 4.813277 33 H 4.129968 4.489692 3.627579 5.458371 5.741256 34 H 2.885760 4.121253 4.780979 4.156977 5.109790 35 H 4.552145 3.852688 4.097457 5.573385 5.002374 36 H 3.361710 3.015607 5.347505 4.144571 3.855777 37 H 4.532460 4.638748 4.296975 5.493890 5.581313 38 H 4.017899 2.897296 4.945267 5.072690 4.216464 39 H 3.347147 1.082491 6.630903 3.863869 2.145301 40 H 2.150123 3.863738 8.637440 1.082369 3.407038 41 H 3.833851 2.163790 8.933694 3.395341 1.083105 42 H 3.711220 4.811576 7.082591 4.397244 5.374382 43 H 7.575311 8.343640 2.209174 8.911283 9.590478 44 H 5.774614 4.881327 7.971691 6.337874 5.512778 45 H 9.245706 9.555975 2.737940 10.609298 10.890789 46 H 7.342918 6.626969 2.670710 8.603135 7.988721 47 H 11.247398 11.188974 4.651165 12.611820 12.563224 48 H 9.762965 8.835073 4.628279 10.996844 10.166005 21 22 23 24 25 21 C 0.000000 22 C 6.880651 0.000000 23 C 5.065178 8.843919 0.000000 24 C 7.802500 2.535937 9.801147 0.000000 25 C 2.091257 7.685272 5.606454 7.945651 0.000000 26 C 8.863644 3.022916 11.099511 1.399535 9.084485 27 C 7.933965 3.767895 9.759876 1.398769 7.717958 28 C 9.891248 4.404143 12.203901 2.419867 9.899293 29 C 9.064635 4.948597 10.994116 2.420083 8.657017 30 C 9.985005 5.207466 12.159469 2.794472 9.707441 31 C 11.210511 6.617356 13.434713 4.228058 10.781979 32 H 4.949162 4.215183 4.827158 5.691330 6.038428 33 H 3.193372 3.840134 6.118152 4.646583 3.874443 34 H 2.645501 4.612517 5.095610 6.041832 4.138843 35 H 6.410258 4.862942 5.732556 4.902714 6.530669 36 H 6.161686 5.777457 4.325636 6.400263 6.584772 37 H 7.010157 4.625382 5.933764 5.362514 7.595337 38 H 3.695720 5.686431 5.117306 5.629396 3.157330 39 H 4.697150 7.296362 3.367180 7.441939 4.278026 40 H 5.036086 8.497320 2.160042 9.970712 6.304962 41 H 5.778129 9.440962 2.140358 9.854506 5.525646 42 H 1.080575 6.939240 5.171013 8.183389 3.150178 43 H 7.618597 1.079319 9.815065 2.940299 8.493714 44 H 3.135834 8.509233 6.192599 8.516071 1.080720 45 H 9.036109 2.726074 11.340821 2.160113 9.484961 46 H 7.310324 4.032023 8.855694 2.142846 6.981174 47 H 10.755089 5.063683 13.193508 3.402069 10.825756 48 H 9.371942 5.889109 11.146987 3.402569 8.732131 26 27 28 29 30 26 C 0.000000 27 C 2.409380 0.000000 28 C 1.383313 2.783590 0.000000 29 C 2.783824 1.384218 2.421462 0.000000 30 C 2.406303 2.406068 1.398632 1.397559 0.000000 31 C 3.716873 3.717349 2.452520 2.452335 1.433586 32 H 6.805857 6.143431 8.072960 7.520896 8.388558 33 H 5.739668 4.929653 6.833375 6.166493 7.019928 34 H 7.077656 6.482103 8.291123 7.787548 8.607551 35 H 6.226501 4.706475 7.169585 5.891174 7.028512 36 H 7.681443 6.379280 8.742538 7.618282 8.717865 37 H 6.503243 5.573366 7.604950 6.823005 7.747179 38 H 6.961548 5.263605 7.810753 6.337205 7.541632 39 H 8.828192 7.041073 9.714017 8.116213 9.400044 40 H 11.134902 10.228093 12.371131 11.558451 12.568322 41 H 11.231519 9.509685 12.167288 10.590908 11.878675 42 H 9.173692 8.478621 10.281515 9.664652 10.507758 43 H 2.912081 4.308005 4.245200 5.306467 5.283002 44 H 9.655327 8.137810 10.359103 8.955371 10.040638 45 H 1.083683 3.397490 2.129196 3.867411 3.382462 46 H 3.386799 1.082527 3.866055 2.144550 3.390850 47 H 2.144433 3.867308 1.083726 3.403275 2.155426 48 H 3.867671 2.145867 3.403290 1.083853 2.154124 31 32 33 34 35 31 C 0.000000 32 H 9.793624 0.000000 33 H 8.339324 3.261748 0.000000 34 H 9.971576 2.607768 1.777000 0.000000 35 H 8.275342 3.056820 4.260311 4.741848 0.000000 36 H 10.002319 2.497759 4.720047 4.531778 1.773562 37 H 9.062326 2.474118 4.856605 4.874940 1.772137 38 H 8.709908 4.038300 2.608019 3.470517 3.482178 39 H 10.552216 4.316195 4.532676 4.584168 3.553577 40 H 13.930714 4.477828 6.132909 4.634614 6.440997 41 H 13.028589 5.793509 6.596571 6.110430 5.567439 42 H 11.779601 4.913239 3.572312 2.544303 6.845099 43 H 6.621958 5.148725 4.681640 5.396653 5.917403 44 H 11.017720 6.969439 4.771600 5.190966 7.127925 45 H 4.579765 6.834177 5.945393 7.099795 6.683527 46 H 4.594093 5.578713 4.436529 5.972502 3.860129 47 H 2.673803 8.948702 7.723024 9.131849 8.184738 48 H 2.673273 8.050200 6.651621 8.307087 6.112828 36 37 38 39 40 36 H 0.000000 37 H 1.769695 0.000000 38 H 3.983639 4.816496 0.000000 39 H 3.171433 4.713328 2.411422 0.000000 40 H 4.945880 6.136124 6.050248 4.946149 0.000000 41 H 4.526014 6.290332 4.766140 2.496803 4.293159 42 H 6.431353 7.187087 4.525984 5.370105 4.686460 43 H 6.811595 5.584380 6.681830 8.356641 9.337311 44 H 7.267614 8.342353 3.680515 4.660267 7.119339 45 H 7.983908 6.704106 7.489357 9.330635 11.169693 46 H 5.557592 4.973563 4.346290 6.023720 9.474697 47 H 9.723817 8.512501 8.842473 10.770798 13.272173 48 H 7.868920 7.242802 6.416777 8.089570 11.900961 41 42 43 44 45 41 H 0.000000 42 H 6.247307 0.000000 43 H 10.485564 7.603941 0.000000 44 H 5.789015 4.165988 9.320123 0.000000 45 H 11.665422 9.222647 2.251894 10.138485 0.000000 46 H 8.492937 7.922468 4.779288 7.374512 4.288959 47 H 13.217018 11.096742 4.694225 11.293504 2.451853 48 H 10.536226 10.063427 6.326917 8.909869 4.951236 46 47 48 46 H 0.000000 47 H 4.949777 0.000000 48 H 2.476936 4.298122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745717 0.0626637 0.0595665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7922257339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000011 -0.000048 -0.000028 Rot= 1.000000 -0.000010 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3208 2894. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2356. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 912. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776241 A.U. after 6 cycles NFock= 6 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 0.000001020 -0.000005963 -0.000009999 2 9 0.000002515 -0.000005501 -0.000001338 3 9 -0.000016845 -0.000000157 -0.000004215 4 8 -0.000002517 -0.000002741 -0.000003384 5 7 -0.000011851 0.000028320 0.000018539 6 7 -0.000006562 0.000002829 0.000007210 7 7 -0.000007878 -0.000005891 -0.000001514 8 7 -0.000011054 -0.000004838 -0.000001680 9 7 -0.000012418 0.000006435 0.000010097 10 6 0.000004402 -0.000019651 0.000010785 11 6 -0.000000061 0.000018977 -0.000008809 12 6 0.000003050 -0.000007642 -0.000013418 13 6 -0.000001220 -0.000001537 -0.000000275 14 6 -0.000002291 0.000006224 0.000005267 15 6 0.000001808 0.000000882 -0.000005968 16 6 0.000018927 0.000001098 0.000000757 17 6 0.000003405 0.000002980 0.000002184 18 6 0.000013743 0.000002239 0.000000237 19 6 -0.000028405 -0.000000999 -0.000020246 20 6 -0.000005393 0.000000909 -0.000002325 21 6 0.000013572 -0.000008542 -0.000006037 22 6 -0.000004136 -0.000004650 -0.000005850 23 6 0.000025465 0.000001405 0.000022918 24 6 -0.000003971 -0.000005072 -0.000007652 25 6 0.000018657 -0.000000056 0.000017642 26 6 -0.000006612 0.000004535 -0.000011587 27 6 -0.000001726 -0.000010158 0.000017478 28 6 -0.000006587 0.000002614 -0.000016264 29 6 0.000007639 0.000003922 0.000001650 30 6 -0.000002187 0.000004133 0.000013935 31 6 0.000021288 -0.000005750 -0.000023789 32 1 -0.000002191 -0.000007474 0.000002947 33 1 0.000001225 -0.000000069 0.000002867 34 1 0.000000660 -0.000003538 0.000003995 35 1 -0.000001463 0.000001829 -0.000002378 36 1 -0.000005188 0.000000627 -0.000006123 37 1 0.000003030 -0.000002490 -0.000006561 38 1 0.000002639 0.000007094 0.000001780 39 1 -0.000001399 0.000003787 0.000001195 40 1 0.000004422 -0.000000854 0.000001024 41 1 0.000001564 0.000004271 0.000003609 42 1 -0.000001574 -0.000001172 0.000007539 43 1 -0.000000676 -0.000005011 -0.000001931 44 1 -0.000003369 0.000002429 0.000008840 45 1 0.000001632 -0.000002819 0.000003192 46 1 -0.000003632 0.000002853 -0.000003524 47 1 0.000000155 -0.000000995 -0.000002306 48 1 0.000000389 0.000003176 0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028405 RMS 0.000008659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017383 RMS 0.000004399 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= -3.97D-08 DEPred=-5.06D-08 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.89D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00202 0.00317 0.00392 0.00566 0.00693 Eigenvalues --- 0.00761 0.01018 0.01269 0.01523 0.01541 Eigenvalues --- 0.01636 0.01726 0.01810 0.02024 0.02108 Eigenvalues --- 0.02120 0.02172 0.02179 0.02200 0.02209 Eigenvalues --- 0.02211 0.02218 0.02231 0.02236 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02309 0.02317 Eigenvalues --- 0.02430 0.02491 0.02525 0.02792 0.02964 Eigenvalues --- 0.03665 0.03926 0.04805 0.04948 0.05410 Eigenvalues --- 0.05590 0.05677 0.05877 0.05978 0.06315 Eigenvalues --- 0.06843 0.07914 0.08462 0.09365 0.12774 Eigenvalues --- 0.14956 0.15599 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16010 Eigenvalues --- 0.16036 0.16058 0.16093 0.16161 0.17087 Eigenvalues --- 0.17559 0.18985 0.19277 0.21977 0.22280 Eigenvalues --- 0.22765 0.22819 0.23489 0.23878 0.24079 Eigenvalues --- 0.24306 0.24593 0.24789 0.24926 0.24988 Eigenvalues --- 0.25010 0.25283 0.25736 0.25857 0.26668 Eigenvalues --- 0.27652 0.28005 0.29082 0.29329 0.31210 Eigenvalues --- 0.31418 0.32421 0.32703 0.33748 0.34566 Eigenvalues --- 0.34644 0.34724 0.34798 0.34955 0.35227 Eigenvalues --- 0.35403 0.35519 0.35536 0.35543 0.35629 Eigenvalues --- 0.35689 0.35715 0.35856 0.35935 0.36158 Eigenvalues --- 0.36246 0.40305 0.41404 0.42159 0.42695 Eigenvalues --- 0.43130 0.43619 0.44694 0.45957 0.46365 Eigenvalues --- 0.46838 0.47124 0.47473 0.47985 0.48060 Eigenvalues --- 0.48248 0.48757 0.49570 0.50853 0.52190 Eigenvalues --- 0.52874 0.53314 0.55829 0.56720 0.61276 Eigenvalues --- 0.63114 0.66357 1.30325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.13036282D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59060 -0.18528 -0.38275 -0.08871 0.06615 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052831 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30028 -0.00001 0.00014 -0.00008 0.00006 3.30034 R2 3.24272 -0.00000 -0.00003 0.00001 -0.00002 3.24270 R3 2.55901 0.00000 0.00003 -0.00001 0.00002 2.55903 R4 2.53694 0.00002 -0.00004 0.00004 0.00000 2.53694 R5 2.66301 0.00000 -0.00008 0.00004 -0.00004 2.66297 R6 1.84503 0.00000 -0.00002 0.00002 -0.00000 1.84503 R7 2.55796 -0.00000 -0.00003 0.00001 -0.00002 2.55794 R8 2.74531 0.00001 -0.00003 0.00005 0.00001 2.74533 R9 2.53190 -0.00001 0.00003 -0.00003 0.00000 2.53190 R10 2.44701 -0.00001 -0.00003 0.00000 -0.00002 2.44699 R11 2.60886 0.00000 0.00006 -0.00002 0.00004 2.60890 R12 2.49364 -0.00001 -0.00002 -0.00000 -0.00002 2.49362 R13 2.49796 -0.00000 -0.00000 -0.00001 -0.00001 2.49796 R14 2.55822 -0.00000 0.00006 -0.00003 0.00003 2.55825 R15 2.18750 -0.00001 0.00002 -0.00002 -0.00000 2.18750 R16 2.94713 -0.00002 0.00003 -0.00005 -0.00002 2.94711 R17 2.92124 0.00000 -0.00002 0.00003 0.00000 2.92124 R18 2.90056 -0.00000 -0.00001 0.00001 0.00000 2.90056 R19 2.89457 -0.00000 -0.00001 -0.00000 -0.00001 2.89455 R20 2.85020 -0.00000 -0.00001 -0.00001 -0.00002 2.85019 R21 2.06440 0.00001 -0.00001 0.00001 0.00000 2.06440 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05681 0.00000 -0.00001 0.00001 -0.00000 2.05681 R24 2.63041 -0.00001 -0.00005 0.00002 -0.00003 2.63038 R25 2.63394 -0.00000 0.00005 -0.00002 0.00002 2.63396 R26 2.05917 -0.00000 0.00001 -0.00001 0.00000 2.05917 R27 2.06276 0.00001 -0.00001 0.00002 0.00001 2.06277 R28 2.06368 0.00000 -0.00000 0.00001 0.00001 2.06369 R29 2.61114 0.00002 0.00001 0.00002 0.00003 2.61118 R30 2.62614 0.00000 -0.00004 0.00002 -0.00002 2.62612 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57985 -0.00000 -0.00002 0.00001 -0.00002 2.57984 R33 2.78638 -0.00001 -0.00001 -0.00000 -0.00002 2.78636 R34 2.61522 -0.00002 -0.00001 -0.00003 -0.00003 2.61518 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61323 0.00000 0.00004 -0.00002 0.00002 2.61325 R37 2.04677 -0.00000 0.00000 -0.00001 -0.00000 2.04677 R38 2.04199 0.00000 -0.00001 0.00001 0.00000 2.04199 R39 2.03962 -0.00000 -0.00000 0.00000 -0.00000 2.03962 R40 2.64474 -0.00001 0.00001 -0.00002 -0.00001 2.64473 R41 2.64329 -0.00001 0.00000 -0.00002 -0.00002 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00003 -0.00001 0.00002 2.61410 R44 2.04786 0.00001 -0.00002 0.00002 0.00000 2.04787 R45 2.61579 0.00001 -0.00001 0.00002 0.00001 2.61580 R46 2.04568 0.00000 -0.00000 0.00001 0.00001 2.04569 R47 2.64303 -0.00001 -0.00001 -0.00002 -0.00002 2.64301 R48 2.04794 -0.00000 -0.00001 0.00001 -0.00001 2.04794 R49 2.64100 -0.00001 0.00001 -0.00002 -0.00000 2.64100 R50 2.04819 -0.00000 -0.00001 0.00000 -0.00001 2.04818 R51 2.70908 0.00001 -0.00002 0.00003 0.00001 2.70910 A1 1.56148 0.00000 -0.00003 0.00002 -0.00001 1.56147 A2 1.87772 0.00000 0.00004 0.00001 0.00005 1.87777 A3 2.10173 -0.00001 -0.00000 -0.00003 -0.00003 2.10171 A4 1.90724 0.00000 -0.00000 0.00002 0.00002 1.90725 A5 2.27391 0.00001 0.00001 0.00001 0.00002 2.27392 A6 1.95696 0.00000 0.00000 0.00002 0.00002 1.95698 A7 1.79643 -0.00000 0.00003 -0.00004 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00001 -0.00001 1.79432 A9 1.87245 0.00000 0.00007 -0.00007 -0.00000 1.87245 A10 1.90340 -0.00000 0.00003 -0.00003 0.00000 1.90340 A11 1.92888 0.00000 -0.00005 0.00004 -0.00001 1.92887 A12 1.92198 0.00000 -0.00005 0.00005 0.00000 1.92199 A13 1.91025 -0.00000 -0.00000 -0.00000 -0.00001 1.91024 A14 1.92618 0.00000 -0.00000 0.00001 0.00001 1.92619 A15 1.94377 -0.00000 0.00005 -0.00004 0.00000 1.94377 A16 1.97312 -0.00000 -0.00000 0.00001 0.00000 1.97312 A17 1.85461 0.00000 -0.00006 0.00007 0.00001 1.85462 A18 1.91807 0.00001 -0.00006 0.00006 -0.00001 1.91807 A19 1.89916 -0.00000 0.00002 -0.00003 -0.00002 1.89914 A20 1.87133 -0.00000 0.00006 -0.00006 0.00001 1.87134 A21 1.94784 0.00001 -0.00009 0.00011 0.00003 1.94787 A22 1.89156 -0.00001 -0.00002 -0.00002 -0.00004 1.89152 A23 1.87534 -0.00000 0.00007 -0.00004 0.00002 1.87536 A24 1.89863 -0.00000 0.00002 0.00001 0.00002 1.89865 A25 1.94265 -0.00000 0.00002 -0.00004 -0.00002 1.94264 A26 1.90684 0.00000 -0.00001 -0.00001 -0.00002 1.90682 A27 2.14020 -0.00000 0.00009 -0.00004 0.00005 2.14025 A28 2.11237 0.00000 -0.00006 0.00003 -0.00002 2.11234 A29 2.03061 0.00000 -0.00003 0.00001 -0.00002 2.03058 A30 1.92521 -0.00000 0.00003 -0.00002 0.00001 1.92522 A31 1.93319 0.00000 0.00002 -0.00001 0.00002 1.93321 A32 1.91982 0.00000 -0.00002 0.00003 0.00001 1.91983 A33 1.89892 -0.00000 0.00000 -0.00001 -0.00001 1.89891 A34 1.89606 -0.00000 -0.00002 -0.00000 -0.00003 1.89603 A35 1.88981 -0.00000 -0.00001 0.00001 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00001 -0.00000 -0.00001 1.98290 A37 2.10996 -0.00001 -0.00002 -0.00001 -0.00003 2.10992 A38 2.18995 0.00001 0.00003 0.00002 0.00005 2.18999 A39 2.07794 -0.00000 -0.00000 0.00000 0.00000 2.07795 A40 2.04416 0.00000 -0.00004 0.00001 -0.00003 2.04413 A41 2.16108 0.00000 0.00004 -0.00001 0.00002 2.16111 A42 2.13100 -0.00000 0.00001 -0.00001 0.00000 2.13100 A43 2.05970 0.00000 0.00001 0.00000 0.00001 2.05971 A44 2.09246 0.00000 -0.00002 0.00001 -0.00001 2.09245 A45 2.00016 -0.00001 -0.00001 -0.00001 -0.00003 2.00014 A46 2.07568 -0.00000 -0.00001 -0.00000 -0.00001 2.07566 A47 2.20734 0.00001 0.00003 0.00001 0.00004 2.20737 A48 2.04472 -0.00000 0.00000 -0.00001 -0.00000 2.04471 A49 2.11251 -0.00000 -0.00000 -0.00002 -0.00002 2.11249 A50 2.12596 0.00001 -0.00000 0.00002 0.00002 2.12598 A51 2.06718 0.00000 0.00002 -0.00000 0.00001 2.06719 A52 2.12241 -0.00000 0.00000 -0.00001 -0.00001 2.12241 A53 2.09360 0.00000 -0.00002 0.00001 -0.00001 2.09359 A54 1.92773 0.00000 -0.00001 0.00000 -0.00000 1.92772 A55 2.14375 0.00000 -0.00009 0.00006 -0.00003 2.14372 A56 2.21170 -0.00000 0.00009 -0.00006 0.00003 2.21173 A57 1.92323 0.00000 0.00005 -0.00002 0.00003 1.92326 A58 2.10970 -0.00000 -0.00006 0.00002 -0.00004 2.10966 A59 2.25024 0.00000 0.00000 0.00000 0.00001 2.25024 A60 2.06831 0.00000 0.00003 -0.00001 0.00002 2.06833 A61 2.08309 -0.00000 0.00000 -0.00001 -0.00001 2.08308 A62 2.13179 0.00000 -0.00004 0.00002 -0.00001 2.13177 A63 2.12164 0.00001 0.00002 0.00001 0.00003 2.12167 A64 2.08702 -0.00000 -0.00002 0.00001 -0.00001 2.08701 A65 2.07452 -0.00001 -0.00001 -0.00002 -0.00002 2.07450 A66 1.99902 0.00000 -0.00003 0.00003 0.00001 1.99903 A67 2.12562 0.00000 0.00002 -0.00000 0.00002 2.12564 A68 2.15853 -0.00000 0.00001 -0.00003 -0.00002 2.15851 A69 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A70 2.10064 0.00000 0.00002 -0.00001 0.00002 2.10065 A71 2.07390 -0.00000 -0.00002 -0.00000 -0.00002 2.07388 A72 2.10876 0.00000 0.00002 -0.00000 0.00002 2.10878 A73 2.07512 -0.00000 -0.00002 0.00001 -0.00001 2.07511 A74 2.09930 -0.00000 -0.00000 -0.00001 -0.00001 2.09929 A75 2.09017 0.00001 -0.00001 0.00003 0.00001 2.09018 A76 2.09881 -0.00000 0.00000 -0.00001 -0.00001 2.09880 A77 2.09420 -0.00000 0.00001 -0.00001 -0.00000 2.09420 A78 2.09005 0.00000 -0.00002 0.00002 -0.00000 2.09005 A79 2.09966 -0.00000 0.00002 -0.00001 0.00001 2.09967 A80 2.09348 -0.00000 0.00000 -0.00001 -0.00001 2.09347 A81 2.09424 -0.00001 0.00002 -0.00004 -0.00002 2.09422 A82 2.09395 0.00001 -0.00002 0.00003 0.00001 2.09396 A83 2.09500 0.00000 -0.00001 0.00001 0.00001 2.09500 A84 3.14157 -0.00001 -0.00031 0.00023 -0.00008 3.14150 A85 3.14143 -0.00002 0.00007 -0.00044 -0.00037 3.14106 D1 0.00661 0.00000 -0.00006 0.00009 0.00003 0.00664 D2 3.12055 0.00000 -0.00006 0.00012 0.00006 3.12061 D3 -0.00443 -0.00000 0.00008 -0.00013 -0.00005 -0.00448 D4 3.13142 -0.00000 0.00006 -0.00003 0.00003 3.13145 D5 -2.81724 -0.00000 0.00042 -0.00002 0.00039 -2.81685 D6 -0.73589 0.00000 0.00042 -0.00002 0.00039 -0.73550 D7 1.38447 0.00000 0.00040 0.00000 0.00040 1.38488 D8 3.11698 0.00000 0.00019 0.00001 0.00020 3.11718 D9 -0.00073 0.00000 -0.00012 0.00014 0.00002 -0.00071 D10 -0.97661 -0.00000 -0.00009 -0.00005 -0.00014 -0.97675 D11 1.11374 0.00000 -0.00013 0.00002 -0.00012 1.11362 D12 -3.11087 -0.00000 -0.00011 -0.00004 -0.00015 -3.11102 D13 2.13542 -0.00000 0.00029 -0.00021 0.00008 2.13550 D14 -2.05741 0.00000 0.00025 -0.00015 0.00010 -2.05731 D15 0.00117 -0.00000 0.00027 -0.00021 0.00007 0.00124 D16 -0.00377 0.00000 0.00003 0.00008 0.00011 -0.00366 D17 -3.13997 -0.00000 -0.00007 0.00000 -0.00007 -3.14004 D18 -3.11836 0.00000 -0.00032 0.00023 -0.00009 -3.11845 D19 0.02862 0.00000 -0.00043 0.00016 -0.00027 0.02836 D20 -0.00680 -0.00000 0.00002 -0.00002 -0.00000 -0.00680 D21 -3.11926 -0.00000 0.00002 -0.00005 -0.00003 -3.11929 D22 0.00332 -0.00000 0.00004 -0.00008 -0.00004 0.00328 D23 -3.13374 -0.00000 -0.00003 -0.00002 -0.00005 -3.13380 D24 0.00503 -0.00001 0.00018 -0.00032 -0.00014 0.00489 D25 -3.13980 0.00000 0.00001 0.00005 0.00005 -3.13974 D26 0.00636 -0.00000 0.00007 -0.00025 -0.00018 0.00618 D27 -3.14088 -0.00000 0.00018 -0.00018 0.00000 -3.14088 D28 -0.00723 0.00001 -0.00016 0.00036 0.00020 -0.00702 D29 3.13767 -0.00000 0.00001 -0.00001 0.00000 3.13768 D30 -0.91619 -0.00000 0.00014 -0.00015 -0.00002 -0.91621 D31 1.25344 0.00000 0.00009 -0.00011 -0.00002 1.25342 D32 -2.98180 0.00000 0.00013 -0.00013 -0.00000 -2.98180 D33 -2.98555 -0.00000 0.00009 -0.00011 -0.00002 -2.98557 D34 -0.81592 0.00000 0.00004 -0.00006 -0.00002 -0.81595 D35 1.23202 0.00000 0.00008 -0.00008 -0.00001 1.23202 D36 1.17721 -0.00000 0.00012 -0.00015 -0.00003 1.17718 D37 -2.93634 0.00000 0.00007 -0.00011 -0.00003 -2.93638 D38 -0.88839 -0.00000 0.00011 -0.00013 -0.00002 -0.88841 D39 1.16634 -0.00000 -0.00017 -0.00006 -0.00023 1.16610 D40 -0.91984 -0.00000 -0.00011 -0.00011 -0.00022 -0.92006 D41 -3.02175 0.00000 -0.00013 -0.00007 -0.00020 -3.02195 D42 -3.06657 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-0.00025 1.01658 D60 -3.11859 0.00000 -0.00026 0.00003 -0.00023 -3.11882 D61 1.06118 0.00000 -0.00030 0.00006 -0.00023 1.06095 D62 -1.02736 -0.00000 -0.00029 0.00004 -0.00025 -1.02761 D63 1.94282 0.00000 0.00006 0.00011 0.00016 1.94299 D64 -1.22988 0.00000 0.00005 0.00014 0.00019 -1.22968 D65 -2.15676 0.00000 0.00007 0.00010 0.00016 -2.15660 D66 0.95372 0.00000 0.00006 0.00013 0.00019 0.95392 D67 -0.09528 -0.00000 0.00009 0.00005 0.00015 -0.09513 D68 3.01521 -0.00000 0.00009 0.00009 0.00018 3.01538 D69 -0.00087 -0.00000 0.00005 -0.00004 0.00001 -0.00086 D70 -3.14145 -0.00000 0.00008 -0.00008 0.00000 -3.14145 D71 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00404 -0.00000 0.00003 -0.00004 -0.00001 -0.00405 D73 3.14098 0.00000 -0.00006 0.00005 -0.00001 3.14097 D74 0.00754 -0.00000 -0.00007 0.00005 -0.00002 0.00752 D75 0.00350 0.00000 -0.00001 0.00001 -0.00000 0.00350 D76 -3.12994 0.00000 -0.00002 0.00001 -0.00001 -3.12995 D77 -3.13900 0.00000 0.00001 -0.00001 0.00000 -3.13899 D78 0.00273 0.00000 0.00002 -0.00001 0.00001 0.00274 D79 0.00160 0.00000 -0.00002 0.00003 0.00001 0.00161 D80 -3.13986 0.00000 -0.00001 0.00002 0.00002 -3.13984 D81 -0.00064 -0.00000 -0.00002 0.00002 0.00001 -0.00063 D82 -3.14086 -0.00000 0.00001 -0.00001 -0.00001 -3.14087 D83 3.13266 0.00000 -0.00000 0.00002 0.00002 3.13267 D84 -0.00757 0.00000 0.00002 -0.00001 0.00000 -0.00757 D85 0.00171 0.00000 -0.00008 0.00014 0.00006 0.00177 D86 -3.13355 -0.00000 -0.00007 0.00004 -0.00003 -3.13358 D87 3.13837 0.00000 -0.00000 0.00008 0.00008 3.13844 D88 0.00311 -0.00000 0.00001 -0.00003 -0.00001 0.00310 D89 -3.03067 -0.00001 -0.00055 -0.00023 -0.00079 -3.03146 D90 0.11151 -0.00001 -0.00059 -0.00017 -0.00076 0.11075 D91 0.11605 -0.00001 -0.00064 -0.00017 -0.00080 0.11525 D92 -3.02495 -0.00001 -0.00067 -0.00011 -0.00078 -3.02573 D93 -3.14143 0.00000 -0.00001 0.00002 0.00001 -3.14142 D94 0.00158 0.00000 -0.00002 0.00001 -0.00001 0.00157 D95 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 D96 -3.14015 0.00000 -0.00003 0.00001 -0.00001 -3.14016 D97 3.14098 -0.00000 0.00003 -0.00004 -0.00002 3.14097 D98 -0.00203 -0.00000 0.00003 -0.00003 -0.00000 -0.00204 D99 -0.00195 0.00000 0.00000 -0.00001 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00001 -0.00000 0.00001 3.13823 D101 -3.13588 -0.00000 -0.00007 0.00003 -0.00003 -3.13592 D102 0.01293 -0.00000 -0.00011 0.00003 -0.00008 0.01285 D103 0.00513 -0.00000 -0.00004 -0.00002 -0.00006 0.00507 D104 -3.12924 -0.00000 -0.00008 -0.00003 -0.00011 -3.12935 D105 3.13706 -0.00000 0.00006 -0.00004 0.00002 3.13708 D106 -0.00273 -0.00000 0.00007 -0.00004 0.00003 -0.00270 D107 -0.00397 0.00000 0.00003 0.00002 0.00005 -0.00391 D108 3.13944 0.00000 0.00003 0.00002 0.00005 3.13949 D109 -0.00288 0.00000 0.00001 0.00001 0.00002 -0.00286 D110 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14086 D111 3.13160 0.00000 0.00005 0.00002 0.00007 3.13167 D112 -0.00638 0.00000 0.00004 0.00000 0.00005 -0.00634 D113 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D114 -3.13975 -0.00000 -0.00002 -0.00000 -0.00002 -3.13977 D115 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 D117 -0.00060 0.00000 0.00002 0.00001 0.00002 -0.00058 D118 -3.14082 0.00000 0.00002 0.00000 0.00002 -3.14080 D119 3.13740 0.00000 0.00003 0.00002 0.00005 3.13744 D120 -0.00283 0.00000 0.00003 0.00001 0.00004 -0.00279 D121 0.00175 -0.00000 -0.00002 -0.00001 -0.00003 0.00171 D122 -3.14122 -0.00000 -0.00002 -0.00001 -0.00003 -3.14125 D123 -3.14111 -0.00000 -0.00001 -0.00001 -0.00002 -3.14113 D124 -0.00089 -0.00000 -0.00001 -0.00001 -0.00002 -0.00090 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002957 0.000006 NO RMS Displacement 0.000528 0.000004 NO Predicted change in Energy=-2.815745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750077 -1.735942 2.565592 2 9 0 -3.545219 -1.106622 1.738664 3 9 0 -7.011057 -1.100341 -1.401997 4 8 0 -0.865852 0.262976 -1.274533 5 7 0 -2.120305 2.042460 0.699686 6 7 0 1.542454 -1.025775 0.240445 7 7 0 -1.828809 2.733252 -0.427293 8 7 0 -3.467270 3.764503 0.717062 9 7 0 8.635631 0.981693 -1.648292 10 6 0 -1.556142 -0.220683 -0.145212 11 6 0 -0.890757 -1.571336 0.261209 12 6 0 -1.424025 0.804358 1.004353 13 6 0 -3.034831 -0.459839 -0.480218 14 6 0 -0.808325 -2.533066 -0.928112 15 6 0 0.475789 -1.395409 0.874751 16 6 0 -3.959319 -0.888609 0.467921 17 6 0 -3.520624 -0.259054 -1.771133 18 6 0 2.648796 -0.981602 1.065085 19 6 0 -5.295111 -1.111681 0.193696 20 6 0 -4.854543 -0.469456 -2.099172 21 6 0 -3.099076 2.671955 1.363663 22 6 0 2.405685 -1.333655 2.361505 23 6 0 -5.718383 -0.892140 -1.105462 24 6 0 3.945358 -0.568302 0.497461 25 6 0 -2.664336 3.753144 -0.372823 26 6 0 5.125686 -0.628094 1.247086 27 6 0 4.005402 -0.103611 -0.820486 28 6 0 6.332805 -0.230074 0.701171 29 6 0 5.207907 0.296020 -1.377577 30 6 0 6.378789 0.235219 -0.616982 31 6 0 7.627426 0.647972 -1.187708 32 1 0 -1.534504 -2.011498 1.026230 33 1 0 -0.367430 1.031537 1.152721 34 1 0 -1.840999 0.414969 1.931264 35 1 0 -0.152176 -2.127407 -1.697710 36 1 0 -1.796712 -2.699491 -1.360454 37 1 0 -0.410287 -3.496456 -0.602488 38 1 0 -1.061865 1.216113 -1.354278 39 1 0 -2.822331 0.063909 -2.532622 40 1 0 -5.975679 -1.443788 0.967035 41 1 0 -5.223375 -0.311570 -3.105227 42 1 0 -3.501183 2.307781 2.298186 43 1 0 3.091982 -1.373457 3.193575 44 1 0 -2.689521 4.510294 -1.143563 45 1 0 5.108981 -0.994843 2.266688 46 1 0 3.093077 -0.058989 -1.401474 47 1 0 7.241389 -0.280846 1.289688 48 1 0 5.244415 0.656305 -2.399140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419210 0.000000 3 F 8.739620 4.677160 0.000000 4 O 4.620980 4.258423 6.295905 0.000000 5 N 5.098727 3.609235 6.181725 2.939006 0.000000 6 N 2.557051 5.304302 8.710093 3.123455 4.800080 7 N 5.965040 4.730969 6.519370 2.783409 1.353604 8 N 7.173421 4.977711 6.380873 4.795260 2.186332 9 N 9.344748 12.814275 15.786526 9.535955 11.060216 10 C 3.868218 2.879289 5.666517 1.409181 2.480716 11 C 2.833657 3.073273 6.359731 2.392451 3.842339 12 C 3.690165 2.947969 6.374427 2.407898 1.452764 13 C 5.023040 2.366910 4.131621 2.420303 2.913766 14 C 3.907683 4.078851 6.383663 2.818007 5.030552 15 C 1.746465 4.122894 7.830934 3.028145 4.311530 16 C 5.224616 1.354178 3.585321 3.732537 3.467975 17 C 6.263168 3.610769 3.609314 2.750808 3.655517 18 C 2.534893 6.231786 9.970625 4.401765 5.658868 19 C 6.523794 2.334325 2.343253 4.864536 4.503779 20 C 7.401066 4.104789 2.352578 4.138374 4.649665 21 C 5.974125 3.823260 6.097761 4.213140 1.339822 22 C 1.715962 5.987715 10.143639 5.145188 5.885947 23 C 7.485293 3.585763 1.342493 4.990985 4.981627 24 C 3.981253 7.611775 11.132567 5.194105 6.606757 25 C 7.100885 5.371374 6.596173 4.028511 2.091096 26 C 4.702312 8.698002 12.431460 6.561333 7.741827 27 C 4.972642 8.035369 11.076732 4.906084 6.666395 28 C 6.075406 9.970963 13.536593 7.481121 8.753255 29 C 6.288855 9.396573 12.298516 6.074723 7.814586 30 C 6.759929 10.287640 13.479167 7.274473 8.788306 31 C 8.189520 11.682049 14.744074 8.502443 10.026221 32 H 2.768551 2.317183 6.059632 3.303610 4.109060 33 H 3.302115 3.874713 7.430294 2.594354 2.073590 34 H 3.426728 2.292750 6.335321 3.354272 2.059981 35 H 4.375277 4.935931 6.941655 2.530285 5.197002 36 H 4.777907 3.898595 5.454210 3.106460 5.180250 37 H 3.805599 4.584768 7.067585 3.846104 5.941331 38 H 5.230979 4.596568 6.384444 0.976346 2.453958 39 H 6.480228 4.487382 4.492128 2.334572 3.854260 40 H 6.919287 2.572203 2.608117 5.835066 5.204739 41 H 8.358777 5.187639 2.592096 4.761255 5.444985 42 H 5.873365 3.460224 6.133992 4.887793 2.128949 43 H 2.451586 6.800029 11.102490 6.189213 6.712370 44 H 8.037669 6.370966 7.086726 4.624136 3.132376 45 H 4.431548 8.671014 12.663558 7.058398 7.996454 46 H 4.903002 7.417883 10.157655 3.974028 6.000859 47 H 6.773652 10.827484 14.527524 8.520465 9.663703 48 H 7.111292 9.873551 12.420817 6.225336 8.109454 6 7 8 9 10 6 N 0.000000 7 N 5.093287 0.000000 8 N 6.947752 2.248907 0.000000 9 N 7.609890 10.680042 12.641960 0.000000 10 C 3.224624 2.979874 4.503070 10.371943 0.000000 11 C 2.493708 4.459086 5.942844 10.045706 1.559544 12 C 3.568325 2.435999 3.608302 10.405031 1.545854 13 C 4.668102 3.413667 4.411977 11.817026 1.534910 14 C 3.027146 5.387607 7.031071 10.102500 2.553287 15 C 1.294892 4.904317 6.495942 8.865629 2.559111 16 C 5.508182 4.296319 4.685684 12.907717 2.568525 17 C 5.501733 3.690805 4.731064 12.220028 2.550350 18 C 1.380571 6.006353 7.749380 6.859966 4.441319 19 C 6.838265 5.213865 5.233745 14.207066 3.858579 20 C 6.834096 4.712493 5.270873 13.575490 3.841783 21 C 6.039754 2.196556 1.321862 12.232425 3.608976 22 C 2.310596 6.499851 7.949025 7.762186 4.818548 23 C 7.385735 5.360240 5.483924 14.485981 4.324025 24 C 2.459530 6.715387 8.588858 5.385666 5.549808 25 C 6.396190 1.319565 1.353765 11.704573 4.131731 26 C 3.743131 7.903618 9.665129 4.826421 6.837492 27 C 2.835855 6.499262 8.553782 4.827232 5.603612 28 C 4.877794 8.755951 10.582928 3.505904 7.934225 29 C 4.219086 7.507230 9.574788 3.506099 6.894785 30 C 5.071037 8.581422 10.544211 2.591170 7.962005 31 C 6.470544 9.713239 11.680462 1.157577 9.283280 32 H 3.325173 4.971117 6.098636 10.933614 2.140038 33 H 2.951684 2.743703 4.155467 9.428853 2.160028 34 H 4.047513 3.307170 3.916430 11.085764 2.190193 35 H 2.800323 5.296326 7.178829 9.321722 2.831425 36 H 4.063771 5.512397 6.992142 11.066515 2.771133 37 H 3.260061 6.391570 7.987984 10.147717 3.500396 38 H 3.788361 1.936289 4.070714 9.704784 1.941786 39 H 5.284757 3.541877 4.966970 11.528628 2.717344 40 H 7.564720 6.048830 5.786268 15.040388 4.718621 41 H 7.581559 5.288227 5.857317 13.995258 4.713656 42 H 6.386327 3.225848 2.150149 12.831035 4.018272 43 H 3.353044 7.361381 8.692269 7.728031 5.837931 44 H 7.104446 2.100416 2.150122 11.872862 4.966226 45 H 4.102040 8.324010 9.929995 5.627701 7.130248 46 H 2.456625 5.742003 7.883237 5.644807 4.818669 47 H 5.842405 9.710885 11.461593 3.488502 8.913983 48 H 4.847815 7.631015 9.760382 3.488553 7.217816 11 12 13 14 15 11 C 0.000000 12 C 2.545694 0.000000 13 C 2.526301 2.529198 0.000000 14 C 1.531732 3.905369 3.075095 0.000000 15 C 1.508255 2.909479 3.877588 2.488680 0.000000 16 C 3.150385 3.095418 1.391937 3.818627 4.482471 17 C 3.573332 3.637292 1.393833 3.638459 4.925782 18 C 3.677286 4.447608 5.913021 4.281537 2.220230 19 C 4.428790 4.394733 2.447024 4.838392 5.817872 20 C 4.743115 4.798220 2.435663 4.690602 6.173658 21 C 4.908931 2.534328 3.634853 6.131233 5.437108 22 C 3.915899 4.591257 6.199852 4.752897 2.436955 23 C 5.063109 5.076508 2.789133 5.180035 6.522446 24 C 4.944684 5.565197 7.049161 5.337608 3.586692 25 C 5.647802 3.482861 4.230605 6.577960 6.158281 26 C 6.169217 6.708916 8.343017 6.600976 4.727467 27 C 5.224619 5.799407 7.057447 5.393125 4.123195 28 C 7.360190 7.831372 9.444633 7.678156 5.974342 29 C 6.585312 7.065021 8.325822 6.663392 5.506982 30 C 7.541959 7.989778 9.440236 7.708100 6.303143 31 C 8.920993 9.314417 10.742976 9.019329 7.718487 32 H 1.092434 2.818108 2.632113 2.149144 2.108030 33 H 2.800645 1.090879 3.464928 4.150982 2.584251 34 H 2.763594 1.088419 2.829447 4.234779 3.124291 35 H 2.166121 4.184972 3.545811 1.089666 2.747311 36 H 2.173311 4.243603 2.706251 1.091571 3.443986 37 H 2.164004 4.701766 4.015499 1.092056 2.716941 38 H 3.226290 2.421537 2.732287 3.781831 3.762047 39 H 3.769681 3.874754 2.128810 3.657178 4.961593 40 H 5.135260 5.076722 3.422175 5.610673 6.452310 41 H 5.629519 5.706925 3.420874 5.400698 7.035297 42 H 5.100113 2.872084 3.949270 6.410482 5.617481 43 H 4.949761 5.470822 7.202034 5.791838 3.495982 44 H 6.495780 4.466428 5.026080 7.293438 6.997864 45 H 6.352255 6.892807 8.611237 6.898361 4.854318 46 H 4.574127 5.190143 6.209723 4.643928 3.717178 47 H 8.297887 8.737762 10.429061 8.648065 6.869335 48 H 7.048416 7.488243 8.571695 6.997976 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.366887 0.000000 18 C 6.635694 6.828467 0.000000 19 C 1.381774 2.781426 7.992615 0.000000 20 C 2.750833 1.389683 8.159345 2.421528 0.000000 21 C 3.770940 4.312246 6.817306 4.528498 4.994132 22 C 6.655600 7.304424 1.365192 8.003182 8.564776 23 C 2.360053 2.382029 8.644592 1.383896 1.382874 24 C 7.911220 7.809164 1.474479 9.261415 9.175540 25 C 4.891799 4.334309 7.260494 5.559536 5.060399 26 C 9.122077 9.165398 2.508601 10.485061 10.527468 27 C 8.106355 7.587421 2.483269 9.409799 8.959214 28 C 10.315808 10.158898 3.777453 11.672326 11.534990 29 C 9.425882 8.755013 3.761379 10.712792 10.117290 30 C 10.455452 9.978715 4.268823 11.779273 11.352585 31 C 11.804866 11.200094 5.702398 13.114749 12.564990 32 H 2.729894 3.852399 4.308386 3.955370 4.813387 33 H 4.130083 4.489675 3.627400 5.458494 5.741252 34 H 2.885822 4.121067 4.781101 4.157006 5.109605 35 H 4.551804 3.852607 4.097725 5.573051 5.002223 36 H 3.361416 3.016001 5.347609 4.144312 3.856046 37 H 4.532358 4.639041 4.296892 5.493866 5.581595 38 H 4.018147 2.897479 4.944924 5.072989 4.216683 39 H 3.347132 1.082490 6.630975 3.863867 2.145284 40 H 2.150127 3.863735 8.637407 1.082368 3.407035 41 H 3.833823 2.163775 8.933729 3.395323 1.083103 42 H 3.711693 4.811276 7.082571 4.397701 5.374140 43 H 7.575296 8.343667 2.209171 8.911292 9.590498 44 H 5.775588 4.881727 7.970990 6.339083 5.513476 45 H 9.245589 9.555913 2.737980 10.609245 10.890756 46 H 7.342970 6.627045 2.670677 8.603164 7.988738 47 H 11.247246 11.188835 4.651174 12.611714 12.563102 48 H 9.762967 8.835055 4.628265 10.996826 10.165937 21 22 23 24 25 21 C 0.000000 22 C 6.880625 0.000000 23 C 5.065582 8.843940 0.000000 24 C 7.802155 2.535946 9.801129 0.000000 25 C 2.091255 7.684867 5.607372 7.944831 0.000000 26 C 8.862879 3.022938 11.099461 1.399531 9.083160 27 C 7.933970 3.767913 9.759866 1.398759 7.717536 28 C 9.890452 4.404188 12.203827 2.419876 9.897880 29 C 9.064515 4.948639 10.994070 2.420093 8.656410 30 C 9.984516 5.207524 12.159405 2.794496 9.706365 31 C 11.209989 6.617427 13.434632 4.228089 10.780840 32 H 4.949392 4.215153 4.827206 5.691336 6.038623 33 H 3.193330 3.839981 6.118221 4.646396 3.874301 34 H 2.645547 4.612712 5.095522 6.041898 4.138854 35 H 6.410157 4.863119 5.732304 4.902996 6.530479 36 H 6.161932 5.777424 4.325626 6.400406 6.585187 37 H 7.010324 4.625220 5.933914 5.362427 7.595406 38 H 3.695525 5.686147 5.117597 5.628975 3.157165 39 H 4.696758 7.296425 3.367185 7.441956 4.277868 40 H 5.037013 8.497290 2.160036 9.970655 6.306212 41 H 5.777979 9.440994 2.140364 9.854488 5.525994 42 H 1.080577 6.939391 5.171101 8.183241 3.150187 43 H 7.618605 1.079318 9.815086 2.940334 8.493317 44 H 3.135826 8.508723 6.193686 8.515087 1.080718 45 H 9.035102 2.726095 11.340801 2.160120 9.483399 46 H 7.310731 4.032034 8.855710 2.142834 6.981281 47 H 10.754056 5.063717 13.193412 3.402069 10.824066 48 H 9.372053 5.889148 11.146938 3.402573 8.731822 26 27 28 29 30 26 C 0.000000 27 C 2.409351 0.000000 28 C 1.383322 2.783566 0.000000 29 C 2.783811 1.384223 2.421439 0.000000 30 C 2.406309 2.406072 1.398620 1.397558 0.000000 31 C 3.716890 3.717363 2.452523 2.452345 1.433593 32 H 6.805932 6.143366 8.073022 7.520840 8.388568 33 H 5.739129 4.929885 6.832914 6.166666 7.019789 34 H 7.077483 6.482395 8.290976 7.787788 8.607599 35 H 6.227005 4.706456 7.170041 5.891177 7.028761 36 H 7.681767 6.379239 8.742847 7.618272 8.718032 37 H 6.503493 5.572901 7.605135 6.822591 7.747074 38 H 6.960890 5.263440 7.810088 6.336967 7.541160 39 H 8.828139 7.041123 9.713927 8.116201 9.399981 40 H 11.134814 10.228063 12.371038 11.558405 12.568255 41 H 11.231468 9.509659 12.167194 10.590825 11.878575 42 H 9.173170 8.478782 10.280977 9.664712 10.507500 43 H 2.912103 4.308078 4.245273 5.306575 5.283113 44 H 9.653791 8.137229 10.357437 8.954564 10.039312 45 H 1.083684 3.397473 2.129192 3.867400 3.382456 46 H 3.386776 1.082532 3.866035 2.144553 3.390853 47 H 2.144434 3.867281 1.083723 3.403253 2.155410 48 H 3.867653 2.145874 3.403262 1.083849 2.154114 31 32 33 34 35 31 C 0.000000 32 H 9.793634 0.000000 33 H 8.339212 3.261614 0.000000 34 H 9.971627 2.607828 1.776989 0.000000 35 H 8.275569 3.056815 4.260308 4.741861 0.000000 36 H 10.002487 2.497669 4.720114 4.531802 1.773562 37 H 9.062207 2.474204 4.856472 4.875047 1.772125 38 H 8.709439 4.038277 2.607941 3.470398 3.482041 39 H 10.552126 4.316393 4.532616 4.583943 3.553685 40 H 13.930644 4.477705 6.133039 4.634684 6.440605 41 H 13.028457 5.793657 6.596534 6.110202 5.567354 42 H 11.779319 4.913438 3.572296 2.544323 6.844993 43 H 6.622090 5.148674 4.681518 5.396869 5.917573 44 H 11.016301 6.969637 4.771454 5.190977 7.127712 45 H 4.579765 6.834341 5.944595 7.099458 6.684230 46 H 4.594106 5.578579 4.437146 5.973012 3.859764 47 H 2.673802 8.948791 7.722385 9.131568 8.185300 48 H 2.673272 8.050098 6.652016 8.307450 6.112630 36 37 38 39 40 36 H 0.000000 37 H 1.769701 0.000000 38 H 3.983967 4.816436 0.000000 39 H 3.172105 4.713765 2.411496 0.000000 40 H 4.945479 6.135995 6.050548 4.946145 0.000000 41 H 4.526413 6.290709 4.766319 2.496772 4.293157 42 H 6.431457 7.187261 4.525760 5.369591 4.687149 43 H 6.811526 5.584184 6.681563 8.356701 9.337286 44 H 7.268091 8.342405 3.680393 4.660200 7.120713 45 H 7.984396 6.704667 7.488596 9.330597 11.169617 46 H 5.557335 4.972738 4.346453 6.023841 9.474695 47 H 9.724216 8.512851 8.841690 10.770672 13.272054 48 H 7.868780 7.242171 6.416720 8.089570 11.900926 41 42 43 44 45 41 H 0.000000 42 H 6.246904 0.000000 43 H 10.485593 7.604147 0.000000 44 H 5.789551 4.165993 9.319607 0.000000 45 H 11.665415 9.221889 2.251834 10.136714 0.000000 46 H 8.492935 7.922963 4.779363 7.374503 4.288951 47 H 13.216904 11.095986 4.694270 11.291532 2.451832 48 H 10.536126 10.063684 6.327035 8.909379 4.951220 46 47 48 46 H 0.000000 47 H 4.949754 0.000000 48 H 2.476941 4.298094 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745409 0.0626667 0.0595676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7792840712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000011 -0.000058 -0.000022 Rot= 1.000000 -0.000019 -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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3374 1633. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776244 A.U. after 6 cycles NFock= 6 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 -0.000006258 -0.000000111 -0.000018898 2 9 0.000002843 -0.000001255 -0.000005942 3 9 -0.000015287 -0.000000627 -0.000003194 4 8 0.000006889 -0.000001364 -0.000013585 5 7 -0.000004633 0.000013840 0.000030408 6 7 0.000005825 0.000000662 0.000004769 7 7 0.000002505 0.000005084 0.000002970 8 7 0.000016022 0.000009090 0.000003532 9 7 -0.000011850 -0.000006114 0.000002914 10 6 0.000000386 -0.000016314 0.000017548 11 6 -0.000000659 0.000012021 -0.000005683 12 6 0.000001055 -0.000007791 -0.000010104 13 6 -0.000003685 0.000002906 -0.000014785 14 6 -0.000001533 0.000000987 -0.000002917 15 6 0.000003049 -0.000001428 0.000012940 16 6 0.000009619 -0.000002990 0.000016715 17 6 0.000005292 0.000003318 0.000005933 18 6 -0.000005001 0.000004602 -0.000007255 19 6 -0.000014556 -0.000000680 -0.000010351 20 6 -0.000012637 -0.000000369 0.000000625 21 6 -0.000000153 -0.000024105 -0.000015805 22 6 0.000003365 -0.000009853 0.000002150 23 6 0.000026710 0.000006177 0.000008172 24 6 0.000000476 -0.000001327 -0.000004138 25 6 -0.000016303 -0.000002724 0.000007058 26 6 0.000003023 0.000005368 -0.000008589 27 6 -0.000002318 -0.000003235 0.000000906 28 6 -0.000011696 -0.000003679 -0.000004806 29 6 0.000004699 -0.000000147 0.000005824 30 6 -0.000000819 -0.000003050 -0.000001922 31 6 0.000015265 0.000017125 -0.000006808 32 1 0.000001275 -0.000006779 0.000002600 33 1 0.000000411 -0.000002541 0.000001663 34 1 -0.000003232 -0.000004706 0.000005502 35 1 -0.000001543 0.000002594 -0.000001422 36 1 -0.000002897 0.000002091 -0.000004472 37 1 0.000000011 -0.000000488 -0.000005409 38 1 0.000000863 0.000008886 -0.000000988 39 1 0.000000442 0.000002832 0.000001802 40 1 0.000003300 -0.000001628 0.000001337 41 1 0.000000574 0.000004286 0.000001980 42 1 -0.000001150 0.000002688 0.000007217 43 1 0.000001587 -0.000005680 -0.000003263 44 1 -0.000001097 0.000003236 0.000008269 45 1 0.000001640 -0.000003306 0.000002210 46 1 -0.000000399 0.000002673 -0.000001980 47 1 0.000001791 -0.000001850 -0.000000764 48 1 -0.000001211 0.000003678 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030408 RMS 0.000007770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019480 RMS 0.000004001 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= -2.58D-08 DEPred=-2.82D-08 R= 9.17D-01 Trust test= 9.17D-01 RLast= 2.25D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00168 0.00303 0.00370 0.00457 0.00694 Eigenvalues --- 0.00747 0.01015 0.01269 0.01531 0.01541 Eigenvalues --- 0.01723 0.01783 0.01810 0.02023 0.02107 Eigenvalues --- 0.02120 0.02172 0.02179 0.02198 0.02209 Eigenvalues --- 0.02211 0.02219 0.02231 0.02237 0.02241 Eigenvalues --- 0.02267 0.02273 0.02304 0.02309 0.02318 Eigenvalues --- 0.02433 0.02517 0.02542 0.02957 0.03208 Eigenvalues --- 0.03861 0.04669 0.04950 0.05148 0.05416 Eigenvalues --- 0.05590 0.05687 0.05872 0.06117 0.06532 Eigenvalues --- 0.06892 0.07970 0.08517 0.09365 0.12777 Eigenvalues --- 0.14867 0.15712 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16011 Eigenvalues --- 0.16052 0.16064 0.16076 0.16240 0.17061 Eigenvalues --- 0.17587 0.19104 0.19525 0.21976 0.22347 Eigenvalues --- 0.22752 0.23236 0.23457 0.23907 0.24126 Eigenvalues --- 0.24225 0.24615 0.24727 0.24930 0.24997 Eigenvalues --- 0.25025 0.25183 0.25762 0.25838 0.26781 Eigenvalues --- 0.27648 0.28297 0.29316 0.29332 0.31263 Eigenvalues --- 0.31604 0.32223 0.32973 0.33938 0.34571 Eigenvalues --- 0.34666 0.34685 0.34791 0.34955 0.35292 Eigenvalues --- 0.35485 0.35519 0.35532 0.35615 0.35664 Eigenvalues --- 0.35700 0.35755 0.35838 0.35930 0.36154 Eigenvalues --- 0.36292 0.40335 0.41292 0.42149 0.42729 Eigenvalues --- 0.43229 0.43867 0.45466 0.46205 0.46628 Eigenvalues --- 0.46888 0.47095 0.47549 0.47930 0.48066 Eigenvalues --- 0.48444 0.49118 0.50086 0.50196 0.52230 Eigenvalues --- 0.52881 0.54353 0.56100 0.57705 0.61269 Eigenvalues --- 0.63742 0.66574 1.30570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.68122955D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41879 0.09950 -0.51829 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045484 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30034 -0.00002 0.00008 -0.00007 0.00001 3.30035 R2 3.24270 0.00000 -0.00002 0.00001 -0.00002 3.24268 R3 2.55903 -0.00000 0.00002 -0.00002 0.00000 2.55903 R4 2.53694 0.00002 -0.00001 0.00003 0.00002 2.53697 R5 2.66297 0.00002 -0.00005 0.00006 0.00000 2.66297 R6 1.84503 0.00001 -0.00001 0.00002 0.00000 1.84503 R7 2.55794 0.00001 -0.00003 0.00001 -0.00001 2.55793 R8 2.74533 0.00001 -0.00001 0.00003 0.00002 2.74535 R9 2.53190 -0.00001 0.00001 -0.00002 -0.00001 2.53189 R10 2.44699 -0.00000 -0.00002 0.00001 -0.00001 2.44698 R11 2.60890 -0.00001 0.00004 -0.00002 0.00002 2.60892 R12 2.49362 0.00000 -0.00002 0.00001 -0.00001 2.49361 R13 2.49796 0.00000 -0.00001 0.00001 0.00000 2.49796 R14 2.55825 -0.00001 0.00004 -0.00003 0.00001 2.55825 R15 2.18750 -0.00001 0.00001 -0.00001 -0.00000 2.18750 R16 2.94711 -0.00001 -0.00000 -0.00004 -0.00004 2.94707 R17 2.92124 0.00000 -0.00001 0.00001 -0.00000 2.92124 R18 2.90056 -0.00000 -0.00000 -0.00001 -0.00001 2.90055 R19 2.89455 0.00000 -0.00001 0.00000 -0.00001 2.89455 R20 2.85019 -0.00000 -0.00001 0.00000 -0.00001 2.85018 R21 2.06440 0.00000 -0.00000 0.00001 0.00001 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06147 R23 2.05681 0.00001 -0.00001 0.00001 0.00001 2.05682 R24 2.63038 -0.00000 -0.00003 0.00001 -0.00002 2.63036 R25 2.63396 -0.00001 0.00003 -0.00002 0.00001 2.63397 R26 2.05917 -0.00000 0.00001 -0.00000 0.00000 2.05917 R27 2.06277 0.00000 0.00000 0.00001 0.00001 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00001 2.06369 R29 2.61118 0.00001 0.00002 0.00001 0.00003 2.61120 R30 2.62612 0.00000 -0.00002 0.00002 -0.00001 2.62611 R31 2.04561 0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57984 0.00000 -0.00002 0.00001 -0.00000 2.57983 R33 2.78636 0.00000 -0.00002 0.00000 -0.00001 2.78635 R34 2.61518 -0.00001 -0.00002 -0.00000 -0.00003 2.61516 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61325 -0.00000 0.00003 -0.00002 0.00001 2.61326 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04199 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03962 -0.00000 -0.00000 -0.00000 -0.00000 2.03962 R40 2.64473 -0.00000 -0.00000 -0.00000 -0.00000 2.64473 R41 2.64327 -0.00000 -0.00001 -0.00000 -0.00001 2.64326 R42 2.04226 0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61410 -0.00001 0.00002 -0.00001 0.00001 2.61411 R44 2.04787 0.00000 -0.00001 0.00001 0.00001 2.04787 R45 2.61580 0.00000 0.00000 0.00000 0.00001 2.61581 R46 2.04569 0.00000 0.00000 0.00000 0.00001 2.04569 R47 2.64301 -0.00000 -0.00002 0.00000 -0.00002 2.64299 R48 2.04794 0.00000 -0.00001 0.00001 -0.00000 2.04794 R49 2.64100 -0.00000 0.00000 -0.00001 -0.00000 2.64100 R50 2.04818 0.00000 -0.00001 0.00001 -0.00000 2.04817 R51 2.70910 0.00001 0.00000 0.00001 0.00001 2.70911 A1 1.56147 0.00000 -0.00002 0.00001 -0.00001 1.56146 A2 1.87777 0.00001 0.00004 0.00001 0.00005 1.87782 A3 2.10171 -0.00000 -0.00002 -0.00000 -0.00002 2.10169 A4 1.90725 -0.00001 0.00001 -0.00001 -0.00000 1.90725 A5 2.27392 0.00001 0.00001 0.00001 0.00002 2.27395 A6 1.95698 0.00000 0.00001 -0.00001 0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79432 0.00000 -0.00001 -0.00001 -0.00002 1.79430 A9 1.87245 -0.00000 0.00002 -0.00002 0.00000 1.87245 A10 1.90340 0.00000 -0.00000 0.00005 0.00004 1.90345 A11 1.92887 0.00000 -0.00002 0.00003 0.00001 1.92888 A12 1.92199 0.00000 -0.00001 -0.00001 -0.00001 1.92197 A13 1.91024 0.00000 0.00000 -0.00002 -0.00001 1.91023 A14 1.92619 -0.00001 0.00001 -0.00004 -0.00003 1.92616 A15 1.94377 -0.00001 0.00002 -0.00002 -0.00001 1.94376 A16 1.97312 0.00000 -0.00000 0.00001 0.00001 1.97313 A17 1.85462 0.00000 -0.00001 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-3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 D115 3.14032 -0.00000 -0.00001 0.00000 -0.00001 3.14032 D116 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D117 -0.00058 -0.00000 0.00001 -0.00001 0.00000 -0.00057 D118 -3.14080 -0.00000 0.00000 -0.00001 -0.00001 -3.14081 D119 3.13744 0.00000 0.00003 -0.00000 0.00003 3.13747 D120 -0.00279 -0.00000 0.00002 -0.00000 0.00002 -0.00276 D121 0.00171 0.00000 -0.00002 0.00001 -0.00001 0.00170 D122 -3.14125 0.00000 -0.00001 0.00001 -0.00000 -3.14125 D123 -3.14113 0.00000 -0.00001 0.00000 -0.00001 -3.14114 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002632 0.000006 NO RMS Displacement 0.000455 0.000004 NO Predicted change in Energy=-1.629556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749995 -1.736347 2.565375 2 9 0 -3.544983 -1.107155 1.738585 3 9 0 -7.011229 -1.100310 -1.401647 4 8 0 -0.865962 0.262887 -1.274691 5 7 0 -2.120102 2.042464 0.699631 6 7 0 1.542388 -1.025742 0.240366 7 7 0 -1.828319 2.733328 -0.427222 8 7 0 -3.466693 3.764807 0.717067 9 7 0 8.635596 0.981861 -1.648129 10 6 0 -1.556185 -0.220764 -0.145324 11 6 0 -0.890814 -1.571417 0.261037 12 6 0 -1.424016 0.804233 1.004274 13 6 0 -3.034897 -0.459902 -0.480218 14 6 0 -0.808426 -2.533104 -0.928316 15 6 0 0.475730 -1.395531 0.874581 16 6 0 -3.959252 -0.888888 0.467938 17 6 0 -3.520853 -0.258868 -1.771037 18 6 0 2.648723 -0.981671 1.065039 19 6 0 -5.295087 -1.111940 0.193837 20 6 0 -4.854805 -0.469235 -2.098948 21 6 0 -3.098849 2.672062 1.363536 22 6 0 2.405589 -1.333995 2.361379 23 6 0 -5.718515 -0.892141 -1.105211 24 6 0 3.945275 -0.568262 0.497488 25 6 0 -2.663672 3.753357 -0.372757 26 6 0 5.125475 -0.627323 1.247370 27 6 0 4.005458 -0.104197 -0.820666 28 6 0 6.332592 -0.229246 0.701485 29 6 0 5.207961 0.295495 -1.377728 30 6 0 6.378715 0.235396 -0.616884 31 6 0 7.627352 0.648217 -1.187580 32 1 0 -1.534550 -2.011621 1.026049 33 1 0 -0.367405 1.031272 1.152754 34 1 0 -1.841112 0.414848 1.931137 35 1 0 -0.152401 -2.127371 -1.697983 36 1 0 -1.796847 -2.699610 -1.360560 37 1 0 -0.410256 -3.496471 -0.602777 38 1 0 -1.061731 1.216087 -1.354309 39 1 0 -2.822671 0.064268 -2.532554 40 1 0 -5.975529 -1.444220 0.967209 41 1 0 -5.223760 -0.311150 -3.104924 42 1 0 -3.501146 2.307854 2.297966 43 1 0 3.091865 -1.373985 3.193456 44 1 0 -2.688600 4.510623 -1.143390 45 1 0 5.108690 -0.993504 2.267178 46 1 0 3.093236 -0.060101 -1.401861 47 1 0 7.241064 -0.279454 1.290221 48 1 0 5.244562 0.655283 -2.399460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418857 0.000000 3 F 8.739474 4.677175 0.000000 4 O 4.621078 4.258403 6.295930 0.000000 5 N 5.098810 3.609683 6.181870 2.938998 0.000000 6 N 2.557051 5.304021 8.710117 3.123478 4.799859 7 N 5.965009 4.731486 6.519880 2.783418 1.353598 8 N 7.173520 4.978518 6.381383 4.795242 2.186338 9 N 9.344784 12.814068 15.786682 9.536036 11.059923 10 C 3.868248 2.879257 5.666520 1.409183 2.480757 11 C 2.833624 3.072995 6.359712 2.392436 3.842349 12 C 3.690244 2.948070 6.374377 2.407937 1.452777 13 C 5.022983 2.366899 4.131630 2.420308 2.913885 14 C 3.907604 4.078533 6.383707 2.817951 5.030559 15 C 1.746470 4.122596 7.830896 3.028178 4.311469 16 C 5.224407 1.354180 3.585333 3.732530 3.468282 17 C 6.263190 3.610764 3.609321 2.750824 3.655466 18 C 2.534899 6.231485 9.970621 4.401848 5.658675 19 C 6.523579 2.334337 2.343256 4.864552 4.504067 20 C 7.401031 4.104781 2.352583 4.138390 4.649653 21 C 5.974285 3.823895 6.097848 4.213093 1.339817 22 C 1.715953 5.987373 10.143541 5.145297 5.885895 23 C 7.485152 3.585756 1.342504 4.991001 4.981760 24 C 3.981256 7.611485 11.132600 5.194173 6.606478 25 C 7.100886 5.372062 6.596814 4.028478 2.091085 26 C 4.702329 8.697607 12.431435 6.561294 7.741199 27 C 4.972647 8.035225 11.076875 4.906284 6.666479 28 C 6.075428 9.970596 13.536597 7.481085 8.752640 29 C 6.288872 9.396428 12.298676 6.074884 7.814590 30 C 6.759958 10.287393 13.479265 7.274532 8.787981 31 C 8.189558 11.681817 14.744193 8.502497 10.025885 32 H 2.768473 2.316810 6.059555 3.303605 4.109139 33 H 3.302089 3.874670 7.430276 2.594507 2.073590 34 H 3.426913 2.292759 6.335082 3.354302 2.059994 35 H 4.375322 4.935631 6.941628 2.530153 5.196915 36 H 4.777787 3.898281 5.454285 3.106495 5.180362 37 H 3.805444 4.584465 7.067718 3.846025 5.941350 38 H 5.230979 4.596736 6.384705 0.976348 2.453919 39 H 6.480357 4.487381 4.492127 2.334604 3.854073 40 H 6.918969 2.572195 2.608147 5.835067 5.205082 41 H 8.358781 5.187629 2.592098 4.761268 5.444890 42 H 5.873607 3.460797 6.133792 4.887736 2.128941 43 H 2.451560 6.799676 11.102359 6.189352 6.712368 44 H 8.037630 6.371703 7.087622 4.624123 3.132367 45 H 4.431587 8.670547 12.663496 7.058316 7.995608 46 H 4.903013 7.417862 10.157866 3.974386 6.001328 47 H 6.773665 10.827046 14.527485 8.520374 9.662895 48 H 7.111302 9.873485 12.421036 6.225559 8.109680 6 7 8 9 10 6 N 0.000000 7 N 5.092931 0.000000 8 N 6.947481 2.248914 0.000000 9 N 7.609894 10.679503 12.641374 0.000000 10 C 3.224578 2.979964 4.503170 10.371940 0.000000 11 C 2.493725 4.459085 5.942928 10.045728 1.559522 12 C 3.568181 2.435991 3.608326 10.404931 1.545853 13 C 4.668079 3.413994 4.412267 11.817069 1.534904 14 C 3.027257 5.387632 7.031170 10.102607 2.553259 15 C 1.294887 4.904163 6.495891 8.865635 2.559095 16 C 5.508045 4.296817 4.686316 12.907658 2.568503 17 C 5.501841 3.691036 4.731126 12.220220 2.550355 18 C 1.380580 6.005994 7.749093 6.859985 4.441307 19 C 6.838177 5.214430 5.234449 14.207068 3.858576 20 C 6.834191 4.712823 5.271044 13.575708 3.841780 21 C 6.039565 2.196546 1.321864 12.232094 3.609005 22 C 2.310590 6.499645 7.948914 7.762238 4.818557 23 C 7.385740 5.360720 5.484393 14.486103 4.324017 24 C 2.459525 6.714907 8.588421 5.385691 5.549777 25 C 6.395830 1.319560 1.353769 11.703898 4.131815 26 C 3.743167 7.902752 9.664231 4.826422 6.837358 27 C 2.835797 6.499177 8.553762 4.827256 5.603708 28 C 4.877815 8.755072 10.581998 3.505895 7.934101 29 C 4.219042 7.507045 9.574649 3.506123 6.894854 30 C 5.071036 8.580854 10.543634 2.591175 7.961978 31 C 6.470545 9.712649 11.679840 1.157575 9.283253 32 H 3.325178 4.971201 6.098833 10.933620 2.140036 33 H 2.951452 2.743645 4.155433 9.428755 2.160046 34 H 4.047478 3.307169 3.916465 11.085760 2.190178 35 H 2.800553 5.296218 7.178771 9.321948 2.831344 36 H 4.063902 5.512616 6.992397 11.066698 2.771172 37 H 3.260094 6.391567 7.988113 10.147693 3.500382 38 H 3.788169 1.936277 4.070677 9.704605 1.941821 39 H 5.284974 3.541898 4.966768 11.528923 2.717369 40 H 7.564556 6.049437 5.787123 15.040307 4.718599 41 H 7.581713 5.288474 5.857331 13.995567 4.713651 42 H 6.386220 3.225837 2.150149 12.830839 4.018264 43 H 3.353042 7.361219 8.692201 7.728126 5.837957 44 H 7.104040 2.100418 2.150110 11.871998 4.966339 45 H 4.102135 8.322930 9.928825 5.627679 7.130067 46 H 2.456522 5.742375 7.883682 5.644829 4.818902 47 H 5.842435 9.709798 11.460393 3.488487 8.913800 48 H 4.847744 7.631097 9.760524 3.488591 7.217946 11 12 13 14 15 11 C 0.000000 12 C 2.545665 0.000000 13 C 2.526265 2.529168 0.000000 14 C 1.531728 3.905338 3.075082 0.000000 15 C 1.508249 2.909436 3.877550 2.488688 0.000000 16 C 3.150232 3.095438 1.391927 3.818465 4.482311 17 C 3.573404 3.637204 1.393837 3.638624 4.925848 18 C 3.677300 4.447510 5.913002 4.281621 2.220236 19 C 4.428685 4.394737 2.447031 4.838291 5.817746 20 C 4.743159 4.798126 2.435660 4.690748 6.173695 21 C 4.908975 2.534348 3.634930 6.131262 5.437096 22 C 3.915875 4.591255 6.199806 4.752877 2.436946 23 C 5.063077 5.076449 2.789131 5.180061 6.522397 24 C 4.944693 5.565057 7.049146 5.337714 3.586686 25 C 5.647826 3.482857 4.230946 6.578007 6.158145 26 C 6.169270 6.708522 8.342917 6.601271 4.727498 27 C 5.224585 5.799554 7.057551 5.393018 4.123152 28 C 7.360231 7.831010 9.444547 7.678420 5.974362 29 C 6.585284 7.065116 8.325915 6.663321 5.506948 30 C 7.541974 7.989640 9.440244 7.708215 6.303144 31 C 8.921010 9.314281 10.742991 9.019444 7.718492 32 H 1.092437 2.818106 2.632055 2.149126 2.108017 33 H 2.800554 1.090880 3.464926 4.150919 2.584111 34 H 2.763611 1.088423 2.829301 4.234777 3.124347 35 H 2.166126 4.184913 3.545728 1.089668 2.747404 36 H 2.173315 4.243626 2.706301 1.091575 3.443993 37 H 2.164012 4.701742 4.015534 1.092059 2.716893 38 H 3.226257 2.421526 2.732463 3.781807 3.761953 39 H 3.769839 3.874652 2.128820 3.657472 4.961757 40 H 5.135093 5.076729 3.422169 5.610494 6.452108 41 H 5.629599 5.706807 3.420867 5.400914 7.035378 42 H 5.100162 2.872105 3.949198 6.410499 5.617529 43 H 4.949726 5.470862 7.201989 5.791790 3.495970 44 H 6.495818 4.466426 5.026513 7.293517 6.997704 45 H 6.352373 6.892244 8.611094 6.898827 4.854407 46 H 4.574053 5.190580 6.209934 4.643592 3.717109 47 H 8.297941 8.737262 10.428921 8.648418 6.869361 48 H 7.048353 7.488493 8.571847 6.997766 6.137340 16 17 18 19 20 16 C 0.000000 17 C 2.366881 0.000000 18 C 6.635545 6.828575 0.000000 19 C 1.381788 2.781432 7.992501 0.000000 20 C 2.750823 1.389679 8.159432 2.421524 0.000000 21 C 3.771307 4.312074 6.817144 4.528833 4.993989 22 C 6.655406 7.304483 1.365190 8.002996 8.564791 23 C 2.360046 2.382033 8.644575 1.383882 1.382880 24 C 7.911082 7.809289 1.474473 9.261322 9.175658 25 C 4.892416 4.334500 7.260116 5.560260 5.060740 26 C 9.121852 9.165453 2.508607 10.484888 10.527527 27 C 8.106345 7.587653 2.483258 9.409829 8.959437 28 C 10.315605 10.158967 3.777460 11.672179 11.535071 29 C 9.425870 8.755238 3.761378 10.712828 10.117521 30 C 10.455353 9.978869 4.268836 11.779229 11.352753 31 C 11.804780 11.200255 5.702419 13.114720 12.565172 32 H 2.729688 3.852432 4.308374 3.955204 4.813383 33 H 4.130055 4.489682 3.627211 5.458473 5.741241 34 H 2.885688 4.120863 4.781110 4.156830 5.109357 35 H 4.551611 3.852676 4.097952 5.572908 5.002279 36 H 3.361267 3.016274 5.347704 4.144216 3.856280 37 H 4.532250 4.639259 4.296880 5.493829 5.581819 38 H 4.018349 2.897660 4.944781 5.073240 4.216895 39 H 3.347129 1.082489 6.631199 3.863872 2.145276 40 H 2.150125 3.863740 8.637201 1.082366 3.407042 41 H 3.833811 2.163766 8.933878 3.395317 1.083101 42 H 3.711876 4.810949 7.082511 4.397792 5.373776 43 H 7.575092 8.343723 2.209174 8.911079 9.590499 44 H 5.776301 4.882072 7.970537 6.339966 5.514030 45 H 9.245311 9.555935 2.738014 10.609022 10.890783 46 H 7.343066 6.627365 2.670670 8.603289 7.989035 47 H 11.246983 11.188860 4.651174 12.611509 12.563142 48 H 9.763023 8.835332 4.628256 10.996929 10.166222 21 22 23 24 25 21 C 0.000000 22 C 6.880626 0.000000 23 C 5.065659 8.843842 0.000000 24 C 7.801886 2.535956 9.801142 0.000000 25 C 2.091242 7.684663 5.607959 7.944300 0.000000 26 C 8.862219 3.022942 11.099409 1.399529 9.082179 27 C 7.934074 3.767942 9.759994 1.398751 7.717424 28 C 9.889791 4.404210 12.203801 2.419881 9.896862 29 C 9.064529 4.948681 10.994209 2.420100 8.656176 30 C 9.984169 5.207568 12.159473 2.794516 9.705690 31 C 11.209618 6.617483 13.434719 4.228116 10.780121 32 H 4.949527 4.215089 4.827118 5.691322 6.038754 33 H 3.193338 3.839890 6.118195 4.646192 3.874245 34 H 2.645578 4.612811 5.095280 6.041865 4.138861 35 H 6.410071 4.863247 5.732260 4.903250 6.530365 36 H 6.162043 5.777387 4.325694 6.400544 6.585433 37 H 7.010401 4.625095 5.934020 5.362429 7.595446 38 H 3.695456 5.686085 5.117842 5.628781 3.157119 39 H 4.696422 7.296603 3.367186 7.442200 4.277778 40 H 5.037473 8.496999 2.160040 9.970471 6.307036 41 H 5.777711 9.441061 2.140371 9.854679 5.526211 42 H 1.080578 6.939495 5.170909 8.183089 3.150175 43 H 7.618664 1.079318 9.814964 2.940365 8.493157 44 H 3.135808 8.508450 6.194490 8.514450 1.080717 45 H 9.034193 2.726090 11.340708 2.160132 9.482171 46 H 7.311228 4.032076 8.855916 2.142831 6.981655 47 H 10.753168 5.063720 13.193338 3.402067 10.822793 48 H 9.372302 5.889192 11.147137 3.402575 8.731881 26 27 28 29 30 26 C 0.000000 27 C 2.409330 0.000000 28 C 1.383325 2.783547 0.000000 29 C 2.783800 1.384228 2.421420 0.000000 30 C 2.406313 2.406076 1.398612 1.397556 0.000000 31 C 3.716904 3.717375 2.452532 2.452351 1.433600 32 H 6.805967 6.143314 8.073049 7.520797 8.388569 33 H 5.738607 4.930071 6.832460 6.166799 7.019628 34 H 7.077216 6.482608 8.290738 7.787956 8.607565 35 H 6.227457 4.706453 7.170457 5.891207 7.029006 36 H 7.682071 6.379216 8.743141 7.618286 8.718208 37 H 6.503796 5.572569 7.605383 6.822310 7.747074 38 H 6.960490 5.263491 7.809692 6.336961 7.540941 39 H 8.828315 7.041469 9.714113 8.116534 9.400244 40 H 11.134545 10.228013 12.370796 11.558364 12.568127 41 H 11.231611 9.509949 12.167363 10.591129 11.878825 42 H 9.172654 8.478971 10.280468 9.664825 10.507287 43 H 2.912100 4.308154 4.245310 5.306671 5.283199 44 H 9.652667 8.137022 10.356245 8.954210 10.038475 45 H 1.083687 3.397465 2.129183 3.867391 3.382450 46 H 3.386762 1.082534 3.866018 2.144549 3.390853 47 H 2.144427 3.867261 1.083722 3.403238 2.155404 48 H 3.867639 2.145876 3.403243 1.083846 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793638 0.000000 33 H 8.339067 3.261515 0.000000 34 H 9.971594 2.607857 1.776983 0.000000 35 H 8.275806 3.056810 4.260276 4.741849 0.000000 36 H 10.002670 2.497606 4.720121 4.531786 1.773560 37 H 9.062206 2.474246 4.856355 4.875089 1.772118 38 H 8.709217 4.038287 2.607990 3.470385 3.481911 39 H 10.552390 4.316506 4.532650 4.583764 3.553889 40 H 13.930534 4.477466 6.132988 4.634511 6.440401 41 H 13.028725 5.793687 6.596522 6.109934 5.567479 42 H 11.779087 4.913566 3.572324 2.544355 6.844919 43 H 6.622192 5.148587 4.681482 5.397003 5.917688 44 H 11.015399 6.969790 4.771384 5.190985 7.127611 45 H 4.579766 6.834443 5.943844 7.099024 6.684851 46 H 4.594109 5.578493 4.437701 5.973462 3.859462 47 H 2.673816 8.948832 7.721768 9.131197 8.185810 48 H 2.673274 8.050022 6.652350 8.307747 6.112482 36 37 38 39 40 36 H 0.000000 37 H 1.769706 0.000000 38 H 3.984109 4.816371 0.000000 39 H 3.172524 4.714090 2.411608 0.000000 40 H 4.945290 6.135867 6.050792 4.946149 0.000000 41 H 4.526729 6.291012 4.766507 2.496753 4.293166 42 H 6.431496 7.187357 4.525683 5.369164 4.687381 43 H 6.811450 5.584012 6.681542 8.356883 9.336955 44 H 7.268415 8.342462 3.680374 4.660239 7.121705 45 H 7.984844 6.705241 7.488095 9.330745 11.169287 46 H 5.557124 4.972085 4.346800 6.024275 9.474744 47 H 9.724590 8.513245 8.841187 10.770818 13.271750 48 H 7.868676 7.241692 6.416867 8.089948 11.900958 41 42 43 44 45 41 H 0.000000 42 H 6.246423 0.000000 43 H 10.485649 7.604316 0.000000 44 H 5.790005 4.165976 9.319368 0.000000 45 H 11.665531 9.221127 2.251742 10.135340 0.000000 46 H 8.493284 7.923497 4.779459 7.374819 4.288956 47 H 13.217040 11.095259 4.694269 11.290063 2.451801 48 H 10.536481 10.064005 6.327144 8.909344 4.951209 46 47 48 46 H 0.000000 47 H 4.949737 0.000000 48 H 2.476930 4.298081 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745296 0.0626686 0.0595679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7752205303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000017 -0.000045 0.000003 Rot= 1.000000 -0.000014 -0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2146 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3158 596. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776246 A.U. after 6 cycles NFock= 6 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 -0.000007491 -0.000002045 -0.000021260 2 9 -0.000001367 -0.000000444 -0.000004620 3 9 -0.000007757 0.000000528 -0.000000512 4 8 0.000006876 0.000002532 -0.000010730 5 7 -0.000000497 -0.000001289 0.000027847 6 7 0.000010220 0.000000014 0.000003552 7 7 -0.000001185 0.000002770 -0.000005751 8 7 0.000007976 -0.000009190 -0.000009712 9 7 -0.000009981 0.000000223 0.000001096 10 6 -0.000003676 -0.000008284 0.000016609 11 6 0.000000751 0.000002551 -0.000003048 12 6 -0.000002064 -0.000002435 -0.000006771 13 6 -0.000003420 0.000006046 -0.000023263 14 6 0.000000548 -0.000003255 -0.000008475 15 6 0.000002170 -0.000002645 0.000018985 16 6 -0.000002049 -0.000005297 0.000019508 17 6 0.000004517 0.000003675 0.000007389 18 6 -0.000013783 0.000000782 -0.000010753 19 6 -0.000000063 0.000000005 0.000000475 20 6 -0.000012890 -0.000000646 0.000003434 21 6 0.000004784 -0.000015387 0.000001848 22 6 0.000007640 -0.000006361 0.000007022 23 6 0.000016631 0.000006544 -0.000005360 24 6 0.000004248 -0.000000254 -0.000001408 25 6 -0.000008873 0.000016958 0.000014060 26 6 0.000007702 0.000003930 -0.000005473 27 6 -0.000002261 0.000000992 -0.000010621 28 6 -0.000011772 -0.000005643 0.000003671 29 6 0.000001743 -0.000000838 0.000008312 30 6 -0.000000940 0.000003732 -0.000009513 31 6 0.000010710 0.000004306 -0.000001734 32 1 0.000004887 -0.000004415 -0.000000045 33 1 -0.000000689 -0.000001354 0.000000094 34 1 -0.000002521 -0.000004435 0.000003328 35 1 -0.000001425 0.000003244 -0.000000548 36 1 -0.000000797 0.000003113 -0.000002965 37 1 -0.000001999 0.000000840 -0.000004465 38 1 -0.000001217 0.000005650 0.000001315 39 1 0.000002192 0.000002764 0.000002234 40 1 0.000001189 -0.000002108 0.000000647 41 1 -0.000000911 0.000004105 0.000000969 42 1 -0.000000733 0.000002924 0.000006974 43 1 0.000002826 -0.000005313 -0.000004192 44 1 -0.000000489 0.000002177 0.000005831 45 1 0.000001250 -0.000003154 0.000000286 46 1 0.000001293 0.000001981 -0.000000118 47 1 0.000002462 -0.000001769 -0.000000707 48 1 -0.000001765 0.000004176 -0.000003439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027847 RMS 0.000006971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016087 RMS 0.000003394 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= -1.58D-08 DEPred=-1.63D-08 R= 9.71D-01 Trust test= 9.71D-01 RLast= 1.90D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00159 0.00304 0.00353 0.00424 0.00703 Eigenvalues --- 0.00755 0.01013 0.01274 0.01527 0.01546 Eigenvalues --- 0.01723 0.01779 0.01818 0.02023 0.02108 Eigenvalues --- 0.02120 0.02172 0.02178 0.02195 0.02209 Eigenvalues --- 0.02211 0.02220 0.02233 0.02238 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02309 0.02319 Eigenvalues --- 0.02442 0.02517 0.02535 0.02963 0.03288 Eigenvalues --- 0.03844 0.04817 0.04945 0.05411 0.05587 Eigenvalues --- 0.05687 0.05834 0.06112 0.06270 0.06764 Eigenvalues --- 0.06969 0.07981 0.08642 0.09382 0.12785 Eigenvalues --- 0.14813 0.15866 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16014 0.16054 0.16161 0.16350 0.17054 Eigenvalues --- 0.17626 0.19050 0.19387 0.22018 0.22352 Eigenvalues --- 0.22769 0.23185 0.23550 0.23831 0.24057 Eigenvalues --- 0.24152 0.24520 0.24792 0.24966 0.25001 Eigenvalues --- 0.25058 0.25258 0.25834 0.25878 0.26908 Eigenvalues --- 0.27657 0.27980 0.28755 0.29392 0.31414 Eigenvalues --- 0.31686 0.32864 0.33031 0.34136 0.34573 Eigenvalues --- 0.34669 0.34727 0.34788 0.34990 0.35366 Eigenvalues --- 0.35461 0.35517 0.35520 0.35583 0.35626 Eigenvalues --- 0.35691 0.35721 0.35931 0.36038 0.36188 Eigenvalues --- 0.36579 0.40318 0.41018 0.42148 0.42763 Eigenvalues --- 0.43274 0.43363 0.45010 0.46057 0.46904 Eigenvalues --- 0.47061 0.47241 0.47608 0.47971 0.48166 Eigenvalues --- 0.48566 0.48770 0.50024 0.51524 0.52503 Eigenvalues --- 0.53030 0.55075 0.56155 0.57803 0.61293 Eigenvalues --- 0.64468 0.66097 1.29986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.10621021D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08460 -1.08460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055042 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30035 -0.00002 0.00001 -0.00003 -0.00002 3.30033 R2 3.24268 0.00001 -0.00002 0.00001 -0.00001 3.24267 R3 2.55903 -0.00000 0.00000 -0.00001 -0.00000 2.55902 R4 2.53697 0.00001 0.00002 0.00000 0.00003 2.53699 R5 2.66297 0.00001 0.00000 0.00001 0.00002 2.66299 R6 1.84503 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55793 0.00002 -0.00001 0.00002 0.00001 2.55794 R8 2.74535 0.00000 0.00003 -0.00001 0.00002 2.74537 R9 2.53189 -0.00001 -0.00001 -0.00001 -0.00002 2.53187 R10 2.44698 0.00000 -0.00001 0.00001 -0.00001 2.44698 R11 2.60892 -0.00001 0.00002 -0.00002 0.00000 2.60892 R12 2.49361 0.00001 -0.00001 0.00001 -0.00000 2.49361 R13 2.49796 0.00000 0.00000 0.00001 0.00001 2.49797 R14 2.55825 -0.00001 0.00001 -0.00002 -0.00001 2.55824 R15 2.18750 -0.00001 -0.00000 -0.00000 -0.00001 2.18749 R16 2.94707 0.00000 -0.00004 0.00002 -0.00002 2.94705 R17 2.92124 -0.00000 -0.00000 -0.00002 -0.00002 2.92122 R18 2.90055 0.00000 -0.00001 0.00000 -0.00001 2.90054 R19 2.89455 0.00000 -0.00001 0.00001 0.00000 2.89455 R20 2.85018 0.00000 -0.00001 0.00001 -0.00000 2.85018 R21 2.06441 0.00000 0.00001 -0.00000 0.00000 2.06441 R22 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05682 0.00000 0.00001 0.00000 0.00001 2.05683 R24 2.63036 0.00001 -0.00002 0.00002 -0.00000 2.63036 R25 2.63397 -0.00001 0.00001 -0.00001 -0.00001 2.63396 R26 2.05917 -0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00001 -0.00000 0.00001 2.06278 R28 2.06369 -0.00000 0.00001 -0.00000 0.00000 2.06369 R29 2.61120 -0.00000 0.00003 -0.00001 0.00002 2.61122 R30 2.62611 0.00001 -0.00001 0.00001 0.00000 2.62611 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57983 0.00000 -0.00000 0.00001 0.00001 2.57984 R33 2.78635 0.00000 -0.00001 0.00001 -0.00000 2.78635 R34 2.61516 0.00000 -0.00003 0.00001 -0.00002 2.61514 R35 2.04538 0.00000 -0.00000 0.00000 -0.00000 2.04537 R36 2.61326 -0.00001 0.00001 -0.00001 -0.00000 2.61326 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03962 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64473 0.00000 -0.00000 0.00001 0.00000 2.64473 R41 2.64326 0.00000 -0.00001 0.00001 -0.00001 2.64325 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61411 -0.00001 0.00001 -0.00001 -0.00001 2.61410 R44 2.04787 0.00000 0.00001 0.00000 0.00001 2.04788 R45 2.61581 -0.00000 0.00001 -0.00000 0.00000 2.61582 R46 2.04569 -0.00000 0.00001 -0.00001 -0.00000 2.04569 R47 2.64299 0.00000 -0.00002 0.00001 -0.00001 2.64299 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64100 -0.00000 -0.00000 -0.00000 -0.00001 2.64099 R50 2.04817 0.00000 -0.00000 0.00001 0.00000 2.04817 R51 2.70911 0.00000 0.00001 -0.00001 0.00001 2.70912 A1 1.56146 0.00000 -0.00001 0.00001 0.00000 1.56146 A2 1.87782 0.00000 0.00005 -0.00003 0.00002 1.87784 A3 2.10169 0.00000 -0.00002 0.00000 -0.00002 2.10167 A4 1.90725 -0.00001 -0.00000 -0.00001 -0.00001 1.90724 A5 2.27395 0.00000 0.00002 0.00000 0.00003 2.27398 A6 1.95699 0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 0.00000 -0.00000 0.00001 0.00001 1.79643 A8 1.79430 0.00001 -0.00002 0.00003 0.00000 1.79431 A9 1.87245 -0.00000 0.00000 0.00001 0.00001 1.87246 A10 1.90345 0.00000 0.00005 -0.00003 0.00002 1.90346 A11 1.92888 0.00000 0.00001 -0.00004 -0.00003 1.92886 A12 1.92197 0.00000 -0.00001 0.00004 0.00003 1.92200 A13 1.91023 0.00000 -0.00002 0.00004 0.00002 1.91025 A14 1.92616 -0.00001 -0.00003 -0.00001 -0.00005 1.92611 A15 1.94376 -0.00001 -0.00001 -0.00001 -0.00002 1.94374 A16 1.97313 0.00000 0.00001 0.00002 0.00003 1.97316 A17 1.85464 0.00000 0.00002 0.00001 0.00003 1.85467 A18 1.91808 0.00000 0.00002 -0.00000 0.00002 1.91810 A19 1.89912 0.00000 -0.00003 -0.00000 -0.00003 1.89909 A20 1.87132 -0.00000 -0.00002 -0.00002 -0.00004 1.87129 A21 1.94790 0.00000 0.00004 -0.00004 -0.00000 1.94790 A22 1.89151 -0.00000 -0.00002 0.00000 -0.00002 1.89149 A23 1.87536 -0.00000 -0.00000 0.00001 0.00001 1.87537 A24 1.89867 -0.00000 0.00003 0.00000 0.00003 1.89870 A25 1.94261 -0.00000 -0.00003 0.00001 -0.00002 1.94259 A26 1.90681 0.00000 -0.00002 0.00002 0.00000 1.90681 A27 2.14024 -0.00001 -0.00001 -0.00000 -0.00001 2.14023 A28 2.11235 0.00000 0.00001 -0.00001 0.00000 2.11235 A29 2.03058 0.00000 -0.00000 0.00001 0.00001 2.03060 A30 1.92523 -0.00000 0.00001 -0.00001 0.00000 1.92523 A31 1.93321 -0.00000 0.00001 -0.00001 -0.00001 1.93321 A32 1.91984 0.00000 0.00001 -0.00000 0.00001 1.91986 A33 1.89890 0.00000 -0.00001 0.00000 -0.00001 1.89890 A34 1.89601 0.00000 -0.00002 0.00002 -0.00000 1.89601 A35 1.88981 0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98290 0.00000 0.00000 0.00001 0.00001 1.98291 A37 2.10988 -0.00000 -0.00004 -0.00000 -0.00005 2.10984 A38 2.19003 0.00000 0.00004 -0.00001 0.00004 2.19007 A39 2.07794 0.00000 -0.00001 0.00002 0.00001 2.07795 A40 2.04413 0.00000 -0.00000 -0.00000 -0.00000 2.04413 A41 2.16111 -0.00001 0.00001 -0.00002 -0.00001 2.16110 A42 2.13099 -0.00000 -0.00001 0.00000 -0.00001 2.13099 A43 2.05972 -0.00000 0.00001 -0.00001 -0.00000 2.05972 A44 2.09244 0.00000 -0.00001 0.00001 0.00001 2.09245 A45 2.00012 0.00000 -0.00002 0.00001 -0.00001 2.00011 A46 2.07565 0.00000 -0.00001 0.00000 -0.00001 2.07564 A47 2.20740 -0.00000 0.00003 -0.00001 0.00002 2.20742 A48 2.04470 -0.00000 -0.00001 0.00000 -0.00001 2.04469 A49 2.11247 -0.00000 -0.00002 -0.00000 -0.00002 2.11245 A50 2.12601 0.00000 0.00003 -0.00000 0.00003 2.12604 A51 2.06719 -0.00000 0.00000 -0.00001 -0.00001 2.06719 A52 2.12240 0.00000 -0.00001 0.00001 -0.00000 2.12239 A53 2.09359 0.00000 0.00001 0.00000 0.00001 2.09360 A54 1.92774 -0.00000 0.00001 -0.00001 0.00000 1.92774 A55 2.14371 0.00001 -0.00001 0.00003 0.00002 2.14373 A56 2.21173 -0.00001 -0.00001 -0.00002 -0.00002 2.21170 A57 1.92328 -0.00001 0.00002 -0.00002 0.00000 1.92328 A58 2.10963 0.00000 -0.00003 0.00002 -0.00001 2.10962 A59 2.25025 0.00000 0.00001 -0.00000 0.00001 2.25026 A60 2.06834 -0.00000 0.00001 -0.00001 -0.00000 2.06834 A61 2.08307 -0.00000 -0.00001 -0.00000 -0.00002 2.08305 A62 2.13178 0.00000 0.00001 0.00001 0.00002 2.13180 A63 2.12169 -0.00000 0.00002 -0.00001 0.00001 2.12171 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07448 0.00000 -0.00002 0.00000 -0.00002 2.07446 A66 1.99904 -0.00001 0.00001 -0.00002 -0.00001 1.99904 A67 2.12565 0.00000 0.00001 0.00000 0.00002 2.12567 A68 2.15848 0.00000 -0.00003 0.00002 -0.00001 2.15847 A69 2.10863 0.00000 0.00001 -0.00000 0.00001 2.10864 A70 2.10067 0.00000 0.00002 0.00000 0.00002 2.10069 A71 2.07386 -0.00000 -0.00002 -0.00000 -0.00003 2.07383 A72 2.10880 -0.00000 0.00002 -0.00001 0.00001 2.10881 A73 2.07511 0.00000 0.00000 0.00000 0.00001 2.07511 A74 2.09928 0.00000 -0.00002 0.00000 -0.00001 2.09926 A75 2.09019 0.00000 0.00001 -0.00000 0.00001 2.09020 A76 2.09879 -0.00000 -0.00001 0.00000 -0.00001 2.09877 A77 2.09420 -0.00000 0.00000 -0.00000 0.00000 2.09420 A78 2.09005 0.00000 0.00000 0.00001 0.00001 2.09006 A79 2.09967 -0.00000 -0.00000 -0.00001 -0.00001 2.09966 A80 2.09347 0.00000 -0.00000 0.00000 0.00000 2.09347 A81 2.09421 -0.00000 -0.00002 0.00000 -0.00002 2.09419 A82 2.09397 0.00000 0.00001 -0.00000 0.00001 2.09399 A83 2.09500 0.00000 0.00000 -0.00000 0.00000 2.09501 A84 3.14145 0.00000 -0.00005 0.00006 0.00001 3.14145 A85 3.14119 -0.00000 0.00015 -0.00015 -0.00001 3.14119 D1 0.00661 0.00000 -0.00003 0.00004 0.00001 0.00662 D2 3.12059 -0.00000 -0.00002 -0.00002 -0.00004 3.12056 D3 -0.00444 -0.00000 0.00004 -0.00001 0.00003 -0.00442 D4 3.13151 0.00000 0.00007 0.00002 0.00008 3.13160 D5 -2.81657 -0.00000 0.00030 -0.00006 0.00023 -2.81634 D6 -0.73522 0.00000 0.00031 -0.00003 0.00028 -0.73494 D7 1.38516 -0.00000 0.00031 -0.00009 0.00021 1.38537 D8 3.11723 -0.00000 0.00006 -0.00003 0.00004 3.11727 D9 -0.00071 0.00000 -0.00001 0.00002 0.00002 -0.00070 D10 -0.97688 -0.00000 -0.00014 0.00013 -0.00001 -0.97688 D11 1.11353 0.00000 -0.00009 0.00011 0.00002 1.11355 D12 -3.11113 0.00000 -0.00012 0.00014 0.00002 -3.11111 D13 2.13546 -0.00000 -0.00005 0.00007 0.00002 2.13547 D14 -2.05732 -0.00000 -0.00001 0.00005 0.00004 -2.05728 D15 0.00120 -0.00000 -0.00004 0.00008 0.00004 0.00124 D16 -0.00374 0.00000 -0.00009 0.00011 0.00003 -0.00371 D17 -3.14003 0.00000 0.00001 -0.00001 -0.00000 -3.14003 D18 -3.11860 0.00000 -0.00016 0.00017 0.00000 -3.11860 D19 0.02830 0.00000 -0.00007 0.00004 -0.00002 0.02828 D20 -0.00679 -0.00000 0.00001 -0.00005 -0.00004 -0.00683 D21 -3.11929 0.00000 -0.00000 0.00001 0.00001 -3.11928 D22 0.00330 0.00000 0.00002 0.00004 0.00006 0.00336 D23 -3.13383 0.00000 -0.00004 0.00001 -0.00003 -3.13386 D24 0.00498 -0.00000 0.00010 -0.00015 -0.00005 0.00493 D25 -3.13978 0.00000 -0.00004 0.00005 0.00001 -3.13977 D26 0.00631 -0.00000 0.00014 -0.00019 -0.00005 0.00625 D27 -3.14085 -0.00000 0.00003 -0.00006 -0.00003 -3.14087 D28 -0.00716 0.00000 -0.00015 0.00022 0.00007 -0.00709 D29 3.13767 -0.00000 -0.00001 0.00001 0.00000 3.13767 D30 -0.91615 -0.00000 0.00006 -0.00003 0.00003 -0.91613 D31 1.25350 0.00000 0.00008 -0.00002 0.00006 1.25355 D32 -2.98173 0.00000 0.00008 -0.00003 0.00005 -2.98168 D33 -2.98557 -0.00000 0.00001 -0.00002 -0.00002 -2.98558 D34 -0.81592 -0.00000 0.00003 -0.00001 0.00002 -0.81590 D35 1.23204 -0.00000 0.00003 -0.00002 0.00001 1.23205 D36 1.17724 0.00000 0.00006 -0.00005 0.00001 1.17725 D37 -2.93629 0.00000 0.00009 -0.00004 0.00004 -2.93625 D38 -0.88833 0.00000 0.00009 -0.00005 0.00004 -0.88829 D39 1.16593 0.00000 -0.00019 0.00009 -0.00010 1.16583 D40 -0.92025 -0.00000 -0.00021 0.00011 -0.00009 -0.92035 D41 -3.02213 -0.00000 -0.00019 0.00008 -0.00011 -3.02223 D42 -3.06696 0.00000 -0.00017 0.00010 -0.00006 -3.06703 D43 1.13004 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0.00000 -0.00014 0.00015 0.00001 1.06082 D62 -1.02774 0.00000 -0.00015 0.00016 0.00000 -1.02774 D63 1.94312 0.00000 0.00014 0.00002 0.00016 1.94328 D64 -1.22954 0.00000 0.00016 -0.00005 0.00011 -1.22943 D65 -2.15646 -0.00000 0.00015 0.00002 0.00017 -2.15629 D66 0.95407 -0.00000 0.00017 -0.00005 0.00012 0.95419 D67 -0.09502 -0.00000 0.00013 0.00000 0.00013 -0.09489 D68 3.01551 -0.00000 0.00014 -0.00006 0.00008 3.01559 D69 -0.00088 0.00000 -0.00002 -0.00002 -0.00004 -0.00092 D70 -3.14146 -0.00000 -0.00002 -0.00002 -0.00004 -3.14150 D71 3.13653 0.00000 -0.00001 0.00001 0.00000 3.13653 D72 -0.00406 0.00000 -0.00001 0.00001 0.00001 -0.00405 D73 3.14098 0.00000 0.00002 0.00002 0.00004 3.14103 D74 0.00753 0.00000 0.00001 0.00003 0.00005 0.00758 D75 0.00350 -0.00000 0.00001 -0.00001 -0.00000 0.00350 D76 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13899 -0.00000 0.00000 -0.00001 -0.00000 -3.13900 D78 0.00275 -0.00000 0.00000 -0.00001 -0.00000 0.00274 D79 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00160 D80 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D81 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D82 -3.14087 0.00000 -0.00001 0.00000 -0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00001 -0.00000 3.13267 D84 -0.00757 -0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D85 0.00173 -0.00000 -0.00004 -0.00001 -0.00005 0.00168 D86 -3.13364 -0.00000 -0.00007 -0.00005 -0.00012 -3.13376 D87 3.13847 0.00000 0.00003 0.00002 0.00004 3.13851 D88 0.00310 -0.00000 -0.00000 -0.00002 -0.00002 0.00307 D89 -3.03218 -0.00000 -0.00079 -0.00024 -0.00103 -3.03321 D90 0.11003 -0.00000 -0.00078 -0.00026 -0.00104 0.10899 D91 0.11445 -0.00000 -0.00086 -0.00027 -0.00113 0.11332 D92 -3.02652 -0.00000 -0.00085 -0.00029 -0.00114 -3.02766 D93 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D94 0.00158 -0.00000 0.00001 0.00000 0.00001 0.00159 D95 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D96 -3.14016 -0.00000 0.00000 0.00000 0.00001 -3.14015 D97 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D98 -0.00204 -0.00000 -0.00001 0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00001 -0.00000 0.00000 -0.00194 D100 3.13822 0.00000 -0.00000 -0.00000 -0.00000 3.13822 D101 -3.13595 -0.00000 -0.00004 -0.00002 -0.00006 -3.13601 D102 0.01277 -0.00000 -0.00008 -0.00002 -0.00011 0.01266 D103 0.00503 -0.00000 -0.00005 0.00000 -0.00005 0.00498 D104 -3.12943 -0.00000 -0.00009 -0.00001 -0.00010 -3.12953 D105 3.13711 0.00000 0.00003 0.00001 0.00004 3.13715 D106 -0.00267 0.00000 0.00003 0.00001 0.00004 -0.00263 D107 -0.00388 -0.00000 0.00004 -0.00000 0.00003 -0.00385 D108 3.13952 -0.00000 0.00004 -0.00001 0.00003 3.13956 D109 -0.00283 0.00000 0.00003 0.00000 0.00003 -0.00280 D110 -3.14087 -0.00000 -0.00000 -0.00000 -0.00001 -3.14087 D111 3.13174 0.00000 0.00007 0.00001 0.00008 3.13182 D112 -0.00630 0.00000 0.00004 0.00001 0.00005 -0.00626 D113 0.00056 0.00000 -0.00001 0.00000 -0.00000 0.00056 D114 -3.13978 0.00000 -0.00001 -0.00000 -0.00001 -3.13979 D115 3.14032 0.00000 -0.00001 0.00001 -0.00000 3.14031 D116 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14081 -0.00000 -0.00001 -0.00000 -0.00001 -3.14082 D119 3.13747 0.00000 0.00003 0.00000 0.00004 3.13751 D120 -0.00276 -0.00000 0.00002 0.00000 0.00002 -0.00274 D121 0.00170 0.00000 -0.00001 -0.00000 -0.00001 0.00169 D122 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14114 0.00000 -0.00001 0.00000 -0.00001 -3.14114 D124 -0.00090 0.00000 0.00000 0.00000 0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003457 0.000006 NO RMS Displacement 0.000550 0.000004 NO Predicted change in Energy=-1.053106D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750013 -1.736888 2.565109 2 9 0 -3.544854 -1.107482 1.738550 3 9 0 -7.011350 -1.100020 -1.401416 4 8 0 -0.866053 0.262935 -1.274754 5 7 0 -2.120073 2.042405 0.699680 6 7 0 1.542404 -1.025714 0.240282 7 7 0 -1.828226 2.733301 -0.427144 8 7 0 -3.466588 3.764807 0.717118 9 7 0 8.635616 0.982023 -1.648020 10 6 0 -1.556198 -0.220795 -0.145362 11 6 0 -0.890805 -1.571463 0.260871 12 6 0 -1.424021 0.804134 1.004280 13 6 0 -3.034928 -0.459883 -0.480195 14 6 0 -0.808480 -2.533043 -0.928573 15 6 0 0.475752 -1.395657 0.874411 16 6 0 -3.959212 -0.888994 0.467972 17 6 0 -3.520974 -0.258621 -1.770941 18 6 0 2.648734 -0.981799 1.064969 19 6 0 -5.295082 -1.111967 0.193937 20 6 0 -4.854960 -0.468895 -2.098778 21 6 0 -3.098797 2.672032 1.363576 22 6 0 2.405602 -1.334477 2.361215 23 6 0 -5.718595 -0.891936 -1.105034 24 6 0 3.945283 -0.568277 0.497490 25 6 0 -2.663509 3.753386 -0.372657 26 6 0 5.125304 -0.626318 1.247736 27 6 0 4.005658 -0.105148 -0.820980 28 6 0 6.332419 -0.228211 0.701878 29 6 0 5.208166 0.294581 -1.378012 30 6 0 6.378741 0.235472 -0.616818 31 6 0 7.627380 0.648337 -1.187490 32 1 0 -1.534498 -2.011766 1.025866 33 1 0 -0.367415 1.031160 1.152811 34 1 0 -1.841158 0.414698 1.931110 35 1 0 -0.152507 -2.127239 -1.698247 36 1 0 -1.796931 -2.699508 -1.360774 37 1 0 -0.410288 -3.496445 -0.603156 38 1 0 -1.061651 1.216188 -1.354191 39 1 0 -2.822838 0.064614 -2.532459 40 1 0 -5.975453 -1.444358 0.967323 41 1 0 -5.223989 -0.310633 -3.104697 42 1 0 -3.501154 2.307830 2.297983 43 1 0 3.091881 -1.374750 3.193275 44 1 0 -2.688391 4.510687 -1.143258 45 1 0 5.108400 -0.991675 2.267841 46 1 0 3.093584 -0.061805 -1.402463 47 1 0 7.240741 -0.277627 1.290916 48 1 0 5.244901 0.653628 -2.400000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418737 0.000000 3 F 8.739433 4.677183 0.000000 4 O 4.621202 4.258406 6.295901 0.000000 5 N 5.099047 3.609853 6.181750 2.938958 0.000000 6 N 2.557044 5.303932 8.710190 3.123558 4.799807 7 N 5.965189 4.731665 6.519842 2.783331 1.353604 8 N 7.173802 4.978819 6.381228 4.795148 2.186338 9 N 9.344820 12.814005 15.786807 9.536149 11.059880 10 C 3.868307 2.879252 5.666515 1.409192 2.480752 11 C 2.833577 3.072912 6.359759 2.392441 3.842356 12 C 3.690448 2.948111 6.374278 2.407950 1.452785 13 C 5.022987 2.366905 4.131629 2.420291 2.913848 14 C 3.907502 4.078421 6.383787 2.817916 5.030528 15 C 1.746458 4.122506 7.830931 3.028247 4.311509 16 C 5.224338 1.354178 3.585344 3.732515 3.468317 17 C 6.263221 3.610770 3.609325 2.750787 3.655300 18 C 2.534901 6.231376 9.970670 4.401977 5.658690 19 C 6.523509 2.334341 2.343260 4.864536 4.504057 20 C 7.401038 4.104784 2.352584 4.138353 4.649473 21 C 5.974579 3.824172 6.097674 4.213037 1.339809 22 C 1.715949 5.987251 10.143538 5.145457 5.886066 23 C 7.485104 3.585747 1.342519 4.990961 4.981638 24 C 3.981261 7.611381 11.132672 5.194297 6.606443 25 C 7.101106 5.372336 6.596788 4.028384 2.091096 26 C 4.702340 8.697359 12.431443 6.561257 7.740668 27 C 4.972665 8.035304 11.077055 4.906625 6.667007 28 C 6.075441 9.970373 13.536620 7.481063 8.752161 29 C 6.288894 9.396494 12.298864 6.075180 7.815036 30 C 6.759988 10.287324 13.479380 7.274660 8.787947 31 C 8.189595 11.681756 14.744319 8.502621 10.025851 32 H 2.768360 2.316718 6.059611 3.303625 4.109209 33 H 3.302320 3.874661 7.430200 2.594587 2.073585 34 H 3.427163 2.292748 6.334903 3.354315 2.060011 35 H 4.375285 4.935534 6.941687 2.530104 5.196855 36 H 4.777668 3.898152 5.454373 3.106445 5.180313 37 H 3.805291 4.584347 7.067821 3.845998 5.941347 38 H 5.231032 4.596823 6.384824 0.976351 2.453829 39 H 6.480422 4.487386 4.492134 2.334557 3.853863 40 H 6.918843 2.572176 2.608175 5.835043 5.205104 41 H 8.358804 5.187630 2.592095 4.761227 5.444665 42 H 5.873970 3.461102 6.133553 4.887720 2.128945 43 H 2.451547 6.799553 11.102340 6.189551 6.712632 44 H 8.037835 6.371983 7.087641 4.624024 3.132382 45 H 4.431618 8.670200 12.663472 7.058195 7.994723 46 H 4.903045 7.418104 10.158129 3.974983 6.002410 47 H 6.773666 10.826731 14.527460 8.520269 9.662140 48 H 7.111321 9.873647 12.421278 6.225960 8.110460 6 7 8 9 10 6 N 0.000000 7 N 5.092819 0.000000 8 N 6.947407 2.248904 0.000000 9 N 7.609885 10.679396 12.641247 0.000000 10 C 3.224585 2.979947 4.503164 10.371973 0.000000 11 C 2.493747 4.459049 5.942945 10.045738 1.559512 12 C 3.568153 2.435989 3.608341 10.404934 1.545843 13 C 4.668106 3.413996 4.412244 11.817127 1.534900 14 C 3.027361 5.387550 7.031128 10.102685 2.553232 15 C 1.294884 4.904147 6.495935 8.865630 2.559112 16 C 5.508022 4.296901 4.686429 12.907665 2.568491 17 C 5.501932 3.690906 4.730895 12.220352 2.550350 18 C 1.380581 6.005959 7.749093 6.860004 4.441338 19 C 6.838188 5.214491 5.234504 14.207109 3.858571 20 C 6.834289 4.712699 5.270775 13.575860 3.841772 21 C 6.039525 2.196538 1.321868 12.232019 3.609010 22 C 2.310586 6.499775 7.949112 7.762294 4.818618 23 C 7.385789 5.360676 5.484253 14.486198 4.323997 24 C 2.459518 6.714817 8.588346 5.385710 5.549801 25 C 6.395717 1.319560 1.353764 11.703727 4.131818 26 C 3.743214 7.902142 9.663547 4.826433 6.837224 27 C 2.835725 6.499701 8.554342 4.827260 5.603934 28 C 4.877840 8.754506 10.581350 3.505910 7.933987 29 C 4.218989 7.507485 9.575145 3.506122 6.895046 30 C 5.071032 8.580760 10.543534 2.591177 7.962016 31 C 6.470542 9.712554 11.679728 1.157572 9.283293 32 H 3.325172 4.971235 6.098942 10.933602 2.140052 33 H 2.951415 2.743631 4.155421 9.428766 2.160058 34 H 4.047491 3.307181 3.916507 11.085794 2.190158 35 H 2.800709 5.296092 7.178672 9.322078 2.831312 36 H 4.064003 5.512537 6.992336 11.066807 2.771136 37 H 3.260200 6.391499 7.988108 10.147748 3.500366 38 H 3.788083 1.936152 4.070565 9.704543 1.941846 39 H 5.285096 3.541680 4.966447 11.529095 2.717364 40 H 7.564524 6.049534 5.787262 15.040302 4.718579 41 H 7.581840 5.288292 5.856957 13.995768 4.713643 42 H 6.386245 3.225838 2.150142 12.830818 4.018300 43 H 3.353040 7.361452 8.692521 7.728228 5.838043 44 H 7.103910 2.100429 2.150100 11.871789 4.966345 45 H 4.102253 8.321969 9.927702 5.627673 7.129843 46 H 2.456398 5.743525 7.884887 5.644820 4.819341 47 H 5.842475 9.708944 11.459381 3.488515 8.913600 48 H 4.847655 7.631928 9.761450 3.488591 7.218237 11 12 13 14 15 11 C 0.000000 12 C 2.545671 0.000000 13 C 2.526272 2.529116 0.000000 14 C 1.531728 3.905325 3.075078 0.000000 15 C 1.508249 2.909482 3.877564 2.488704 0.000000 16 C 3.150202 3.095400 1.391926 3.818422 4.482276 17 C 3.573459 3.637103 1.393834 3.638710 4.925907 18 C 3.677311 4.447536 5.913032 4.281693 2.220235 19 C 4.428688 4.394680 2.447032 4.838294 5.817736 20 C 4.743219 4.798011 2.435653 4.690852 6.173753 21 C 4.909016 2.534365 3.634895 6.131256 5.437166 22 C 3.915853 4.591399 6.199830 4.752851 2.436935 23 C 5.063103 5.076340 2.789115 5.180116 6.522413 24 C 4.944706 5.565049 7.049181 5.337810 3.586680 25 C 5.647818 3.482868 4.230975 6.577945 6.158147 26 C 6.169341 6.708139 8.342831 6.601644 4.727535 27 C 5.224541 5.799982 7.057749 5.392789 4.123106 28 C 7.360284 7.830680 9.444477 7.678741 5.974383 29 C 6.585249 7.065470 8.326097 6.663144 5.506910 30 C 7.541993 7.989646 9.440304 7.708308 6.303144 31 C 8.921028 9.314290 10.743055 9.019532 7.718493 32 H 1.092439 2.818149 2.632081 2.149107 2.107992 33 H 2.800561 1.090880 3.464901 4.150933 2.584159 34 H 2.763640 1.088429 2.829200 4.234783 3.124431 35 H 2.166129 4.184896 3.545712 1.089668 2.747451 36 H 2.173311 4.243590 2.706285 1.091578 3.444004 37 H 2.164023 4.701753 4.015540 1.092060 2.716906 38 H 3.226238 2.421464 2.732564 3.781796 3.761915 39 H 3.769906 3.874545 2.128818 3.657583 4.961839 40 H 5.135063 5.076673 3.422161 5.610461 6.452058 41 H 5.629674 5.706677 3.420859 5.401051 7.035455 42 H 5.100261 2.872150 3.949161 6.410555 5.617664 43 H 4.949695 5.471070 7.202024 5.791726 3.495956 44 H 6.495802 4.466440 5.026560 7.293441 6.997691 45 H 6.352522 6.891592 8.610940 6.899445 4.854511 46 H 4.573959 5.191437 6.210290 4.643026 3.717037 47 H 8.298015 8.736731 10.428779 8.648872 6.869392 48 H 7.048273 7.489079 8.572113 6.997384 6.137273 16 17 18 19 20 16 C 0.000000 17 C 2.366887 0.000000 18 C 6.635508 6.828666 0.000000 19 C 1.381797 2.781439 7.992488 0.000000 20 C 2.750828 1.389679 8.159521 2.421526 0.000000 21 C 3.771382 4.311862 6.817167 4.528837 4.993738 22 C 6.655350 7.304553 1.365193 8.002946 8.564843 23 C 2.360040 2.382028 8.644605 1.383872 1.382880 24 C 7.911053 7.809396 1.474473 9.261322 9.175770 25 C 4.892565 4.334356 7.260074 5.560383 5.060593 26 C 9.121702 9.165465 2.508618 10.484789 10.527564 27 C 8.106477 7.587897 2.483256 9.409969 8.959667 28 C 10.315474 10.158992 3.777467 11.672096 11.535122 29 C 9.425992 8.755474 3.761381 10.712966 10.117752 30 C 10.455356 9.979003 4.268853 11.779264 11.352901 31 C 11.804790 11.200393 5.702441 13.114765 12.565328 32 H 2.729670 3.852497 4.308340 3.955217 4.813452 33 H 4.130012 4.489632 3.627241 5.458419 5.741171 34 H 2.885574 4.120719 4.781165 4.156690 5.109181 35 H 4.551566 3.852738 4.098090 5.572901 5.002359 36 H 3.361210 3.016371 5.347774 4.144210 3.856401 37 H 4.532215 4.639353 4.296941 5.493843 5.581940 38 H 4.018449 2.897760 4.944739 5.073357 4.217002 39 H 3.347133 1.082490 6.631332 3.863880 2.145281 40 H 2.150118 3.863745 8.637135 1.082365 3.407052 41 H 3.833814 2.163763 8.934000 3.395317 1.083099 42 H 3.711932 4.810739 7.082592 4.397749 5.373499 43 H 7.575035 8.343803 2.209181 8.911018 9.590552 44 H 5.776470 4.881954 7.970481 6.340123 5.513916 45 H 9.245088 9.555900 2.738056 10.608864 10.890785 46 H 7.343344 6.627737 2.670674 8.603549 7.989363 47 H 11.246775 11.188827 4.651176 12.611358 12.563144 48 H 9.763229 8.835637 4.628251 10.997140 10.166513 21 22 23 24 25 21 C 0.000000 22 C 6.880829 0.000000 23 C 5.065495 8.843829 0.000000 24 C 7.801844 2.535971 9.801192 0.000000 25 C 2.091245 7.684810 5.607936 7.944184 0.000000 26 C 8.861623 3.022929 11.099379 1.399531 9.081470 27 C 7.934627 3.767997 9.760165 1.398748 7.717971 28 C 9.889241 4.404216 12.203786 2.419884 9.896184 29 C 9.065000 4.948739 10.994383 2.420105 8.656636 30 C 9.984113 5.207615 12.159562 2.794533 9.705546 31 C 11.209557 6.617540 13.434817 4.228138 10.779967 32 H 4.949651 4.215005 4.827155 5.691295 6.038833 33 H 3.193326 3.840066 6.118112 4.646182 3.874224 34 H 2.645620 4.612979 5.095094 6.041887 4.138893 35 H 6.410022 4.863294 5.732296 4.903417 6.530243 36 H 6.162011 5.777352 4.325757 6.400649 6.585376 37 H 7.010436 4.625023 5.934094 5.362516 7.595405 38 H 3.695362 5.686122 5.117949 5.628714 3.157013 39 H 4.696154 7.296718 3.367186 7.442352 4.277518 40 H 5.037542 8.496887 2.160048 9.970419 6.307222 41 H 5.777386 9.441140 2.140374 9.854830 5.525971 42 H 1.080579 6.939753 5.170694 8.183104 3.150174 43 H 7.618972 1.079317 9.814941 2.940399 8.493419 44 H 3.135810 8.508586 6.194508 8.514314 1.080718 45 H 9.033190 2.726050 11.340637 2.160150 9.481055 46 H 7.312347 4.032157 8.856189 2.142831 6.982858 47 H 10.752294 5.063698 13.193269 3.402065 10.821771 48 H 9.373140 5.889258 11.147374 3.402574 8.732787 26 27 28 29 30 26 C 0.000000 27 C 2.409318 0.000000 28 C 1.383321 2.783533 0.000000 29 C 2.783788 1.384230 2.421404 0.000000 30 C 2.406315 2.406081 1.398609 1.397553 0.000000 31 C 3.716915 3.717384 2.452544 2.452354 1.433605 32 H 6.806001 6.143237 8.073067 7.520730 8.388554 33 H 5.738136 4.930600 6.832066 6.167229 7.019639 34 H 7.076885 6.483016 8.290458 7.788305 8.607601 35 H 6.227910 4.706250 7.170856 5.891059 7.029160 36 H 7.682432 6.379037 8.743464 7.618153 8.718325 37 H 6.504322 5.572156 7.605824 6.821972 7.747148 38 H 6.960119 5.263826 7.809352 6.337234 7.540886 39 H 8.828376 7.041757 9.714186 8.116814 9.400422 40 H 11.134389 10.228103 12.370658 11.558453 12.568112 41 H 11.231705 9.510204 12.167472 10.591393 11.879020 42 H 9.172133 8.479542 10.279991 9.665318 10.507286 43 H 2.912057 4.308262 4.245314 5.306787 5.283282 44 H 9.651917 8.137572 10.355514 8.954678 10.038300 45 H 1.083690 3.397467 2.129164 3.867383 3.382442 46 H 3.386756 1.082534 3.866005 2.144544 3.390851 47 H 2.144417 3.867249 1.083724 3.403227 2.155404 48 H 3.867628 2.145872 3.403232 1.083847 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793626 0.000000 33 H 8.339084 3.261533 0.000000 34 H 9.971633 2.607918 1.776990 0.000000 35 H 8.275950 3.056799 4.260305 4.741858 0.000000 36 H 10.002786 2.497580 4.720117 4.531748 1.773558 37 H 9.062272 2.474233 4.856384 4.875134 1.772117 38 H 8.709162 4.038309 2.607922 3.470334 3.481871 39 H 10.552570 4.316578 4.532607 4.583634 3.553984 40 H 13.930530 4.477439 6.132918 4.634368 6.440364 41 H 13.028930 5.793768 6.596446 6.109747 5.567593 42 H 11.779080 4.913749 3.572342 2.544431 6.844934 43 H 6.622291 5.148479 4.681733 5.397227 5.917709 44 H 11.015209 6.969861 4.771369 5.191018 7.127466 45 H 4.579761 6.834558 5.943038 7.098424 6.685544 46 H 4.594108 5.578375 4.438751 5.974232 3.858835 47 H 2.673835 8.948872 7.721142 9.130720 8.186347 48 H 2.673279 8.049915 6.653051 8.308299 6.112094 36 37 38 39 40 36 H 0.000000 37 H 1.769709 0.000000 38 H 3.984138 4.816351 0.000000 39 H 3.172650 4.714207 2.411684 0.000000 40 H 4.945249 6.135840 6.050899 4.946155 0.000000 41 H 4.526889 6.291170 4.766604 2.496757 4.293178 42 H 6.431509 7.187466 4.525619 5.368919 4.687400 43 H 6.811375 5.583876 6.681634 8.357015 9.336823 44 H 7.268351 8.342398 3.680285 4.659991 7.121930 45 H 7.985432 6.706147 7.487543 9.330764 11.169067 46 H 5.556649 4.971193 4.347594 6.024693 9.474955 47 H 9.725044 8.513903 8.840689 10.770838 13.271540 48 H 7.868348 7.241057 6.417381 8.090296 11.901124 41 42 43 44 45 41 H 0.000000 42 H 6.246076 0.000000 43 H 10.485729 7.604673 0.000000 44 H 5.789786 4.165970 9.319626 0.000000 45 H 11.665601 9.220198 2.251560 10.134176 0.000000 46 H 8.493618 7.924585 4.779606 7.376049 4.288971 47 H 13.217111 11.094462 4.694218 11.288969 2.451760 48 H 10.536795 10.064835 6.327285 8.910298 4.951202 46 47 48 46 H 0.000000 47 H 4.949725 0.000000 48 H 2.476911 4.298078 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745302 0.0626686 0.0595673 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713311200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000009 -0.000047 0.000001 Rot= 1.000000 -0.000021 -0.000002 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1622 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 905. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776247 A.U. after 6 cycles NFock= 6 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 -0.000005215 -0.000001529 -0.000016433 2 9 -0.000001002 0.000000063 -0.000003979 3 9 0.000001182 0.000001891 0.000002526 4 8 0.000012182 -0.000000984 -0.000004338 5 7 0.000005646 -0.000002140 0.000020631 6 7 0.000009591 0.000003853 0.000001727 7 7 0.000005030 0.000005767 -0.000002434 8 7 0.000012838 -0.000006043 -0.000000796 9 7 -0.000003090 0.000002208 -0.000001973 10 6 -0.000005154 -0.000000512 0.000006853 11 6 -0.000000068 -0.000002869 -0.000003000 12 6 -0.000002409 0.000001513 0.000000551 13 6 -0.000003162 0.000003318 -0.000018609 14 6 0.000001749 -0.000004740 -0.000010764 15 6 -0.000001925 -0.000005228 0.000016012 16 6 -0.000010451 -0.000007074 0.000013906 17 6 0.000001968 0.000002830 0.000004876 18 6 -0.000014604 -0.000004166 -0.000010503 19 6 0.000011502 0.000000744 0.000008822 20 6 -0.000008999 -0.000000290 0.000005161 21 6 -0.000006149 -0.000012324 0.000002982 22 6 0.000008536 -0.000002945 0.000006505 23 6 0.000000855 0.000004804 -0.000014706 24 6 0.000006300 -0.000000878 0.000000288 25 6 -0.000015694 0.000009563 0.000010372 26 6 0.000007017 0.000001746 -0.000001938 27 6 -0.000001396 0.000003799 -0.000014229 28 6 -0.000006762 -0.000005618 0.000007422 29 6 -0.000000302 -0.000000302 0.000006192 30 6 0.000000294 0.000004495 -0.000012792 31 6 0.000000337 0.000001176 0.000003776 32 1 0.000003197 -0.000000849 -0.000001912 33 1 0.000000507 -0.000002834 0.000000297 34 1 -0.000000796 -0.000002199 0.000000719 35 1 -0.000001031 0.000003449 -0.000000573 36 1 0.000000860 0.000003164 -0.000002230 37 1 -0.000002480 0.000001692 -0.000003769 38 1 -0.000004650 0.000003703 0.000000669 39 1 0.000001611 0.000002944 0.000003258 40 1 -0.000001247 -0.000002165 -0.000000699 41 1 -0.000002037 0.000003932 0.000000492 42 1 0.000000578 0.000001302 0.000006089 43 1 0.000002885 -0.000004899 -0.000004378 44 1 0.000001274 0.000001071 0.000005439 45 1 0.000000538 -0.000002496 -0.000002001 46 1 0.000001584 0.000001600 0.000001314 47 1 0.000001961 -0.000001585 -0.000001797 48 1 -0.000001403 0.000004045 -0.000003021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020631 RMS 0.000006085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012275 RMS 0.000002924 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.41D-08 DEPred=-1.05D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.30D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00129 0.00290 0.00341 0.00414 0.00703 Eigenvalues --- 0.00734 0.01013 0.01282 0.01447 0.01530 Eigenvalues --- 0.01735 0.01815 0.01891 0.02031 0.02107 Eigenvalues --- 0.02120 0.02172 0.02178 0.02201 0.02209 Eigenvalues --- 0.02211 0.02220 0.02236 0.02240 0.02243 Eigenvalues --- 0.02266 0.02274 0.02304 0.02310 0.02320 Eigenvalues --- 0.02451 0.02496 0.02530 0.02984 0.03299 Eigenvalues --- 0.03884 0.04807 0.04933 0.05432 0.05587 Eigenvalues --- 0.05685 0.05883 0.06165 0.06408 0.06960 Eigenvalues --- 0.07157 0.08029 0.08590 0.09400 0.12829 Eigenvalues --- 0.14970 0.15795 0.15940 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16037 0.16057 0.16158 0.16470 0.17171 Eigenvalues --- 0.17633 0.19013 0.19505 0.22026 0.22309 Eigenvalues --- 0.22793 0.22979 0.23587 0.23840 0.24066 Eigenvalues --- 0.24294 0.24659 0.24851 0.24993 0.25015 Eigenvalues --- 0.25184 0.25340 0.25912 0.25986 0.26994 Eigenvalues --- 0.27592 0.27811 0.28612 0.29394 0.31377 Eigenvalues --- 0.32233 0.33002 0.33514 0.34106 0.34576 Eigenvalues --- 0.34676 0.34737 0.34802 0.34993 0.35337 Eigenvalues --- 0.35468 0.35520 0.35537 0.35556 0.35624 Eigenvalues --- 0.35701 0.35720 0.35933 0.36095 0.36320 Eigenvalues --- 0.36502 0.40457 0.41559 0.42170 0.42651 Eigenvalues --- 0.42897 0.43329 0.44937 0.46029 0.46896 Eigenvalues --- 0.46912 0.47165 0.47617 0.48007 0.48193 Eigenvalues --- 0.48670 0.48889 0.49918 0.51966 0.52646 Eigenvalues --- 0.53140 0.54386 0.56104 0.59611 0.62167 Eigenvalues --- 0.63519 0.67002 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.71819296D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.98950 -0.98950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062474 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00001 -0.00002 -0.00002 -0.00004 3.30029 R2 3.24267 0.00001 -0.00001 0.00001 0.00000 3.24268 R3 2.55902 -0.00000 -0.00000 -0.00001 -0.00001 2.55901 R4 2.53699 -0.00000 0.00003 -0.00001 0.00002 2.53701 R5 2.66299 0.00001 0.00002 0.00001 0.00002 2.66301 R6 1.84504 0.00000 0.00000 0.00000 0.00001 1.84504 R7 2.55794 0.00001 0.00001 0.00001 0.00002 2.55796 R8 2.74537 -0.00000 0.00002 -0.00000 0.00001 2.74538 R9 2.53187 -0.00000 -0.00002 -0.00000 -0.00002 2.53186 R10 2.44698 0.00001 -0.00001 0.00001 0.00000 2.44698 R11 2.60892 -0.00001 0.00000 -0.00001 -0.00001 2.60891 R12 2.49361 0.00001 -0.00000 0.00000 0.00000 2.49361 R13 2.49797 0.00000 0.00001 -0.00000 0.00001 2.49798 R14 2.55824 -0.00001 -0.00001 -0.00001 -0.00002 2.55823 R15 2.18749 -0.00000 -0.00001 0.00000 -0.00000 2.18749 R16 2.94705 0.00001 -0.00002 0.00000 -0.00002 2.94703 R17 2.92122 0.00001 -0.00002 0.00002 0.00000 2.92122 R18 2.90054 0.00001 -0.00001 0.00002 0.00001 2.90055 R19 2.89455 0.00000 0.00000 0.00001 0.00001 2.89455 R20 2.85018 0.00000 -0.00000 0.00001 0.00001 2.85018 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00001 -0.00001 0.00000 2.05684 R24 2.63036 0.00001 -0.00000 0.00001 0.00001 2.63037 R25 2.63396 -0.00001 -0.00000 -0.00001 -0.00001 2.63395 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00001 -0.00000 0.00000 2.06279 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61122 -0.00001 0.00002 -0.00001 0.00000 2.61122 R30 2.62611 0.00001 0.00000 0.00001 0.00001 2.62612 R31 2.04561 -0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57984 0.00000 0.00001 0.00000 0.00001 2.57985 R33 2.78635 0.00001 -0.00000 0.00001 0.00001 2.78636 R34 2.61514 0.00001 -0.00002 0.00001 -0.00000 2.61513 R35 2.04537 0.00000 -0.00000 0.00000 -0.00000 2.04537 R36 2.61326 -0.00001 -0.00000 -0.00001 -0.00001 2.61325 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64473 0.00000 0.00000 0.00000 0.00001 2.64474 R41 2.64325 0.00001 -0.00001 0.00000 -0.00000 2.64325 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61410 -0.00001 -0.00001 -0.00000 -0.00001 2.61409 R44 2.04788 0.00000 0.00001 -0.00000 0.00000 2.04788 R45 2.61582 -0.00000 0.00000 -0.00000 0.00000 2.61582 R46 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R47 2.64299 0.00001 -0.00001 0.00001 0.00000 2.64299 R48 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R49 2.64099 -0.00000 -0.00001 -0.00000 -0.00001 2.64098 R50 2.04817 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70912 -0.00000 0.00001 -0.00001 0.00000 2.70912 A1 1.56146 0.00000 0.00000 0.00001 0.00001 1.56147 A2 1.87784 -0.00000 0.00002 -0.00002 -0.00000 1.87783 A3 2.10167 0.00000 -0.00002 0.00001 -0.00001 2.10166 A4 1.90724 -0.00000 -0.00001 0.00000 -0.00000 1.90724 A5 2.27398 -0.00000 0.00003 -0.00002 0.00001 2.27399 A6 1.95699 0.00000 0.00000 0.00000 0.00001 1.95699 A7 1.79643 0.00000 0.00001 -0.00000 0.00001 1.79643 A8 1.79431 0.00001 0.00000 0.00002 0.00002 1.79433 A9 1.87246 -0.00000 0.00001 -0.00003 -0.00002 1.87244 A10 1.90346 0.00000 0.00002 0.00000 0.00002 1.90349 A11 1.92886 0.00000 -0.00003 0.00002 -0.00001 1.92885 A12 1.92200 -0.00000 0.00003 -0.00003 -0.00000 1.92200 A13 1.91025 0.00000 0.00002 -0.00000 0.00002 1.91027 A14 1.92611 -0.00000 -0.00004 0.00003 -0.00001 1.92610 A15 1.94374 -0.00000 -0.00002 0.00001 -0.00001 1.94373 A16 1.97316 -0.00000 0.00003 -0.00002 0.00001 1.97317 A17 1.85467 0.00000 0.00003 -0.00001 0.00002 1.85469 A18 1.91810 0.00000 0.00002 -0.00000 0.00002 1.91812 A19 1.89909 0.00000 -0.00003 0.00002 -0.00001 1.89908 A20 1.87129 -0.00000 -0.00003 0.00001 -0.00003 1.87126 A21 1.94790 0.00001 -0.00000 0.00005 0.00005 1.94794 A22 1.89149 -0.00000 -0.00002 0.00001 -0.00001 1.89148 A23 1.87537 -0.00000 0.00001 -0.00002 -0.00001 1.87535 A24 1.89870 -0.00000 0.00003 -0.00001 0.00002 1.89872 A25 1.94259 -0.00000 -0.00002 -0.00002 -0.00004 1.94255 A26 1.90681 0.00000 0.00000 -0.00001 -0.00000 1.90681 A27 2.14023 -0.00001 -0.00001 -0.00000 -0.00002 2.14021 A28 2.11235 0.00000 0.00000 0.00001 0.00001 2.11236 A29 2.03060 0.00000 0.00001 -0.00000 0.00001 2.03061 A30 1.92523 -0.00000 0.00000 -0.00001 -0.00001 1.92523 A31 1.93321 -0.00000 -0.00001 -0.00000 -0.00001 1.93320 A32 1.91986 -0.00000 0.00001 -0.00000 0.00001 1.91987 A33 1.89890 0.00000 -0.00001 0.00000 -0.00000 1.89889 A34 1.89601 0.00000 -0.00000 0.00001 0.00001 1.89602 A35 1.88981 0.00000 -0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00001 -0.00001 0.00000 1.98291 A37 2.10984 0.00000 -0.00005 0.00002 -0.00002 2.10981 A38 2.19007 -0.00000 0.00004 -0.00001 0.00003 2.19010 A39 2.07795 0.00000 0.00001 -0.00000 0.00001 2.07796 A40 2.04413 0.00000 -0.00000 0.00000 0.00000 2.04413 A41 2.16110 -0.00000 -0.00001 -0.00000 -0.00001 2.16109 A42 2.13099 0.00000 -0.00001 0.00000 -0.00000 2.13099 A43 2.05972 -0.00000 -0.00000 -0.00001 -0.00001 2.05971 A44 2.09245 0.00000 0.00001 0.00001 0.00002 2.09246 A45 2.00011 0.00000 -0.00001 0.00001 -0.00001 2.00011 A46 2.07564 0.00000 -0.00001 0.00001 -0.00000 2.07564 A47 2.20742 -0.00000 0.00002 -0.00001 0.00001 2.20743 A48 2.04469 0.00000 -0.00001 0.00000 -0.00000 2.04469 A49 2.11245 0.00000 -0.00002 0.00001 -0.00001 2.11244 A50 2.12604 -0.00000 0.00003 -0.00002 0.00001 2.12606 A51 2.06719 -0.00000 -0.00001 -0.00000 -0.00001 2.06718 A52 2.12239 0.00000 -0.00000 0.00001 0.00000 2.12240 A53 2.09360 -0.00000 0.00001 -0.00000 0.00000 2.09361 A54 1.92774 -0.00000 0.00000 -0.00001 -0.00001 1.92773 A55 2.14373 0.00000 0.00002 0.00001 0.00003 2.14376 A56 2.21170 -0.00000 -0.00002 -0.00000 -0.00003 2.21168 A57 1.92328 -0.00000 0.00000 -0.00001 -0.00001 1.92327 A58 2.10962 0.00000 -0.00001 0.00001 0.00000 2.10962 A59 2.25026 0.00000 0.00001 -0.00000 0.00001 2.25027 A60 2.06834 -0.00000 -0.00000 -0.00001 -0.00001 2.06833 A61 2.08305 0.00000 -0.00002 0.00001 -0.00001 2.08304 A62 2.13180 0.00000 0.00002 -0.00000 0.00001 2.13181 A63 2.12171 -0.00000 0.00001 -0.00000 0.00001 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07446 0.00000 -0.00002 0.00000 -0.00001 2.07445 A66 1.99904 -0.00000 -0.00001 -0.00001 -0.00002 1.99902 A67 2.12567 -0.00000 0.00002 -0.00001 0.00001 2.12568 A68 2.15847 0.00000 -0.00001 0.00002 0.00001 2.15848 A69 2.10864 -0.00000 0.00001 -0.00000 0.00001 2.10865 A70 2.10069 0.00000 0.00002 -0.00000 0.00002 2.10071 A71 2.07383 0.00000 -0.00003 0.00000 -0.00002 2.07380 A72 2.10881 -0.00000 0.00001 -0.00000 0.00000 2.10881 A73 2.07511 0.00000 0.00001 -0.00001 0.00000 2.07511 A74 2.09926 0.00000 -0.00001 0.00001 -0.00000 2.09926 A75 2.09020 -0.00000 0.00001 -0.00000 0.00001 2.09021 A76 2.09877 0.00000 -0.00001 0.00001 -0.00000 2.09877 A77 2.09420 -0.00000 0.00000 -0.00001 -0.00000 2.09420 A78 2.09006 0.00000 0.00001 0.00000 0.00001 2.09007 A79 2.09966 -0.00000 -0.00001 -0.00000 -0.00001 2.09965 A80 2.09347 0.00000 0.00000 -0.00000 0.00000 2.09347 A81 2.09419 0.00000 -0.00002 0.00000 -0.00001 2.09417 A82 2.09399 -0.00000 0.00001 -0.00000 0.00001 2.09400 A83 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A84 3.14145 0.00000 0.00001 0.00002 0.00003 3.14148 A85 3.14119 0.00000 -0.00001 0.00003 0.00003 3.14122 D1 0.00662 0.00000 0.00001 -0.00001 0.00000 0.00662 D2 3.12056 -0.00000 -0.00004 0.00005 0.00002 3.12058 D3 -0.00442 -0.00000 0.00002 -0.00003 -0.00001 -0.00442 D4 3.13160 0.00000 0.00008 0.00001 0.00010 3.13169 D5 -2.81634 -0.00000 0.00023 -0.00016 0.00007 -2.81627 D6 -0.73494 -0.00000 0.00027 -0.00021 0.00007 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0.00000 0.00001 0.00009 0.00010 1.06092 D62 -1.02774 0.00000 0.00000 0.00009 0.00010 -1.02764 D63 1.94328 -0.00000 0.00016 -0.00009 0.00006 1.94335 D64 -1.22943 -0.00000 0.00011 -0.00002 0.00008 -1.22934 D65 -2.15629 -0.00000 0.00017 -0.00010 0.00007 -2.15621 D66 0.95419 -0.00000 0.00012 -0.00003 0.00009 0.95428 D67 -0.09489 0.00000 0.00013 -0.00007 0.00005 -0.09484 D68 3.01559 0.00000 0.00008 -0.00000 0.00007 3.01566 D69 -0.00092 0.00000 -0.00004 0.00002 -0.00002 -0.00095 D70 -3.14150 -0.00000 -0.00004 -0.00000 -0.00004 -3.14154 D71 3.13653 0.00000 0.00000 0.00001 0.00002 3.13654 D72 -0.00405 0.00000 0.00001 -0.00001 -0.00000 -0.00405 D73 3.14103 0.00000 0.00004 -0.00001 0.00003 3.14106 D74 0.00758 0.00000 0.00005 -0.00001 0.00004 0.00762 D75 0.00350 -0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 -3.12994 -0.00000 0.00000 -0.00000 0.00000 -3.12994 D77 -3.13900 -0.00000 -0.00000 -0.00001 -0.00001 -3.13901 D78 0.00274 -0.00000 -0.00000 -0.00001 -0.00002 0.00273 D79 0.00160 0.00000 -0.00001 0.00001 0.00000 0.00160 D80 -3.13985 0.00000 -0.00001 0.00001 0.00000 -3.13984 D81 -0.00063 0.00000 -0.00000 0.00001 0.00001 -0.00062 D82 -3.14087 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13267 -0.00000 -0.00000 0.00001 0.00000 3.13267 D84 -0.00758 -0.00000 -0.00000 -0.00000 -0.00001 -0.00758 D85 0.00168 0.00000 -0.00005 0.00007 0.00001 0.00169 D86 -3.13376 -0.00000 -0.00012 0.00002 -0.00010 -3.13386 D87 3.13851 0.00000 0.00004 0.00002 0.00006 3.13857 D88 0.00307 -0.00000 -0.00002 -0.00003 -0.00005 0.00302 D89 -3.03321 -0.00000 -0.00102 -0.00010 -0.00113 -3.03434 D90 0.10899 -0.00000 -0.00103 -0.00008 -0.00112 0.10787 D91 0.11332 -0.00000 -0.00112 -0.00006 -0.00118 0.11215 D92 -3.02766 -0.00000 -0.00113 -0.00004 -0.00117 -3.02883 D93 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141 D94 0.00159 -0.00000 0.00001 -0.00001 -0.00000 0.00158 D95 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00003 D96 -3.14015 -0.00000 0.00001 -0.00000 0.00000 -3.14015 D97 3.14097 -0.00000 0.00000 -0.00002 -0.00002 3.14096 D98 -0.00205 0.00000 -0.00000 -0.00000 -0.00001 -0.00205 D99 -0.00194 -0.00000 0.00000 -0.00001 -0.00001 -0.00195 D100 3.13822 0.00000 -0.00000 0.00001 0.00000 3.13823 D101 -3.13601 -0.00000 -0.00006 0.00001 -0.00005 -3.13606 D102 0.01266 -0.00000 -0.00011 0.00000 -0.00010 0.01256 D103 0.00498 -0.00000 -0.00005 -0.00001 -0.00006 0.00492 D104 -3.12953 -0.00000 -0.00010 -0.00002 -0.00011 -3.12964 D105 3.13715 0.00000 0.00004 -0.00001 0.00003 3.13719 D106 -0.00263 -0.00000 0.00004 -0.00001 0.00003 -0.00259 D107 -0.00385 0.00000 0.00003 0.00001 0.00004 -0.00380 D108 3.13956 0.00000 0.00003 0.00001 0.00004 3.13960 D109 -0.00280 0.00000 0.00003 0.00001 0.00003 -0.00277 D110 -3.14087 -0.00000 -0.00001 0.00000 -0.00000 -3.14088 D111 3.13182 0.00000 0.00008 0.00001 0.00009 3.13191 D112 -0.00626 0.00000 0.00004 0.00001 0.00005 -0.00620 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00001 0.00055 D114 -3.13979 -0.00000 -0.00001 -0.00000 -0.00002 -3.13981 D115 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00005 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14082 -0.00000 -0.00001 -0.00001 -0.00002 -3.14085 D119 3.13751 0.00000 0.00003 0.00001 0.00004 3.13755 D120 -0.00274 -0.00000 0.00002 -0.00001 0.00002 -0.00272 D121 0.00169 -0.00000 -0.00001 -0.00000 -0.00002 0.00167 D122 -3.14125 0.00000 -0.00000 0.00001 0.00001 -3.14124 D123 -3.14114 -0.00000 -0.00001 -0.00000 -0.00001 -3.14115 D124 -0.00089 0.00000 0.00001 0.00001 0.00002 -0.00088 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004000 0.000006 NO RMS Displacement 0.000625 0.000004 NO Predicted change in Energy=-8.590982D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749973 -1.737316 2.564821 2 9 0 -3.544759 -1.107628 1.738524 3 9 0 -7.011514 -1.099709 -1.401155 4 8 0 -0.866126 0.262930 -1.274885 5 7 0 -2.119950 2.042350 0.699816 6 7 0 1.542402 -1.025697 0.240164 7 7 0 -1.828038 2.733406 -0.426907 8 7 0 -3.466439 3.764759 0.717402 9 7 0 8.635647 0.982114 -1.647903 10 6 0 -1.556214 -0.220846 -0.145463 11 6 0 -0.890809 -1.571539 0.260628 12 6 0 -1.423953 0.804000 1.004247 13 6 0 -3.034980 -0.459872 -0.480219 14 6 0 -0.808496 -2.532995 -0.928923 15 6 0 0.475746 -1.395798 0.874199 16 6 0 -3.959203 -0.889023 0.468000 17 6 0 -3.521119 -0.258469 -1.770901 18 6 0 2.648710 -0.981890 1.064879 19 6 0 -5.295110 -1.111898 0.194052 20 6 0 -4.855147 -0.468650 -2.098646 21 6 0 -3.098700 2.671890 1.363739 22 6 0 2.405555 -1.334803 2.361063 23 6 0 -5.718710 -0.891730 -1.104865 24 6 0 3.945271 -0.568281 0.497480 25 6 0 -2.663329 3.753482 -0.372342 26 6 0 5.125079 -0.625159 1.248157 27 6 0 4.005882 -0.106240 -0.821360 28 6 0 6.332202 -0.227040 0.702339 29 6 0 5.208408 0.293506 -1.378347 30 6 0 6.378767 0.235524 -0.616744 31 6 0 7.627417 0.648422 -1.187372 32 1 0 -1.534481 -2.011943 1.025583 33 1 0 -0.367334 1.030963 1.152789 34 1 0 -1.841093 0.414486 1.931046 35 1 0 -0.152478 -2.127134 -1.698527 36 1 0 -1.796946 -2.699342 -1.361174 37 1 0 -0.410377 -3.496461 -0.603609 38 1 0 -1.061658 1.216209 -1.354219 39 1 0 -2.823016 0.064797 -2.532436 40 1 0 -5.975428 -1.444321 0.967470 41 1 0 -5.224255 -0.310278 -3.104518 42 1 0 -3.501108 2.307614 2.298097 43 1 0 3.091823 -1.375284 3.193119 44 1 0 -2.688166 4.510891 -1.142841 45 1 0 5.108012 -0.989558 2.268604 46 1 0 3.093979 -0.063757 -1.403171 47 1 0 7.240351 -0.275552 1.291722 48 1 0 5.245313 0.651692 -2.400634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418596 0.000000 3 F 8.739347 4.677183 0.000000 4 O 4.621266 4.258419 6.295913 0.000000 5 N 5.099076 3.609897 6.181749 2.939023 0.000000 6 N 2.557025 5.303866 8.710275 3.123610 4.799689 7 N 5.965227 4.731783 6.519997 2.783450 1.353616 8 N 7.173835 4.978853 6.381135 4.795168 2.186328 9 N 9.344849 12.813945 15.786973 9.536250 11.059781 10 C 3.868310 2.879253 5.666521 1.409203 2.480797 11 C 2.833540 3.072920 6.359810 2.392423 3.842379 12 C 3.690478 2.948101 6.374238 2.407981 1.452792 13 C 5.022947 2.366914 4.131627 2.420302 2.913911 14 C 3.907452 4.078489 6.383944 2.817837 5.030555 15 C 1.746436 4.122445 7.830962 3.028294 4.311486 16 C 5.224231 1.354172 3.585350 3.732528 3.468363 17 C 6.263202 3.610774 3.609329 2.750796 3.655337 18 C 2.534896 6.231265 9.970714 4.402062 5.658571 19 C 6.523398 2.334339 2.343262 4.864548 4.504078 20 C 7.401000 4.104787 2.352584 4.138366 4.649496 21 C 5.974611 3.824159 6.097517 4.213052 1.339801 22 C 1.715951 5.987102 10.143507 5.145557 5.886009 23 C 7.485016 3.585740 1.342530 4.990963 4.981643 24 C 3.981266 7.611284 11.132762 5.194395 6.606304 25 C 7.101156 5.372436 6.596866 4.028458 2.091113 26 C 4.702345 8.697087 12.431450 6.561172 7.739944 27 C 4.972684 8.035420 11.077282 4.906979 6.667551 28 C 6.075448 9.970129 13.536654 7.481003 8.751515 29 C 6.288916 9.396595 12.299108 6.075492 7.815501 30 C 6.760013 10.287260 13.479532 7.274777 8.787841 31 C 8.189624 11.681699 14.744489 8.502737 10.025751 32 H 2.768285 2.316740 6.059630 3.303619 4.109281 33 H 3.302359 3.874620 7.430176 2.594661 2.073584 34 H 3.427177 2.292678 6.334793 3.354329 2.060007 35 H 4.375216 4.935613 6.941931 2.530054 5.196883 36 H 4.777628 3.898272 5.454553 3.106273 5.180315 37 H 3.805253 4.584370 7.067921 3.845951 5.941379 38 H 5.231079 4.596854 6.384863 0.976354 2.453885 39 H 6.480424 4.487381 4.492147 2.334547 3.853891 40 H 6.918698 2.572166 2.608183 5.835052 5.205115 41 H 8.358783 5.187633 2.592092 4.761241 5.444679 42 H 5.874035 3.461056 6.133292 4.887746 2.128958 43 H 2.451548 6.799390 11.102284 6.189682 6.712627 44 H 8.037888 6.372109 7.087799 4.624114 3.132402 45 H 4.431636 8.669797 12.663419 7.058000 7.993560 46 H 4.903073 7.418406 10.158454 3.975627 6.003607 47 H 6.773666 10.826383 14.527439 8.520117 9.661173 48 H 7.111342 9.873864 12.421601 6.226406 8.111339 6 7 8 9 10 6 N 0.000000 7 N 5.092711 0.000000 8 N 6.947280 2.248886 0.000000 9 N 7.609877 10.679258 12.641133 0.000000 10 C 3.224580 2.980051 4.503170 10.372004 0.000000 11 C 2.493767 4.459110 5.942945 10.045745 1.559502 12 C 3.568035 2.436000 3.608341 10.404863 1.545845 13 C 4.668140 3.414173 4.412251 11.817205 1.534908 14 C 3.027447 5.387621 7.031126 10.102711 2.553218 15 C 1.294886 4.904144 6.495903 8.865633 2.559118 16 C 5.508016 4.297059 4.686438 12.907689 2.568492 17 C 5.502024 3.691092 4.730856 12.220521 2.550356 18 C 1.380577 6.005841 7.748965 6.860023 4.441341 19 C 6.838211 5.214647 5.234474 14.207170 3.858573 20 C 6.834395 4.712882 5.270709 13.576060 3.841781 21 C 6.039404 2.196538 1.321872 12.231935 3.609000 22 C 2.310582 6.499724 7.949054 7.762342 4.818629 23 C 7.385851 5.360836 5.484183 14.486330 4.323992 24 C 2.459517 6.714666 8.588192 5.385723 5.549814 25 C 6.395615 1.319562 1.353755 11.703606 4.131884 26 C 3.743268 7.901369 9.662673 4.826446 6.837055 27 C 2.835661 6.500293 8.554998 4.827257 5.604185 28 C 4.877873 8.753796 10.580550 3.505930 7.933846 29 C 4.218943 7.507991 9.575736 3.506110 6.895265 30 C 5.071035 8.580624 10.543411 2.591176 7.962054 31 C 6.470544 9.712419 11.679612 1.157570 9.283333 32 H 3.325173 4.971342 6.098993 10.933591 2.140059 33 H 2.951241 2.743612 4.155436 9.428676 2.160074 34 H 4.047375 3.307190 3.916505 11.085719 2.190135 35 H 2.800769 5.296165 7.178680 9.322078 2.831328 36 H 4.064064 5.512583 6.992302 11.066812 2.771073 37 H 3.260364 6.391574 7.988109 10.147844 3.500355 38 H 3.788050 1.936268 4.070588 9.704574 1.941856 39 H 5.285202 3.541851 4.966403 11.529303 2.717355 40 H 7.564521 6.049673 5.787234 15.040322 4.718576 41 H 7.581977 5.288469 5.856869 13.996032 4.713654 42 H 6.386160 3.225850 2.150133 12.830771 4.018297 43 H 3.353037 7.361451 8.692526 7.728312 5.838074 44 H 7.103817 2.100436 2.150098 11.871651 4.966428 45 H 4.102372 8.320760 9.926277 5.627675 7.129555 46 H 2.456271 5.744864 7.886281 5.644805 4.819834 47 H 5.842526 9.707893 11.458154 3.488548 8.913364 48 H 4.847576 7.632917 9.762579 3.488574 7.218579 11 12 13 14 15 11 C 0.000000 12 C 2.545663 0.000000 13 C 2.526287 2.529114 0.000000 14 C 1.531732 3.905312 3.075126 0.000000 15 C 1.508253 2.909446 3.877576 2.488724 0.000000 16 C 3.150218 3.095380 1.391933 3.818506 4.482253 17 C 3.573485 3.637086 1.393828 3.638779 4.925952 18 C 3.677322 4.447433 5.913050 4.281758 2.220237 19 C 4.428722 4.394649 2.447033 4.838418 5.817730 20 C 4.743260 4.797986 2.435650 4.690965 6.173802 21 C 4.909005 2.534369 3.634856 6.131245 5.437132 22 C 3.915850 4.591356 6.199822 4.752872 2.436933 23 C 5.063136 5.076297 2.789103 5.180242 6.522428 24 C 4.944724 5.564938 7.049223 5.337886 3.586685 25 C 5.647861 3.482887 4.231089 6.577992 6.158144 26 C 6.169421 6.707593 8.342731 6.602032 4.727581 27 C 5.224499 5.800387 7.057986 5.392490 4.123075 28 C 7.360344 7.830206 9.444403 7.679063 5.974413 29 C 6.585217 7.065803 8.326323 6.662899 5.506887 30 C 7.542015 7.989569 9.440384 7.708366 6.303157 31 C 8.921048 9.314220 10.743141 9.019581 7.718504 32 H 1.092441 2.818192 2.632083 2.149103 2.107977 33 H 2.800534 1.090880 3.464914 4.150896 2.584098 34 H 2.763626 1.088431 2.829145 4.234775 3.124387 35 H 2.166127 4.184875 3.545822 1.089666 2.747442 36 H 2.173308 4.243554 2.706295 1.091579 3.444017 37 H 2.164033 4.701754 4.015549 1.092060 2.716968 38 H 3.226215 2.421474 2.732604 3.781732 3.761919 39 H 3.769911 3.874523 2.128803 3.657604 4.961888 40 H 5.135091 5.076635 3.422160 5.610588 6.452030 41 H 5.629721 5.706652 3.420856 5.401168 7.035522 42 H 5.100272 2.872190 3.949087 6.410562 5.617660 43 H 4.949684 5.471076 7.202020 5.791719 3.495950 44 H 6.495858 4.466460 5.026712 7.293507 6.997697 45 H 6.352678 6.890720 8.610744 6.900105 4.854615 46 H 4.573857 5.192337 6.210707 4.642344 3.716973 47 H 8.298102 8.736031 10.428622 8.649350 6.869436 48 H 7.048195 7.489694 8.572445 6.996911 6.137224 16 17 18 19 20 16 C 0.000000 17 C 2.366895 0.000000 18 C 6.635466 6.828746 0.000000 19 C 1.381799 2.781443 7.992467 0.000000 20 C 2.750836 1.389684 8.159606 2.421528 0.000000 21 C 3.771328 4.311776 6.817049 4.528735 4.993616 22 C 6.655265 7.304593 1.365197 8.002866 8.564870 23 C 2.360037 2.382022 8.644631 1.383870 1.382874 24 C 7.911034 7.809515 1.474478 9.261330 9.175901 25 C 4.892680 4.334458 7.259967 5.560485 5.060690 26 C 9.121537 9.165474 2.508635 10.484674 10.527606 27 C 8.106651 7.588185 2.483260 9.410147 8.959946 28 C 10.315336 10.159027 3.777479 11.672006 11.535192 29 C 9.426159 8.755765 3.761388 10.713146 10.118045 30 C 10.455377 9.979171 4.268873 11.779319 11.353093 31 C 11.804819 11.200572 5.702462 13.114830 12.565534 32 H 2.729675 3.852496 4.308323 3.955231 4.813458 33 H 4.129988 4.489650 3.627097 5.458388 5.741178 34 H 2.885485 4.120651 4.781051 4.156588 5.109096 35 H 4.551693 3.852906 4.098128 5.573080 5.002575 36 H 3.361323 3.016373 5.347825 4.144377 3.856481 37 H 4.532244 4.639383 4.297084 5.493907 5.582002 38 H 4.018489 2.897801 4.944745 5.073396 4.217046 39 H 3.347135 1.082490 6.631442 3.863884 2.145296 40 H 2.150114 3.863749 8.637076 1.082365 3.407056 41 H 3.833822 2.163768 8.934121 3.395317 1.083098 42 H 3.711818 4.810606 7.082508 4.397557 5.373305 43 H 7.574938 8.343846 2.209188 8.910916 9.590573 44 H 5.776626 4.882117 7.970378 6.340283 5.514090 45 H 9.244819 9.555836 2.738098 10.608661 10.890765 46 H 7.343686 6.628171 2.670675 8.603867 7.989757 47 H 11.246549 11.188797 4.651186 12.611191 12.563158 48 H 9.763502 8.836022 4.628252 10.997416 10.166889 21 22 23 24 25 21 C 0.000000 22 C 6.880775 0.000000 23 C 5.065357 8.843791 0.000000 24 C 7.801708 2.535986 9.801258 0.000000 25 C 2.091259 7.684773 5.608024 7.944044 0.000000 26 C 8.860837 3.022907 11.099348 1.399535 9.080628 27 C 7.935223 3.768054 9.760383 1.398748 7.718643 28 C 9.888537 4.404210 12.203781 2.419886 9.895407 29 C 9.065528 4.948794 10.994612 2.420107 8.657236 30 C 9.984016 5.207655 12.159684 2.794548 9.705425 31 C 11.209468 6.617584 13.434953 4.228154 10.779848 32 H 4.949689 4.214962 4.827158 5.691287 6.038925 33 H 3.193353 3.840011 6.118085 4.646028 3.874239 34 H 2.645617 4.612911 5.094984 6.041768 4.138908 35 H 6.410018 4.863290 5.732503 4.903471 6.530298 36 H 6.161968 5.777372 4.325898 6.400709 6.585389 37 H 7.010427 4.625096 5.934162 5.362677 7.595455 38 H 3.695382 5.686171 5.117980 5.628724 3.157086 39 H 4.696075 7.296791 3.367187 7.442506 4.277605 40 H 5.037439 8.496762 2.160054 9.970387 6.307318 41 H 5.777252 9.441199 2.140371 9.855008 5.526055 42 H 1.080580 6.939728 5.170465 8.183004 3.150182 43 H 7.618978 1.079315 9.814886 2.940424 8.493440 44 H 3.135826 8.508553 6.194670 8.514173 1.080719 45 H 9.031894 2.725990 11.340537 2.160167 9.479703 46 H 7.313606 4.032237 8.856524 2.142829 6.984305 47 H 10.751213 5.063670 13.193201 3.402067 10.820587 48 H 9.374127 5.889324 11.147689 3.402573 8.733939 26 27 28 29 30 26 C 0.000000 27 C 2.409311 0.000000 28 C 1.383316 2.783525 0.000000 29 C 2.783777 1.384232 2.421391 0.000000 30 C 2.406318 2.406087 1.398610 1.397549 0.000000 31 C 3.716922 3.717390 2.452554 2.452354 1.433606 32 H 6.806060 6.143170 8.073108 7.520674 8.388555 33 H 5.737459 4.931077 6.831491 6.167609 7.019534 34 H 7.076352 6.483365 8.289996 7.788593 8.607518 35 H 6.228282 4.705890 7.171164 5.890765 7.029195 36 H 7.682791 6.378746 8.743764 7.617901 8.718366 37 H 6.504974 5.571747 7.606378 6.821643 7.747281 38 H 6.959792 5.264292 7.809069 6.337640 7.540924 39 H 8.828428 7.042080 9.714266 8.117142 9.400630 40 H 11.134229 10.228242 12.370522 11.558594 12.568124 41 H 11.231815 9.510515 12.167613 10.591727 11.879270 42 H 9.171402 8.480130 10.279343 9.665844 10.507225 43 H 2.911991 4.308366 4.245292 5.306891 5.283347 44 H 9.651045 8.138276 10.354695 8.955316 10.038168 45 H 1.083692 3.397472 2.129146 3.867375 3.382436 46 H 3.386751 1.082533 3.865995 2.144543 3.390851 47 H 2.144411 3.867243 1.083725 3.403217 2.155404 48 H 3.867619 2.145869 3.403224 1.083849 2.154107 31 32 33 34 35 31 C 0.000000 32 H 9.793625 0.000000 33 H 8.338989 3.261547 0.000000 34 H 9.971556 2.607955 1.776990 0.000000 35 H 8.275975 3.056792 4.260251 4.741840 0.000000 36 H 10.002817 2.497602 4.720061 4.531731 1.773557 37 H 9.062393 2.474200 4.856371 4.875133 1.772121 38 H 8.709204 4.038315 2.607966 3.470338 3.481824 39 H 10.552789 4.316558 4.532630 4.583571 3.554116 40 H 13.930553 4.477452 6.132869 4.634260 6.440537 41 H 13.029199 5.793776 6.596459 6.109662 5.567827 42 H 11.779027 4.913805 3.572409 2.544466 6.844948 43 H 6.622363 5.148421 4.681745 5.397200 5.917683 44 H 11.015076 6.969965 4.771381 5.191035 7.127543 45 H 4.579754 6.834698 5.941967 7.097560 6.686178 46 H 4.594108 5.578254 4.439823 5.975002 3.858011 47 H 2.673846 8.948942 7.720308 9.130034 8.186811 48 H 2.673281 8.049815 6.653756 8.308842 6.111544 36 37 38 39 40 36 H 0.000000 37 H 1.769711 0.000000 38 H 3.983998 4.816309 0.000000 39 H 3.172560 4.714208 2.411707 0.000000 40 H 4.945439 6.135907 6.050934 4.946158 0.000000 41 H 4.526955 6.291242 4.766648 2.496780 4.293181 42 H 6.431488 7.187474 4.525648 5.368807 4.687200 43 H 6.811371 5.583899 6.681730 8.357101 9.336665 44 H 7.268384 8.342468 3.680372 4.660141 7.122082 45 H 7.986057 6.707219 7.486994 9.330748 11.168814 46 H 5.556008 4.970238 4.348565 6.025163 9.475233 47 H 9.725500 8.514703 8.840232 10.770858 13.271321 48 H 7.867866 7.240393 6.418063 8.090720 11.901362 41 42 43 44 45 41 H 0.000000 42 H 6.245866 0.000000 43 H 10.485782 7.604705 0.000000 44 H 5.789957 4.165976 9.319650 0.000000 45 H 11.665660 9.218957 2.251340 10.132783 0.000000 46 H 8.494020 7.925777 4.779747 7.377559 4.288982 47 H 13.217206 11.093443 4.694146 11.287718 2.451728 48 H 10.537205 10.065785 6.327418 8.911540 4.951195 46 47 48 46 H 0.000000 47 H 4.949717 0.000000 48 H 2.476901 4.298075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745328 0.0626682 0.0595673 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7657150081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000002 -0.000024 0.000016 Rot= 1.000000 -0.000023 -0.000003 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3496 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1475 492. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776248 A.U. after 6 cycles NFock= 6 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 -0.000001569 -0.000001792 -0.000006217 2 9 0.000000598 -0.000001162 -0.000002040 3 9 0.000008406 0.000002520 0.000004016 4 8 0.000005994 0.000007257 0.000002387 5 7 0.000013438 -0.000004943 0.000005673 6 7 0.000006731 0.000000137 -0.000003028 7 7 0.000005403 -0.000005205 -0.000004596 8 7 0.000001914 -0.000003747 0.000006153 9 7 0.000002086 0.000004601 -0.000002918 10 6 -0.000005769 0.000006545 -0.000000808 11 6 0.000000515 -0.000008668 -0.000001830 12 6 -0.000003820 0.000003912 0.000005711 13 6 0.000000494 0.000002704 -0.000007721 14 6 0.000001380 -0.000003109 -0.000009245 15 6 -0.000002270 -0.000003635 0.000009675 16 6 -0.000013431 -0.000004812 0.000005599 17 6 -0.000000179 0.000001720 0.000001887 18 6 -0.000011608 -0.000001510 -0.000006492 19 6 0.000017241 0.000000324 0.000012262 20 6 -0.000002693 0.000001594 0.000004418 21 6 -0.000010412 -0.000001463 0.000003288 22 6 0.000005734 -0.000004158 0.000001337 23 6 -0.000012181 0.000003026 -0.000016345 24 6 0.000005225 0.000000264 0.000001331 25 6 -0.000007597 0.000003060 0.000015800 26 6 0.000004697 -0.000001222 0.000000527 27 6 0.000000664 0.000004347 -0.000013513 28 6 -0.000001315 -0.000004316 0.000007333 29 6 -0.000002755 0.000000801 0.000001614 30 6 0.000000372 0.000004997 -0.000010212 31 6 -0.000006511 -0.000002825 0.000004608 32 1 0.000001739 0.000000655 -0.000002845 33 1 0.000000059 -0.000003232 -0.000001165 34 1 0.000001107 -0.000001135 0.000000368 35 1 -0.000000449 0.000003037 -0.000001432 36 1 0.000001449 0.000002715 -0.000002108 37 1 -0.000002122 0.000002240 -0.000003314 38 1 -0.000003236 0.000000016 0.000001098 39 1 0.000000336 0.000003323 0.000002006 40 1 -0.000002407 -0.000001985 -0.000001459 41 1 -0.000002152 0.000003916 0.000000080 42 1 0.000001696 -0.000001324 0.000004319 43 1 0.000002137 -0.000005267 -0.000003696 44 1 0.000001321 0.000000104 0.000005950 45 1 0.000000421 -0.000002219 -0.000003579 46 1 0.000001304 0.000001570 0.000001448 47 1 0.000001054 -0.000001529 -0.000002321 48 1 -0.000001037 0.000003875 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017241 RMS 0.000005160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010758 RMS 0.000002418 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.08D-08 DEPred=-8.59D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.37D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00286 0.00332 0.00416 0.00693 Eigenvalues --- 0.00718 0.01013 0.01280 0.01390 0.01534 Eigenvalues --- 0.01738 0.01814 0.01844 0.02036 0.02108 Eigenvalues --- 0.02120 0.02172 0.02178 0.02203 0.02210 Eigenvalues --- 0.02211 0.02220 0.02236 0.02237 0.02241 Eigenvalues --- 0.02267 0.02274 0.02304 0.02310 0.02321 Eigenvalues --- 0.02463 0.02490 0.02529 0.02959 0.03347 Eigenvalues --- 0.03889 0.04813 0.04947 0.05468 0.05589 Eigenvalues --- 0.05682 0.05916 0.06237 0.06518 0.06966 Eigenvalues --- 0.07224 0.08096 0.08549 0.09411 0.12906 Eigenvalues --- 0.15122 0.15579 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16051 0.16122 0.16190 0.16339 0.17204 Eigenvalues --- 0.17914 0.19141 0.19913 0.22011 0.22258 Eigenvalues --- 0.22787 0.22882 0.23527 0.24027 0.24136 Eigenvalues --- 0.24419 0.24695 0.24915 0.24964 0.25009 Eigenvalues --- 0.25253 0.25537 0.25901 0.26124 0.27330 Eigenvalues --- 0.27707 0.28164 0.28627 0.29405 0.31396 Eigenvalues --- 0.32183 0.32720 0.33430 0.34135 0.34576 Eigenvalues --- 0.34686 0.34731 0.34800 0.34970 0.35240 Eigenvalues --- 0.35492 0.35520 0.35550 0.35593 0.35627 Eigenvalues --- 0.35706 0.35718 0.35931 0.36009 0.36211 Eigenvalues --- 0.36406 0.40477 0.42141 0.42422 0.42690 Eigenvalues --- 0.43151 0.43917 0.44825 0.45950 0.46801 Eigenvalues --- 0.46900 0.47138 0.47654 0.48017 0.48152 Eigenvalues --- 0.48558 0.49318 0.49917 0.52010 0.52221 Eigenvalues --- 0.53156 0.53817 0.56025 0.59039 0.62354 Eigenvalues --- 0.64373 0.70977 1.30978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.67367358D-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: 1.65819 -0.65819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044109 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30029 -0.00000 -0.00003 -0.00001 -0.00004 3.30025 R2 3.24268 0.00000 0.00000 0.00001 0.00001 3.24268 R3 2.55901 -0.00000 -0.00001 -0.00000 -0.00001 2.55901 R4 2.53701 -0.00001 0.00001 -0.00001 0.00000 2.53702 R5 2.66301 0.00000 0.00001 0.00000 0.00002 2.66303 R6 1.84504 -0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55796 0.00000 0.00002 -0.00000 0.00001 2.55798 R8 2.74538 -0.00001 0.00001 -0.00002 -0.00001 2.74537 R9 2.53186 0.00001 -0.00001 0.00001 -0.00000 2.53185 R10 2.44698 0.00000 0.00000 0.00000 0.00001 2.44699 R11 2.60891 -0.00001 -0.00001 -0.00001 -0.00001 2.60890 R12 2.49361 0.00001 0.00000 0.00001 0.00001 2.49362 R13 2.49798 -0.00000 0.00000 -0.00001 -0.00000 2.49797 R14 2.55823 -0.00000 -0.00001 -0.00000 -0.00001 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94703 0.00001 -0.00001 0.00002 0.00001 2.94704 R17 2.92122 -0.00000 0.00000 -0.00001 -0.00000 2.92122 R18 2.90055 0.00000 0.00001 -0.00000 0.00001 2.90056 R19 2.89455 0.00000 0.00001 0.00000 0.00001 2.89456 R20 2.85018 0.00000 0.00000 0.00000 0.00001 2.85019 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05684 -0.00000 0.00000 -0.00000 0.00000 2.05684 R24 2.63037 0.00001 0.00001 0.00001 0.00002 2.63039 R25 2.63395 -0.00000 -0.00001 -0.00000 -0.00001 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61122 -0.00001 0.00000 -0.00001 -0.00001 2.61121 R30 2.62612 0.00000 0.00001 0.00000 0.00001 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57985 0.00000 0.00001 0.00000 0.00001 2.57986 R33 2.78636 0.00001 0.00001 0.00001 0.00001 2.78637 R34 2.61513 0.00001 -0.00000 0.00001 0.00001 2.61515 R35 2.04537 0.00000 -0.00000 0.00000 0.00000 2.04537 R36 2.61325 -0.00000 -0.00001 -0.00000 -0.00001 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64474 0.00000 0.00000 0.00000 0.00000 2.64474 R41 2.64325 0.00001 -0.00000 0.00001 0.00001 2.64326 R42 2.04226 -0.00000 0.00000 -0.00000 0.00000 2.04226 R43 2.61409 -0.00000 -0.00001 -0.00000 -0.00001 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61582 -0.00000 0.00000 -0.00000 -0.00000 2.61582 R46 2.04569 -0.00000 -0.00000 -0.00000 -0.00001 2.04568 R47 2.64299 0.00001 0.00000 0.00001 0.00001 2.64300 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04795 R49 2.64098 0.00000 -0.00001 -0.00000 -0.00001 2.64098 R50 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Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002808 0.000006 NO RMS Displacement 0.000441 0.000004 NO Predicted change in Energy=-5.195731D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750044 -1.737420 2.564725 2 9 0 -3.544765 -1.107558 1.738485 3 9 0 -7.011453 -1.099554 -1.401266 4 8 0 -0.866065 0.263183 -1.274769 5 7 0 -2.120113 2.042325 0.700049 6 7 0 1.542462 -1.025634 0.240130 7 7 0 -1.828289 2.733464 -0.426654 8 7 0 -3.466921 3.764476 0.717638 9 7 0 8.635784 0.981833 -1.648012 10 6 0 -1.556186 -0.220730 -0.145414 11 6 0 -0.890760 -1.571450 0.260577 12 6 0 -1.423994 0.804026 1.004380 13 6 0 -3.034941 -0.459758 -0.480237 14 6 0 -0.808474 -2.532827 -0.929045 15 6 0 0.475804 -1.395762 0.874153 16 6 0 -3.959186 -0.888932 0.467962 17 6 0 -3.521047 -0.258319 -1.770921 18 6 0 2.648779 -0.981911 1.064826 19 6 0 -5.295082 -1.111791 0.193975 20 6 0 -4.855072 -0.468490 -2.098703 21 6 0 -3.099050 2.671623 1.363924 22 6 0 2.405647 -1.334966 2.360978 23 6 0 -5.718651 -0.891587 -1.104952 24 6 0 3.945358 -0.568325 0.497431 25 6 0 -2.663746 3.753407 -0.372050 26 6 0 5.125036 -0.624474 1.248372 27 6 0 4.006117 -0.107049 -0.821674 28 6 0 6.332171 -0.226431 0.702540 29 6 0 5.208661 0.292624 -1.378670 30 6 0 6.378889 0.235350 -0.616816 31 6 0 7.627554 0.648184 -1.187452 32 1 0 -1.534415 -2.011910 1.025515 33 1 0 -0.367393 1.031072 1.152910 34 1 0 -1.841085 0.414401 1.931155 35 1 0 -0.152370 -2.126967 -1.698572 36 1 0 -1.796917 -2.699033 -1.361367 37 1 0 -0.410481 -3.496360 -0.603777 38 1 0 -1.061646 1.216459 -1.354033 39 1 0 -2.822914 0.064963 -2.532421 40 1 0 -5.975426 -1.444233 0.967364 41 1 0 -5.224162 -0.310093 -3.104579 42 1 0 -3.501450 2.307253 2.298249 43 1 0 3.091946 -1.375626 3.192999 44 1 0 -2.688670 4.510851 -1.142512 45 1 0 5.107860 -0.988208 2.269055 46 1 0 3.094313 -0.065109 -1.403676 47 1 0 7.240219 -0.274374 1.292128 48 1 0 5.245678 0.650206 -2.401166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418686 0.000000 3 F 8.739382 4.677181 0.000000 4 O 4.621248 4.258411 6.295939 0.000000 5 N 5.099146 3.609673 6.181596 2.939029 0.000000 6 N 2.557011 5.303928 8.710287 3.123615 4.799829 7 N 5.965312 4.731550 6.519745 2.783426 1.353623 8 N 7.173937 4.978443 6.380614 4.795121 2.186322 9 N 9.344859 12.814043 15.786991 9.536294 11.060170 10 C 3.868320 2.879233 5.666518 1.409214 2.480774 11 C 2.833529 3.072971 6.359818 2.392441 3.842371 12 C 3.690537 2.948005 6.374201 2.407970 1.452785 13 C 5.022980 2.366916 4.131619 2.420320 2.913830 14 C 3.907439 4.078529 6.383902 2.817893 5.030543 15 C 1.746417 4.122512 7.830982 3.028296 4.311559 16 C 5.224289 1.354168 3.585346 3.732543 3.468187 17 C 6.263208 3.610775 3.609329 2.750829 3.655307 18 C 2.534893 6.231339 9.970733 4.402055 5.658745 19 C 6.523452 2.334339 2.343261 4.864562 4.503886 20 C 7.401018 4.104793 2.352582 4.138404 4.649430 21 C 5.974705 3.823763 6.097125 4.213016 1.339799 22 C 1.715955 5.987204 10.143553 5.145565 5.886194 23 C 7.485050 3.585743 1.342531 4.990984 4.981500 24 C 3.981271 7.611368 11.132787 5.194410 6.606549 25 C 7.101252 5.372107 6.596443 4.028426 2.091108 26 C 4.702338 8.697070 12.431437 6.561057 7.739810 27 C 4.972707 8.035623 11.077357 4.907191 6.668294 28 C 6.075439 9.970127 13.536641 7.480915 8.751479 29 C 6.288935 9.396789 12.299181 6.075686 7.816231 30 C 6.760024 10.287359 13.479562 7.274822 8.788193 31 C 8.189632 11.681800 14.744519 8.502789 10.026132 32 H 2.768260 2.316826 6.059670 3.303642 4.109232 33 H 3.302489 3.874575 7.430135 2.594600 2.073582 34 H 3.427199 2.292599 6.334808 3.354323 2.060003 35 H 4.375135 4.935677 6.941973 2.530176 5.196960 36 H 4.777647 3.898313 5.454476 3.106237 5.180190 37 H 3.805271 4.584354 7.067779 3.846031 5.941366 38 H 5.231088 4.596803 6.384852 0.976355 2.453907 39 H 6.480394 4.487373 4.492157 2.334574 3.853927 40 H 6.918777 2.572176 2.608172 5.835066 5.204899 41 H 8.358792 5.187638 2.592090 4.761287 5.444647 42 H 5.874145 3.460656 6.132932 4.887732 2.128971 43 H 2.451556 6.799515 11.102348 6.189709 6.712879 44 H 8.037988 6.371778 7.087315 4.624074 3.132397 45 H 4.431625 8.669698 12.663388 7.057794 7.993091 46 H 4.903104 7.418708 10.158572 3.976052 6.004763 47 H 6.773653 10.826325 14.527403 8.519963 9.660925 48 H 7.111368 9.874124 12.421703 6.226713 8.112362 6 7 8 9 10 6 N 0.000000 7 N 5.092875 0.000000 8 N 6.947451 2.248890 0.000000 9 N 7.609877 10.679735 12.641791 0.000000 10 C 3.224614 2.980000 4.503069 10.372089 0.000000 11 C 2.493773 4.459095 5.942862 10.045746 1.559507 12 C 3.568136 2.435989 3.608328 10.405092 1.545842 13 C 4.668165 3.414022 4.411990 11.817264 1.534912 14 C 3.027458 5.387601 7.030998 10.102662 2.553222 15 C 1.294890 4.904227 6.495970 8.865639 2.559140 16 C 5.508060 4.296837 4.686029 12.907765 2.568488 17 C 5.502019 3.690968 4.730617 12.220541 2.550364 18 C 1.380570 6.006051 7.749226 6.860030 4.441375 19 C 6.838243 5.214386 5.233963 14.207225 3.858564 20 C 6.834397 4.712713 5.270364 13.576073 3.841792 21 C 6.039557 2.196549 1.321870 12.232477 3.608911 22 C 2.310579 6.499940 7.949335 7.762357 4.818677 23 C 7.385863 5.360597 5.483707 14.486353 4.323988 24 C 2.459522 6.714964 8.588570 5.385723 5.549871 25 C 6.395794 1.319566 1.353748 11.704234 4.131806 26 C 3.743303 7.901277 9.662623 4.826450 6.836986 27 C 2.835634 6.501142 8.555962 4.827248 5.604415 28 C 4.877896 8.753809 10.580632 3.505942 7.933804 29 C 4.218926 7.508841 9.576742 3.506098 6.895478 30 C 5.071042 8.581055 10.543978 2.591173 7.962139 31 C 6.470549 9.712887 11.680241 1.157569 9.283423 32 H 3.325167 4.971290 6.098852 10.933581 2.140064 33 H 2.951399 2.743606 4.155482 9.428934 2.160066 34 H 4.047426 3.307186 3.916499 11.085901 2.190137 35 H 2.800706 5.296250 7.178678 9.321955 2.831385 36 H 4.064050 5.512412 6.992004 11.066716 2.771006 37 H 3.260467 6.391576 7.987972 10.147884 3.500355 38 H 3.788101 1.936253 4.070572 9.704722 1.941865 39 H 5.285162 3.541812 4.966289 11.529293 2.717356 40 H 7.564571 6.049395 5.786674 15.040394 4.718571 41 H 7.581970 5.288334 5.856565 13.996027 4.713670 42 H 6.386316 3.225867 2.150121 12.831296 4.018238 43 H 3.353033 7.361740 8.692916 7.728334 5.838143 44 H 7.104002 2.100432 2.150095 11.872353 4.966345 45 H 4.102439 8.320327 9.925813 5.627675 7.129390 46 H 2.456206 5.746180 7.887679 5.644793 4.820227 47 H 5.842562 9.707684 11.457975 3.488565 8.913257 48 H 4.847545 7.634112 9.763964 3.488559 7.218885 11 12 13 14 15 11 C 0.000000 12 C 2.545676 0.000000 13 C 2.526297 2.529108 0.000000 14 C 1.531737 3.905329 3.075094 0.000000 15 C 1.508257 2.909512 3.877603 2.488736 0.000000 16 C 3.150250 3.095327 1.391941 3.818509 4.482298 17 C 3.573471 3.637101 1.393822 3.638707 4.925952 18 C 3.677324 4.447550 5.913082 4.281759 2.220237 19 C 4.428744 4.394592 2.447028 4.838406 5.817766 20 C 4.743257 4.797991 2.435649 4.690900 6.173810 21 C 4.908929 2.534364 3.634636 6.131129 5.437194 22 C 3.915854 4.591492 6.199878 4.752862 2.436933 23 C 5.063142 5.076265 2.789094 5.180198 6.522447 24 C 4.944735 5.565095 7.049269 5.337886 3.586695 25 C 5.647813 3.482871 4.230868 6.577919 6.158225 26 C 6.169466 6.707454 8.342688 6.602234 4.727609 27 C 5.224475 5.800917 7.058150 5.392236 4.123072 28 C 7.360377 7.830137 9.444374 7.679216 5.974431 29 C 6.585199 7.066299 8.326479 6.662677 5.506887 30 C 7.542026 7.989785 9.440447 7.708339 6.303169 31 C 8.921056 9.314448 10.743207 9.019544 7.718515 32 H 1.092441 2.818179 2.632118 2.149105 2.107967 33 H 2.800588 1.090879 3.464903 4.150960 2.584223 34 H 2.763612 1.088432 2.829180 4.234760 3.124407 35 H 2.166122 4.184938 3.545863 1.089664 2.747395 36 H 2.173307 4.243496 2.706187 1.091579 3.444027 37 H 2.164036 4.701776 4.015471 1.092059 2.717036 38 H 3.226236 2.421469 2.732602 3.781780 3.761949 39 H 3.769867 3.874553 2.128791 3.657499 4.961854 40 H 5.135130 5.076571 3.422161 5.610597 6.452085 41 H 5.629712 5.706670 3.420856 5.401092 7.035523 42 H 5.100209 2.872213 3.948919 6.410454 5.617732 43 H 4.949686 5.471256 7.202098 5.791687 3.495948 44 H 6.495808 4.466442 5.026476 7.293429 6.997779 45 H 6.352764 6.890328 8.610637 6.900486 4.854668 46 H 4.573796 5.193191 6.210978 4.641838 3.716952 47 H 8.298152 8.735807 10.428545 8.649606 6.869464 48 H 7.048156 7.490389 8.572668 6.996542 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635517 6.828747 0.000000 19 C 1.381794 2.781444 7.992508 0.000000 20 C 2.750846 1.389689 8.159613 2.421532 0.000000 21 C 3.770959 4.311599 6.817280 4.528306 4.993365 22 C 6.655340 7.304618 1.365201 8.002933 8.564903 23 C 2.360039 2.382018 8.644650 1.383875 1.382867 24 C 7.911098 7.809528 1.474486 9.261381 9.175916 25 C 4.892351 4.334253 7.260218 5.560078 5.060400 26 C 9.121516 9.165421 2.508645 10.484660 10.527572 27 C 8.106821 7.588290 2.483270 9.410279 8.960028 28 C 10.315327 10.158983 3.777484 11.671998 11.535162 29 C 9.426322 8.755867 3.761397 10.713273 10.118126 30 C 10.455456 9.979198 4.268884 11.779380 11.353117 31 C 11.804900 11.200602 5.702470 13.114892 12.565560 32 H 2.729736 3.852511 4.308312 3.955287 4.813486 33 H 4.129957 4.489637 3.627279 5.458346 5.741161 34 H 2.885475 4.120702 4.781118 4.156580 5.109146 35 H 4.551753 3.852929 4.098043 5.573133 5.002605 36 H 3.361297 3.016196 5.347815 4.144344 3.856332 37 H 4.532175 4.639262 4.297180 5.493806 5.581863 38 H 4.018466 2.897829 4.944791 5.073367 4.217068 39 H 3.347138 1.082490 6.631406 3.863885 2.145309 40 H 2.150113 3.863751 8.637138 1.082365 3.407056 41 H 3.833832 2.163776 8.934118 3.395321 1.083099 42 H 3.711478 4.810476 7.082742 4.397152 5.373102 43 H 7.575035 8.343892 2.209192 8.911004 9.590625 44 H 5.776287 4.881878 7.970642 6.339849 5.513749 45 H 9.244734 9.555740 2.738118 10.608602 10.890704 46 H 7.343948 6.628362 2.670679 8.604069 7.989900 47 H 11.246493 11.188716 4.651193 12.611145 12.563099 48 H 9.763727 8.836180 4.628260 10.997591 10.167010 21 22 23 24 25 21 C 0.000000 22 C 6.881029 0.000000 23 C 5.064989 8.843838 0.000000 24 C 7.802035 2.535993 9.801286 0.000000 25 C 2.091256 7.685033 5.607634 7.944408 0.000000 26 C 8.860767 3.022874 11.099325 1.399537 9.080569 27 C 7.936073 3.768098 9.760474 1.398751 7.719608 28 C 9.888584 4.404187 12.203761 2.419884 9.895473 29 C 9.066395 4.948830 10.994700 2.420108 8.658239 30 C 9.984493 5.207669 12.159718 2.794551 9.705972 31 C 11.209990 6.617595 13.434988 4.228155 10.780452 32 H 4.949553 4.214949 4.827199 5.691284 6.038829 33 H 3.193412 3.840224 6.118048 4.646240 3.874254 34 H 2.645615 4.612999 5.095004 6.041874 4.138899 35 H 6.410013 4.863195 5.732542 4.903383 6.530350 36 H 6.161712 5.777376 4.325807 6.400685 6.585144 37 H 7.010296 4.625145 5.934028 5.362777 7.595394 38 H 3.695376 5.686229 5.117967 5.628807 3.157074 39 H 4.696002 7.296781 3.367188 7.442484 4.277518 40 H 5.036969 8.496851 2.160056 9.970457 6.306878 41 H 5.777045 9.441221 2.140365 9.855012 5.525801 42 H 1.080580 6.939991 5.170138 8.183327 3.150175 43 H 7.619328 1.079313 9.814952 2.940431 8.493794 44 H 3.135824 8.508824 6.194233 8.514562 1.080719 45 H 9.031445 2.725922 11.340485 2.160177 9.479251 46 H 7.314852 4.032297 8.856672 2.142828 6.985740 47 H 10.751025 5.063634 13.193152 3.402067 10.820398 48 H 9.375314 5.889372 11.147816 3.402575 8.735339 26 27 28 29 30 26 C 0.000000 27 C 2.409315 0.000000 28 C 1.383310 2.783525 0.000000 29 C 2.783776 1.384232 2.421390 0.000000 30 C 2.406319 2.406087 1.398615 1.397546 0.000000 31 C 3.716920 3.717389 2.452557 2.452352 1.433604 32 H 6.806094 6.143133 8.073130 7.520642 8.388552 33 H 5.737310 4.931723 6.831421 6.168191 7.019788 34 H 7.076178 6.483806 8.289890 7.789011 8.607682 35 H 6.228400 4.705532 7.171238 5.890451 7.029088 36 H 7.682965 6.378467 8.743886 7.617640 8.718300 37 H 6.505392 5.571466 7.606724 6.821409 7.747346 38 H 6.959639 5.264722 7.808967 6.338047 7.541063 39 H 8.828342 7.042152 9.714189 8.117214 9.400625 40 H 11.134236 10.228387 12.370535 11.558735 12.568203 41 H 11.231781 9.510569 12.167580 10.591781 11.879279 42 H 9.171342 8.480939 10.279394 9.666669 10.507687 43 H 2.911917 4.308433 4.245244 5.306948 5.283364 44 H 9.651005 8.139294 10.354788 8.956397 10.038770 45 H 1.083693 3.397482 2.129134 3.867375 3.382434 46 H 3.386751 1.082530 3.865992 2.144543 3.390850 47 H 2.144408 3.867244 1.083726 3.403215 2.155406 48 H 3.867621 2.145866 3.403227 1.083851 2.154107 31 32 33 34 35 31 C 0.000000 32 H 9.793620 0.000000 33 H 8.339249 3.261580 0.000000 34 H 9.971735 2.607914 1.776996 0.000000 35 H 8.275864 3.056786 4.260328 4.741860 0.000000 36 H 10.002737 2.497650 4.720043 4.531680 1.773556 37 H 9.062446 2.474149 4.856484 4.875096 1.772127 38 H 8.709357 4.038332 2.607895 3.470343 3.481952 39 H 10.552790 4.316543 4.532617 4.583624 3.554106 40 H 13.930632 4.477524 6.132829 4.634241 6.440600 41 H 13.029209 5.793798 6.596449 6.109723 5.567851 42 H 11.779531 4.913679 3.572499 2.544495 6.844941 43 H 6.622379 5.148403 4.682007 5.397336 5.917564 44 H 11.015748 6.969867 4.771388 5.191024 7.127598 45 H 4.579746 6.834777 5.941521 7.097135 6.686468 46 H 4.594106 5.578183 4.440851 5.975716 3.857353 47 H 2.673847 8.948984 7.720060 9.129778 8.186987 48 H 2.673283 8.049761 6.654553 8.309441 6.111075 36 37 38 39 40 36 H 0.000000 37 H 1.769711 0.000000 38 H 3.983937 4.816384 0.000000 39 H 3.172335 4.714077 2.411764 0.000000 40 H 4.945447 6.135823 6.050900 4.946160 0.000000 41 H 4.526790 6.291091 4.766687 2.496803 4.293179 42 H 6.431261 7.187333 4.525664 5.368766 4.686732 43 H 6.811360 5.583906 6.681821 8.357110 9.336776 44 H 7.268118 8.342410 3.680349 4.660020 7.121612 45 H 7.986415 6.707911 7.486663 9.330623 11.168777 46 H 5.555491 4.969598 4.349354 6.025327 9.475441 47 H 9.725730 8.515213 8.840006 10.770746 13.271296 48 H 7.867447 7.239941 6.418681 8.090853 11.901547 41 42 43 44 45 41 H 0.000000 42 H 6.245701 0.000000 43 H 10.485823 7.605066 0.000000 44 H 5.789640 4.165968 9.320020 0.000000 45 H 11.665610 9.218521 2.251150 10.132340 0.000000 46 H 8.494123 7.926943 4.779841 7.379059 4.288990 47 H 13.217152 11.093264 4.694064 11.287546 2.451714 48 H 10.537291 10.066903 6.327499 8.913062 4.951198 46 47 48 46 H 0.000000 47 H 4.949715 0.000000 48 H 2.476899 4.298077 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745438 0.0626658 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7655988968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000005 -0.000011 -0.000000 Rot= 1.000000 -0.000011 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1639 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2449 699. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000002470 -0.000004799 0.000000812 2 9 0.000000627 -0.000002698 0.000000027 3 9 0.000008678 0.000002591 0.000003442 4 8 0.000002813 0.000001151 0.000004731 5 7 0.000007795 -0.000010762 -0.000003860 6 7 0.000002881 0.000001237 -0.000005313 7 7 0.000005490 0.000003284 0.000010205 8 7 -0.000002924 -0.000001940 0.000006989 9 7 0.000004623 0.000004881 -0.000003057 10 6 -0.000003059 0.000007323 -0.000005608 11 6 -0.000000699 -0.000006681 -0.000002499 12 6 -0.000003932 0.000000351 0.000008195 13 6 0.000001848 0.000001168 0.000000408 14 6 0.000001033 -0.000000092 -0.000005605 15 6 -0.000002311 -0.000000636 0.000000720 16 6 -0.000009692 -0.000001906 -0.000001882 17 6 -0.000000897 0.000000940 0.000000662 18 6 -0.000004656 -0.000005274 -0.000004235 19 6 0.000013894 -0.000000299 0.000009849 20 6 0.000001685 0.000003115 0.000002684 21 6 -0.000002128 0.000004684 0.000008278 22 6 0.000001042 -0.000000846 -0.000001592 23 6 -0.000014676 0.000001054 -0.000010739 24 6 0.000002018 0.000000321 0.000000177 25 6 -0.000005978 -0.000000096 0.000004777 26 6 0.000001680 -0.000002882 0.000001551 27 6 0.000001219 0.000003082 -0.000007399 28 6 0.000003156 -0.000001908 0.000003263 29 6 -0.000003091 0.000002109 -0.000002155 30 6 0.000000541 0.000003170 -0.000005135 31 6 -0.000008910 -0.000002733 0.000003643 32 1 -0.000000702 0.000001280 -0.000003561 33 1 0.000000920 -0.000003307 0.000000019 34 1 0.000002511 -0.000000356 0.000000011 35 1 0.000000321 0.000002576 -0.000003257 36 1 0.000001929 0.000002027 -0.000001970 37 1 -0.000000734 0.000002030 -0.000003864 38 1 -0.000004843 -0.000001632 0.000001756 39 1 -0.000000548 0.000003968 0.000000945 40 1 -0.000002189 -0.000001691 -0.000001547 41 1 -0.000001641 0.000003994 0.000000222 42 1 0.000002621 -0.000003803 0.000003376 43 1 0.000000619 -0.000004529 -0.000002641 44 1 0.000000720 0.000000820 0.000006477 45 1 0.000000694 -0.000001943 -0.000004608 46 1 0.000000248 0.000001708 0.000000587 47 1 0.000000265 -0.000001556 -0.000002682 48 1 -0.000000733 0.000003506 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014676 RMS 0.000004142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009476 RMS 0.000001871 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= -5.44D-09 DEPred=-5.20D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.72D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00285 0.00325 0.00454 0.00619 Eigenvalues --- 0.00723 0.01013 0.01293 0.01318 0.01535 Eigenvalues --- 0.01707 0.01816 0.01890 0.02067 0.02108 Eigenvalues --- 0.02120 0.02172 0.02178 0.02208 0.02211 Eigenvalues --- 0.02214 0.02220 0.02230 0.02237 0.02241 Eigenvalues --- 0.02267 0.02276 0.02305 0.02311 0.02321 Eigenvalues --- 0.02460 0.02500 0.02531 0.02962 0.03705 Eigenvalues --- 0.04028 0.04844 0.04996 0.05490 0.05591 Eigenvalues --- 0.05682 0.05935 0.06413 0.06571 0.06963 Eigenvalues --- 0.07249 0.08139 0.08571 0.09390 0.12790 Eigenvalues --- 0.14982 0.15625 0.15957 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16058 0.16094 0.16246 0.16424 0.17193 Eigenvalues --- 0.17972 0.19153 0.20735 0.22015 0.22301 Eigenvalues --- 0.22776 0.23054 0.23483 0.24053 0.24171 Eigenvalues --- 0.24443 0.24677 0.24849 0.24956 0.25010 Eigenvalues --- 0.25311 0.25381 0.25838 0.26161 0.27123 Eigenvalues --- 0.28030 0.28623 0.29130 0.29411 0.31472 Eigenvalues --- 0.32100 0.32859 0.33756 0.34431 0.34578 Eigenvalues --- 0.34692 0.34739 0.34809 0.34980 0.35229 Eigenvalues --- 0.35493 0.35522 0.35546 0.35621 0.35688 Eigenvalues --- 0.35712 0.35796 0.35846 0.35978 0.36200 Eigenvalues --- 0.36479 0.40511 0.42147 0.42701 0.43038 Eigenvalues --- 0.43243 0.44342 0.44927 0.45925 0.46653 Eigenvalues --- 0.46965 0.47114 0.47643 0.47981 0.48107 Eigenvalues --- 0.48481 0.49669 0.49813 0.50536 0.52351 Eigenvalues --- 0.52951 0.54117 0.56004 0.58154 0.62146 Eigenvalues --- 0.64231 0.68684 1.31312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.67451945D-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: 1.44965 -0.44965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026366 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 -0.00002 0.00000 -0.00001 3.30024 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24269 R3 2.55901 0.00000 -0.00000 0.00000 -0.00000 2.55900 R4 2.53702 -0.00001 0.00000 -0.00001 -0.00001 2.53701 R5 2.66303 -0.00000 0.00001 -0.00000 0.00000 2.66303 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55798 -0.00000 0.00001 -0.00000 0.00001 2.55798 R8 2.74537 -0.00000 -0.00001 -0.00000 -0.00001 2.74535 R9 2.53185 0.00001 -0.00000 0.00000 0.00000 2.53186 R10 2.44699 0.00000 0.00000 0.00000 0.00001 2.44699 R11 2.60890 -0.00000 -0.00001 -0.00000 -0.00001 2.60889 R12 2.49362 0.00000 0.00000 0.00000 0.00001 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00001 -0.00000 -0.00001 2.55821 R15 2.18749 0.00001 -0.00000 0.00000 0.00000 2.18749 R16 2.94704 0.00000 0.00000 0.00001 0.00001 2.94705 R17 2.92122 0.00000 -0.00000 0.00001 0.00001 2.92123 R18 2.90056 0.00000 0.00000 -0.00000 0.00000 2.90057 R19 2.89456 0.00000 0.00000 0.00000 0.00001 2.89457 R20 2.85019 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00001 0.00000 0.00001 2.63040 R25 2.63394 0.00000 -0.00000 -0.00000 -0.00001 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61121 -0.00001 -0.00000 -0.00001 -0.00001 2.61120 R30 2.62613 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78637 0.00000 0.00001 0.00001 0.00001 2.78639 R34 2.61515 0.00001 0.00000 0.00001 0.00002 2.61516 R35 2.04537 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00001 -0.00000 -0.00001 2.61323 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64474 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64326 0.00000 0.00000 0.00001 0.00001 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00001 2.61407 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61582 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64300 0.00000 0.00000 0.00001 0.00001 2.64301 R48 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R49 2.64098 0.00000 -0.00000 0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04819 R51 2.70912 -0.00000 -0.00000 -0.00001 -0.00001 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87783 -0.00000 0.00000 -0.00002 -0.00002 1.87782 A3 2.10164 0.00000 -0.00001 0.00002 0.00001 2.10166 A4 1.90725 -0.00000 0.00000 -0.00001 -0.00001 1.90724 A5 2.27399 -0.00000 0.00000 -0.00001 -0.00001 2.27398 A6 1.95700 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 -0.00001 0.00001 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00001 -0.00000 1.87244 A10 1.90347 0.00000 -0.00001 0.00001 -0.00000 1.90346 A11 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A12 1.92201 -0.00000 0.00001 -0.00001 -0.00001 1.92200 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92609 0.00000 -0.00000 0.00002 0.00001 1.92611 A15 1.94373 0.00000 -0.00000 0.00001 0.00001 1.94373 A16 1.97319 -0.00000 0.00001 -0.00001 -0.00000 1.97319 A17 1.85469 -0.00000 0.00000 -0.00001 -0.00001 1.85468 A18 1.91812 -0.00000 0.00000 -0.00001 -0.00001 1.91812 A19 1.89907 0.00000 -0.00000 0.00002 0.00001 1.89909 A20 1.87125 0.00000 -0.00001 0.00000 -0.00000 1.87124 A21 1.94793 0.00000 -0.00001 0.00001 0.00000 1.94793 A22 1.89149 0.00000 0.00000 0.00001 0.00001 1.89150 A23 1.87535 -0.00000 0.00000 -0.00001 -0.00001 1.87535 A24 1.89871 -0.00000 -0.00000 -0.00002 -0.00002 1.89869 A25 1.94256 0.00000 0.00000 0.00001 0.00001 1.94257 A26 1.90682 -0.00000 0.00001 -0.00000 0.00000 1.90682 A27 2.14019 0.00000 -0.00001 0.00000 -0.00001 2.14018 A28 2.11237 -0.00000 0.00001 -0.00000 0.00000 2.11238 A29 2.03062 -0.00000 0.00000 0.00000 0.00000 2.03062 A30 1.92522 0.00000 -0.00000 -0.00000 -0.00000 1.92521 A31 1.93319 0.00000 -0.00000 0.00000 -0.00000 1.93319 A32 1.91987 -0.00000 -0.00000 -0.00001 -0.00001 1.91986 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89603 0.00000 0.00001 0.00000 0.00001 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10981 0.00000 0.00000 0.00001 0.00001 2.10983 A38 2.19010 -0.00000 -0.00000 -0.00001 -0.00002 2.19008 A39 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A40 2.04414 -0.00000 0.00001 0.00000 0.00001 2.04415 A41 2.16108 0.00000 -0.00000 -0.00000 -0.00001 2.16108 A42 2.13098 0.00000 -0.00000 0.00000 0.00000 2.13098 A43 2.05969 -0.00000 -0.00001 -0.00000 -0.00001 2.05969 A44 2.09248 -0.00000 0.00001 0.00000 0.00001 2.09249 A45 2.00010 0.00000 -0.00000 0.00000 0.00000 2.00011 A46 2.07564 0.00000 0.00000 0.00000 0.00001 2.07565 A47 2.20743 -0.00000 -0.00000 -0.00001 -0.00001 2.20742 A48 2.04469 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11244 0.00000 0.00000 0.00001 0.00001 2.11246 A50 2.12605 -0.00000 -0.00000 -0.00001 -0.00002 2.12603 A51 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12241 A53 2.09361 -0.00000 -0.00000 -0.00000 -0.00000 2.09361 A54 1.92773 0.00000 -0.00000 0.00000 0.00000 1.92773 A55 2.14379 -0.00000 0.00001 -0.00001 0.00000 2.14379 A56 2.21166 0.00000 -0.00001 0.00000 -0.00001 2.21165 A57 1.92326 0.00000 -0.00000 -0.00000 -0.00001 1.92326 A58 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 -0.00000 -0.00000 -0.00001 2.06832 A61 2.08305 0.00000 0.00000 0.00001 0.00001 2.08305 A62 2.13182 -0.00000 0.00000 -0.00000 -0.00000 2.13182 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 -0.00000 0.00001 0.00000 2.07445 A66 1.99903 0.00000 0.00000 -0.00001 -0.00000 1.99903 A67 2.12566 -0.00000 -0.00001 -0.00000 -0.00001 2.12565 A68 2.15849 0.00000 0.00000 0.00001 0.00001 2.15850 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.10073 0.00000 0.00001 0.00000 0.00001 2.10073 A71 2.07379 0.00000 -0.00001 0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10880 A73 2.07511 -0.00000 -0.00000 -0.00000 -0.00000 2.07511 A74 2.09927 0.00000 0.00000 0.00000 0.00001 2.09927 A75 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A77 2.09419 0.00000 -0.00000 0.00000 -0.00000 2.09419 A78 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A79 2.09964 0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09348 A81 2.09417 0.00000 -0.00000 0.00001 0.00001 2.09418 A82 2.09400 -0.00000 0.00000 -0.00001 -0.00001 2.09399 A83 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A84 3.14150 0.00000 0.00001 0.00001 0.00002 3.14152 A85 3.14121 -0.00000 -0.00000 -0.00001 -0.00001 3.14121 D1 0.00660 0.00000 -0.00001 0.00004 0.00003 0.00663 D2 3.12053 0.00000 -0.00002 0.00002 -0.00000 3.12053 D3 -0.00438 -0.00000 0.00002 -0.00005 -0.00003 -0.00441 D4 3.13179 -0.00000 0.00004 -0.00001 0.00003 3.13182 D5 -2.81630 -0.00000 -0.00001 -0.00013 -0.00015 -2.81645 D6 -0.73490 -0.00000 -0.00001 -0.00015 -0.00016 -0.73506 D7 1.38540 -0.00000 -0.00002 -0.00013 -0.00015 1.38525 D8 3.11713 -0.00000 -0.00004 -0.00010 -0.00014 3.11699 D9 -0.00062 -0.00000 0.00004 -0.00011 -0.00007 -0.00068 D10 -0.97695 0.00000 0.00001 -0.00005 -0.00004 -0.97699 D11 1.11351 -0.00000 0.00000 -0.00006 -0.00005 1.11346 D12 -3.11115 -0.00000 0.00001 -0.00006 -0.00005 -3.11120 D13 2.13513 0.00000 -0.00009 -0.00004 -0.00012 2.13501 D14 -2.05759 -0.00000 -0.00009 -0.00004 -0.00014 -2.05773 D15 0.00093 -0.00000 -0.00009 -0.00005 -0.00013 0.00080 D16 -0.00382 0.00000 -0.00004 0.00011 0.00007 -0.00375 D17 -3.13999 0.00000 -0.00000 0.00005 0.00004 -3.13995 D18 -3.11845 0.00000 0.00005 0.00010 0.00015 -3.11830 D19 0.02856 0.00000 0.00009 0.00003 0.00012 0.02868 D20 -0.00683 -0.00000 -0.00000 -0.00003 -0.00003 -0.00686 D21 -3.11927 -0.00000 0.00001 0.00000 0.00001 -3.11926 D22 0.00339 -0.00000 0.00002 -0.00001 0.00001 0.00339 D23 -3.13395 -0.00000 -0.00001 0.00001 -0.00001 -3.13396 D24 0.00489 0.00000 -0.00003 0.00008 0.00005 0.00494 D25 -3.13980 0.00000 -0.00001 0.00003 0.00001 -3.13979 D26 0.00633 -0.00000 0.00002 -0.00006 -0.00004 0.00629 D27 -3.14094 0.00000 -0.00002 0.00001 -0.00001 -3.14095 D28 -0.00711 -0.00000 0.00001 -0.00001 -0.00001 -0.00712 D29 3.13765 0.00000 -0.00001 0.00004 0.00003 3.13767 D30 -0.91613 0.00000 -0.00003 0.00015 0.00012 -0.91601 D31 1.25359 -0.00000 -0.00003 0.00014 0.00012 1.25371 D32 -2.98166 -0.00000 -0.00003 0.00014 0.00010 -2.98156 D33 -2.98559 0.00000 -0.00003 0.00016 0.00013 -2.98546 D34 -0.81586 0.00000 -0.00002 0.00015 0.00013 -0.81574 D35 1.23207 0.00000 -0.00003 0.00014 0.00011 1.23218 D36 1.17725 0.00000 -0.00003 0.00015 0.00012 1.17737 D37 -2.93621 -0.00000 -0.00002 0.00014 0.00012 -2.93609 D38 -0.88828 -0.00000 -0.00003 0.00013 0.00010 -0.88818 D39 1.16588 0.00000 0.00004 0.00003 0.00007 1.16594 D40 -0.92032 0.00000 0.00004 0.00003 0.00007 -0.92025 D41 -3.02220 0.00000 0.00003 0.00004 0.00007 -3.02213 D42 -3.06699 -0.00000 0.00004 0.00002 0.00006 -3.06693 D43 1.13000 -0.00000 0.00004 0.00002 0.00006 1.13006 D44 -0.97188 -0.00000 0.00004 0.00003 0.00006 -0.97182 D45 -0.95610 0.00000 0.00004 0.00002 0.00006 -0.95604 D46 -3.04230 -0.00000 0.00004 0.00002 0.00006 -3.04223 D47 1.13901 0.00000 0.00004 0.00003 0.00006 1.13907 D48 -3.09718 -0.00000 0.00004 0.00002 0.00006 -3.09712 D49 0.04869 -0.00000 0.00003 0.00003 0.00006 0.04874 D50 1.12756 -0.00000 0.00003 0.00003 0.00006 1.12762 D51 -2.00976 -0.00000 0.00003 0.00004 0.00006 -2.00970 D52 -0.99032 0.00000 0.00003 0.00003 0.00006 -0.99026 D53 2.15554 0.00000 0.00002 0.00004 0.00006 2.15561 D54 1.12577 -0.00000 0.00006 0.00002 0.00008 1.12585 D55 -0.97761 -0.00000 0.00006 0.00001 0.00008 -0.97754 D56 -3.06618 -0.00000 0.00007 0.00002 0.00008 -3.06609 D57 -1.07468 0.00000 0.00005 0.00003 0.00008 -1.07460 D58 3.10513 0.00000 0.00005 0.00002 0.00008 3.10520 D59 1.01656 0.00000 0.00005 0.00003 0.00008 1.01664 D60 -3.11874 -0.00000 0.00006 0.00002 0.00008 -3.11866 D61 1.06106 -0.00000 0.00006 0.00001 0.00008 1.06114 D62 -1.02750 -0.00000 0.00006 0.00002 0.00008 -1.02742 D63 1.94335 -0.00000 0.00000 -0.00006 -0.00006 1.94330 D64 -1.22936 -0.00000 -0.00001 -0.00009 -0.00010 -1.22946 D65 -2.15619 -0.00000 0.00001 -0.00006 -0.00005 -2.15625 D66 0.95428 -0.00000 -0.00000 -0.00009 -0.00010 0.95418 D67 -0.09483 0.00000 0.00000 -0.00004 -0.00004 -0.09487 D68 3.01564 0.00000 -0.00001 -0.00008 -0.00008 3.01556 D69 -0.00096 0.00000 -0.00000 0.00001 0.00001 -0.00095 D70 -3.14156 0.00000 -0.00001 0.00002 0.00001 -3.14156 D71 3.13655 -0.00000 0.00000 -0.00000 0.00000 3.13656 D72 -0.00405 0.00000 -0.00000 0.00001 0.00001 -0.00405 D73 3.14108 -0.00000 0.00001 -0.00001 -0.00001 3.14107 D74 0.00764 -0.00000 0.00001 -0.00002 -0.00001 0.00763 D75 0.00350 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D76 -3.12994 -0.00000 0.00000 -0.00001 -0.00001 -3.12995 D77 -3.13902 0.00000 -0.00000 0.00000 -0.00000 -3.13902 D78 0.00272 0.00000 -0.00001 0.00000 -0.00000 0.00271 D79 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D80 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00061 -0.00000 0.00000 -0.00000 0.00000 -0.00061 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13268 D84 -0.00759 0.00000 -0.00000 0.00001 0.00001 -0.00758 D85 0.00163 0.00000 -0.00003 0.00005 0.00002 0.00165 D86 -3.13398 0.00000 -0.00005 0.00001 -0.00005 -3.13402 D87 3.13859 0.00000 0.00001 0.00002 0.00003 3.13863 D88 0.00299 -0.00000 -0.00001 -0.00002 -0.00003 0.00295 D89 -3.03507 -0.00000 -0.00033 -0.00001 -0.00034 -3.03541 D90 0.10714 -0.00000 -0.00033 -0.00002 -0.00035 0.10679 D91 0.11134 0.00000 -0.00037 0.00001 -0.00035 0.11098 D92 -3.02964 -0.00000 -0.00037 0.00001 -0.00036 -3.03000 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.14015 -0.00000 0.00000 -0.00000 0.00000 -3.14015 D97 3.14095 0.00000 -0.00000 0.00001 0.00000 3.14096 D98 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D101 -3.13610 -0.00000 -0.00002 -0.00001 -0.00002 -3.13612 D102 0.01249 -0.00000 -0.00003 -0.00001 -0.00004 0.01245 D103 0.00489 -0.00000 -0.00002 0.00000 -0.00002 0.00487 D104 -3.12972 -0.00000 -0.00003 0.00000 -0.00003 -3.12975 D105 3.13722 0.00000 0.00001 0.00001 0.00002 3.13723 D106 -0.00257 0.00000 0.00001 0.00001 0.00002 -0.00255 D107 -0.00378 0.00000 0.00001 -0.00000 0.00001 -0.00377 D108 3.13962 -0.00000 0.00001 -0.00000 0.00001 3.13963 D109 -0.00274 0.00000 0.00001 0.00000 0.00001 -0.00273 D110 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D111 3.13197 0.00000 0.00003 0.00000 0.00003 3.13199 D112 -0.00617 0.00000 0.00002 0.00000 0.00002 -0.00615 D113 0.00055 0.00000 -0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 -0.00001 0.00000 -0.00001 -3.14086 D119 3.13757 -0.00000 0.00001 -0.00000 0.00001 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001481 0.000006 NO RMS Displacement 0.000264 0.000004 NO Predicted change in Energy=-3.025942D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749993 -1.737431 2.564605 2 9 0 -3.544668 -1.107431 1.738521 3 9 0 -7.011520 -1.099503 -1.401042 4 8 0 -0.866134 0.263273 -1.274893 5 7 0 -2.120106 2.042319 0.700120 6 7 0 1.542491 -1.025615 0.240049 7 7 0 -1.828412 2.733554 -0.426563 8 7 0 -3.467157 3.764282 0.717822 9 7 0 8.635931 0.981634 -1.647870 10 6 0 -1.556187 -0.220679 -0.145509 11 6 0 -0.890731 -1.571416 0.260396 12 6 0 -1.423907 0.804039 1.004317 13 6 0 -3.034963 -0.459699 -0.480251 14 6 0 -0.808358 -2.532702 -0.929299 15 6 0 0.475806 -1.395732 0.874040 16 6 0 -3.959161 -0.888842 0.468017 17 6 0 -3.521134 -0.258291 -1.770911 18 6 0 2.648776 -0.981901 1.064780 19 6 0 -5.295065 -1.111700 0.194105 20 6 0 -4.855180 -0.468462 -2.098619 21 6 0 -3.099080 2.671480 1.364073 22 6 0 2.405601 -1.334957 2.360927 23 6 0 -5.718705 -0.891529 -1.104813 24 6 0 3.945390 -0.568337 0.497433 25 6 0 -2.664039 3.753360 -0.371905 26 6 0 5.124972 -0.624125 1.248556 27 6 0 4.006275 -0.107464 -0.821812 28 6 0 6.332138 -0.226137 0.702761 29 6 0 5.208853 0.292157 -1.378770 30 6 0 6.378982 0.235236 -0.616740 31 6 0 7.627681 0.648015 -1.187331 32 1 0 -1.534400 -2.011944 1.025281 33 1 0 -0.367294 1.031107 1.152722 34 1 0 -1.840874 0.414368 1.931126 35 1 0 -0.152172 -2.126792 -1.698730 36 1 0 -1.796764 -2.698847 -1.361723 37 1 0 -0.410423 -3.496268 -0.604065 38 1 0 -1.061840 1.216520 -1.354181 39 1 0 -2.823034 0.064972 -2.532451 40 1 0 -5.975382 -1.444119 0.967529 41 1 0 -5.224326 -0.310093 -3.104480 42 1 0 -3.501372 2.307042 2.298417 43 1 0 3.091880 -1.375658 3.192961 44 1 0 -2.689101 4.510820 -1.142348 45 1 0 5.107696 -0.987514 2.269359 46 1 0 3.094545 -0.065798 -1.403942 47 1 0 7.240113 -0.273796 1.292485 48 1 0 5.245969 0.649422 -2.401375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418532 0.000000 3 F 8.739244 4.677176 0.000000 4 O 4.621302 4.258408 6.295938 0.000000 5 N 5.099047 3.609513 6.181574 2.939069 0.000000 6 N 2.557009 5.303895 8.710323 3.123741 4.799844 7 N 5.965313 4.731415 6.519704 2.783511 1.353626 8 N 7.173828 4.978095 6.380322 4.795133 2.186325 9 N 9.344854 12.814010 15.787171 9.536478 11.060309 10 C 3.868297 2.879229 5.666511 1.409216 2.480777 11 C 2.833534 3.073032 6.359806 2.392447 3.842370 12 C 3.690448 2.947949 6.374216 2.407974 1.452779 13 C 5.022911 2.366919 4.131611 2.420323 2.913818 14 C 3.907465 4.078732 6.384028 2.817844 5.030557 15 C 1.746410 4.122458 7.830951 3.028368 4.311520 16 C 5.224166 1.354166 3.585339 3.732549 3.468098 17 C 6.263152 3.610776 3.609326 2.750834 3.655363 18 C 2.534892 6.231247 9.970728 4.402173 5.658721 19 C 6.523307 2.334337 2.343259 4.864559 4.503804 20 C 7.400939 4.104798 2.352579 4.138411 4.649472 21 C 5.974539 3.823470 6.096996 4.213033 1.339801 22 C 1.715957 5.987058 10.143471 5.145657 5.886111 23 C 7.484933 3.585749 1.342525 4.990985 4.981482 24 C 3.981274 7.611300 11.132844 5.194563 6.606576 25 C 7.101232 5.371843 6.596211 4.028469 2.091115 26 C 4.702327 8.696914 12.431443 6.561145 7.739629 27 C 4.972725 8.035670 11.077520 4.907454 6.668613 28 C 6.075427 9.969994 13.536689 7.481027 8.751361 29 C 6.288948 9.396833 12.299379 6.075944 7.816552 30 C 6.760022 10.287315 13.479696 7.275003 8.788297 31 C 8.189626 11.681763 14.744683 8.502975 10.026260 32 H 2.768272 2.316902 6.059573 3.303633 4.109238 33 H 3.302506 3.874560 7.430137 2.594558 2.073583 34 H 3.426970 2.292572 6.334882 3.354326 2.059993 35 H 4.375103 4.935871 6.942232 2.530175 5.196992 36 H 4.777692 3.898627 5.454642 3.106084 5.180193 37 H 3.805331 4.584511 7.067824 3.846015 5.941369 38 H 5.231199 4.596737 6.384736 0.976354 2.453981 39 H 6.480367 4.487370 4.492159 2.334573 3.854027 40 H 6.918623 2.572189 2.608155 5.835071 5.204797 41 H 8.358726 5.187645 2.592090 4.761299 5.444722 42 H 5.873901 3.460344 6.132836 4.887742 2.128974 43 H 2.451560 6.799347 11.102244 6.189806 6.712796 44 H 8.038003 6.371511 7.087027 4.624114 3.132401 45 H 4.431605 8.669462 12.663324 7.057821 7.992717 46 H 4.903126 7.418843 10.158794 3.976420 6.005316 47 H 6.773638 10.826144 14.527419 8.520042 9.660692 48 H 7.111387 9.874239 12.421974 6.227029 8.112860 6 7 8 9 10 6 N 0.000000 7 N 5.093006 0.000000 8 N 6.947514 2.248889 0.000000 9 N 7.609874 10.680042 12.642166 0.000000 10 C 3.224652 2.980031 4.503006 10.372170 0.000000 11 C 2.493768 4.459139 5.942802 10.045737 1.559514 12 C 3.568088 2.435994 3.608322 10.405094 1.545847 13 C 4.668209 3.414017 4.411824 11.817383 1.534914 14 C 3.027404 5.387643 7.030948 10.102549 2.553238 15 C 1.294893 4.904283 6.495930 8.865639 2.559145 16 C 5.508071 4.296756 4.685727 12.907827 2.568490 17 C 5.502095 3.691031 4.730518 12.220752 2.550365 18 C 1.380565 6.006157 7.749276 6.860027 4.441393 19 C 6.838252 5.214296 5.233616 14.207307 3.858558 20 C 6.834470 4.712749 5.270206 13.576304 3.841795 21 C 6.039546 2.196549 1.321870 12.232655 3.608869 22 C 2.310579 6.499980 7.949297 7.762349 4.818672 23 C 7.385905 5.360562 5.483434 14.486519 4.323987 24 C 2.459527 6.715135 8.588714 5.385714 5.549918 25 C 6.395935 1.319570 1.353744 11.704694 4.131776 26 C 3.743321 7.901239 9.662529 4.826446 6.836963 27 C 2.835628 6.501629 8.556464 4.827237 5.604569 28 C 4.877908 8.753840 10.580635 3.505943 7.933805 29 C 4.218923 7.509342 9.577290 3.506089 6.895628 30 C 5.071044 8.581322 10.544272 2.591169 7.962212 31 C 6.470548 9.713183 11.680588 1.157569 9.283504 32 H 3.325160 4.971322 6.098760 10.933567 2.140060 33 H 2.951332 2.743598 4.155542 9.428883 2.160055 34 H 4.047277 3.307185 3.916482 11.085777 2.190147 35 H 2.800596 5.296333 7.178691 9.321784 2.831434 36 H 4.063988 5.512395 6.991907 11.066569 2.770987 37 H 3.260448 6.391625 7.987903 10.147791 3.500362 38 H 3.788308 1.936362 4.070606 9.705060 1.941856 39 H 5.285258 3.541944 4.966293 11.529555 2.717350 40 H 7.564574 6.049281 5.786276 15.040447 4.718574 41 H 7.582061 5.288407 5.856463 13.996320 4.713676 42 H 6.386238 3.225867 2.150117 12.831369 4.018195 43 H 3.353032 7.361783 8.692886 7.728323 5.838141 44 H 7.104189 2.100431 2.150098 11.872955 4.966313 45 H 4.102467 8.320092 9.925469 5.627671 7.129303 46 H 2.456182 5.746925 7.888430 5.644783 4.820471 47 H 5.842581 9.707596 11.457833 3.488567 8.913222 48 H 4.847538 7.634812 9.764748 3.488549 7.219095 11 12 13 14 15 11 C 0.000000 12 C 2.545679 0.000000 13 C 2.526303 2.529125 0.000000 14 C 1.531740 3.905331 3.075183 0.000000 15 C 1.508259 2.909446 3.877597 2.488737 0.000000 16 C 3.150283 3.095315 1.391947 3.818681 4.482267 17 C 3.573448 3.637141 1.393819 3.638737 4.925959 18 C 3.677318 4.447470 5.913096 4.281718 2.220234 19 C 4.428758 4.394583 2.447023 4.838576 5.817726 20 C 4.743239 4.798031 2.435648 4.690966 6.173811 21 C 4.908877 2.534356 3.634546 6.131106 5.437108 22 C 3.915858 4.591386 6.199847 4.752864 2.436932 23 C 5.063139 5.076285 2.789090 5.180324 6.522426 24 C 4.944736 5.565042 7.049326 5.337829 3.586702 25 C 5.647802 3.482874 4.230744 6.577904 6.158259 26 C 6.169481 6.707244 8.342682 6.602282 4.727619 27 C 5.224462 5.801075 7.058313 5.392034 4.123078 28 C 7.360387 7.829970 9.444397 7.679228 5.974438 29 C 6.585187 7.066444 8.326651 6.662483 5.506892 30 C 7.542021 7.989771 9.440547 7.708245 6.303172 31 C 8.921049 9.314446 10.743322 9.019440 7.718515 32 H 1.092440 2.818228 2.632067 2.149118 2.107966 33 H 2.800600 1.090878 3.464904 4.150914 2.584189 34 H 2.763594 1.088430 2.829236 4.234778 3.124243 35 H 2.166122 4.184918 3.546036 1.089664 2.747353 36 H 2.173307 4.243510 2.706273 1.091577 3.444027 37 H 2.164033 4.701774 4.015506 1.092057 2.717066 38 H 3.226256 2.421516 2.732523 3.781725 3.762072 39 H 3.769822 3.874597 2.128784 3.657448 4.961873 40 H 5.135165 5.076563 3.422164 5.610802 6.452046 41 H 5.629687 5.706722 3.420858 5.401127 7.035534 42 H 5.100139 2.872207 3.948846 6.410428 5.617591 43 H 4.949692 5.471159 7.202060 5.791687 3.495947 44 H 6.495800 4.466442 5.026336 7.293407 6.997843 45 H 6.352794 6.889980 8.610565 6.900632 4.854685 46 H 4.573765 5.193528 6.211218 4.641503 3.716951 47 H 8.298171 8.735560 10.428534 8.649674 6.869475 48 H 7.048137 7.490654 8.572906 6.996271 6.137219 16 17 18 19 20 16 C 0.000000 17 C 2.366910 0.000000 18 C 6.635482 6.828803 0.000000 19 C 1.381786 2.781443 7.992467 0.000000 20 C 2.750853 1.389692 8.159661 2.421537 0.000000 21 C 3.770749 4.311590 6.817229 4.528093 4.993332 22 C 6.655247 7.304621 1.365203 8.002825 8.564888 23 C 2.360042 2.382015 8.644654 1.383884 1.382864 24 C 7.911101 7.809641 1.474492 9.261385 9.176028 25 C 4.892121 4.334186 7.260356 5.559809 5.060279 26 C 9.121446 9.165487 2.508650 10.484596 10.527641 27 C 8.106935 7.588507 2.483280 9.410394 8.960243 28 C 10.315285 10.159087 3.777485 11.671966 11.535273 29 C 9.426444 8.756109 3.761403 10.713405 10.118373 30 C 10.455499 9.979378 4.268884 11.779435 11.353306 31 C 11.804957 11.200805 5.702467 13.114966 12.565778 32 H 2.729719 3.852415 4.308307 3.955236 4.813384 33 H 4.129955 4.489642 3.627205 5.458342 5.741171 34 H 2.885512 4.120779 4.780908 4.156628 5.109234 35 H 4.551975 3.853104 4.097935 5.573382 5.002824 36 H 3.361552 3.016157 5.347770 4.144605 3.856363 37 H 4.532281 4.639240 4.297183 5.493903 5.581860 38 H 4.018386 2.897734 4.945007 5.073263 4.216964 39 H 3.347141 1.082490 6.631495 3.863884 2.145315 40 H 2.150114 3.863751 8.637083 1.082366 3.407054 41 H 3.833840 2.163782 8.934192 3.395327 1.083100 42 H 3.711281 4.810483 7.082607 4.396960 5.373094 43 H 7.574925 8.343890 2.209195 8.910873 9.590599 44 H 5.776043 4.881781 7.970842 6.339550 5.513584 45 H 9.244591 9.555745 2.738125 10.608465 10.890709 46 H 7.344140 6.628644 2.670683 8.604256 7.990171 47 H 11.246411 11.188792 4.651197 12.611074 12.563183 48 H 9.763918 8.836489 4.628268 10.997794 10.167327 21 22 23 24 25 21 C 0.000000 22 C 6.880898 0.000000 23 C 5.064866 8.843773 0.000000 24 C 7.802053 2.535994 9.801346 0.000000 25 C 2.091255 7.685089 5.607418 7.944644 0.000000 26 C 8.860551 3.022851 11.099332 1.399539 9.080581 27 C 7.936415 3.768120 9.760640 1.398757 7.720199 28 C 9.888446 4.404167 12.203806 2.419881 9.895580 29 C 9.066758 4.948844 10.994894 2.420109 8.658875 30 C 9.984616 5.207664 12.159846 2.794545 9.706357 31 C 11.210150 6.617585 13.435141 4.228145 10.780889 32 H 4.949491 4.214958 4.827115 5.691285 6.038787 33 H 3.193453 3.840178 6.118054 4.646167 3.874298 34 H 2.645596 4.612745 5.095082 6.041691 4.138891 35 H 6.410026 4.863129 5.732792 4.903257 6.530400 36 H 6.161688 5.777386 4.325971 6.400614 6.585050 37 H 7.010246 4.625195 5.934078 5.362759 7.595379 38 H 3.695424 5.686405 5.117856 5.629080 3.157129 39 H 4.696061 7.296820 3.367188 7.442637 4.277552 40 H 5.036716 8.496725 2.160055 9.970441 6.306573 41 H 5.777059 9.441229 2.140362 9.855159 5.525729 42 H 1.080579 6.939769 5.170047 8.183252 3.150172 43 H 7.619195 1.079313 9.814869 2.940428 8.493863 44 H 3.135826 8.508938 6.193971 8.514880 1.080720 45 H 9.030998 2.725879 11.340424 2.160182 9.479031 46 H 7.315434 4.032326 8.856900 2.142828 6.986584 47 H 10.750752 5.063609 13.193164 3.402067 10.820370 48 H 9.375882 5.889395 11.148080 3.402577 8.736212 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383307 2.783530 0.000000 29 C 2.783783 1.384229 2.421397 0.000000 30 C 2.406319 2.406083 1.398621 1.397545 0.000000 31 C 3.716912 3.717382 2.452554 2.452348 1.433600 32 H 6.806110 6.143117 8.073138 7.520625 8.388544 33 H 5.737069 4.931860 6.831216 6.168299 7.019733 34 H 7.075830 6.483836 8.289587 7.789030 8.607540 35 H 6.228382 4.705248 7.171187 5.890185 7.028930 36 H 7.682997 6.378247 8.743879 7.617418 8.718180 37 H 6.505536 5.571233 7.606818 6.821187 7.747277 38 H 6.959802 5.265182 7.809172 6.338504 7.541391 39 H 8.828458 7.042407 9.714346 8.117500 9.400854 40 H 11.134146 10.228483 12.370474 11.558844 12.568232 41 H 11.231896 9.510816 12.167743 10.592072 11.879520 42 H 9.171028 8.481182 10.279155 9.666927 10.507708 43 H 2.911868 4.308462 4.245206 5.306968 5.283356 44 H 9.651104 8.139985 10.354995 8.957158 10.039274 45 H 1.083693 3.397493 2.129128 3.867381 3.382433 46 H 3.386755 1.082527 3.865995 2.144543 3.390847 47 H 2.144407 3.867250 1.083727 3.403222 2.155411 48 H 3.867629 2.145865 3.403237 1.083853 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793608 0.000000 33 H 8.339199 3.261678 0.000000 34 H 9.971604 2.607964 1.776996 0.000000 35 H 8.275699 3.056792 4.260209 4.741841 0.000000 36 H 10.002602 2.497690 4.719997 4.531766 1.773556 37 H 9.062361 2.474128 4.856469 4.875085 1.772131 38 H 8.709696 4.038333 2.607937 3.470386 3.481945 39 H 10.553044 4.316435 4.532613 4.583692 3.554212 40 H 13.930677 4.477508 6.132837 4.634290 6.440865 41 H 13.029485 5.793684 6.596464 6.109821 5.568058 42 H 11.779585 4.913603 3.572544 2.544478 6.844940 43 H 6.622364 5.148414 4.681985 5.397081 5.917492 44 H 11.016318 6.969821 4.771429 5.191016 7.127654 45 H 4.579737 6.834810 5.941147 7.096640 6.686546 46 H 4.594102 5.578149 4.441178 5.975918 3.856911 47 H 2.673842 8.949002 7.719776 9.129389 8.186992 48 H 2.673285 8.049736 6.654774 8.309582 6.110729 36 37 38 39 40 36 H 0.000000 37 H 1.769708 0.000000 38 H 3.983750 4.816367 0.000000 39 H 3.172148 4.714000 2.411678 0.000000 40 H 4.945766 6.135959 6.050804 4.946161 0.000000 41 H 4.526757 6.291061 4.766590 2.496816 4.293175 42 H 6.431270 7.187264 4.525707 5.368827 4.686490 43 H 6.811374 5.583952 6.682011 8.357151 9.336620 44 H 7.267990 8.342396 3.680389 4.660031 7.121272 45 H 7.986550 6.708207 7.486720 9.330680 11.168610 46 H 5.555144 4.969177 4.349983 6.025643 9.475611 47 H 9.725781 8.515393 8.840152 10.770878 13.271192 48 H 7.867139 7.239602 6.419242 8.091204 11.901729 41 42 43 44 45 41 H 0.000000 42 H 6.245739 0.000000 43 H 10.485822 7.604831 0.000000 44 H 5.789518 4.165968 9.320154 0.000000 45 H 11.665664 9.217971 2.251046 10.132199 0.000000 46 H 8.494416 7.927418 4.779881 7.380001 4.288996 47 H 13.217293 11.092886 4.694012 11.287614 2.451710 48 H 10.537652 10.067360 6.327531 8.914083 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476901 4.298085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745579 0.0626643 0.0595663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7664792414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000011 -0.000002 0.000027 Rot= 1.000000 -0.000004 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000003287 -0.000002134 0.000003385 2 9 0.000001091 -0.000003300 0.000000328 3 9 0.000005262 0.000002334 0.000002121 4 8 0.000000090 0.000003734 0.000006575 5 7 0.000009662 -0.000000859 -0.000002560 6 7 -0.000000686 0.000002690 -0.000004830 7 7 -0.000001627 -0.000003974 0.000003805 8 7 -0.000002275 0.000001057 0.000011096 9 7 0.000003953 0.000004039 -0.000002092 10 6 -0.000003428 0.000004712 -0.000005386 11 6 -0.000000104 -0.000003552 -0.000002657 12 6 -0.000000807 0.000000116 0.000006836 13 6 0.000002662 0.000000437 0.000004710 14 6 0.000000072 0.000003033 -0.000002445 15 6 -0.000000382 -0.000005058 -0.000005071 16 6 -0.000004193 -0.000000285 -0.000004815 17 6 -0.000000647 0.000001105 0.000000337 18 6 0.000001546 -0.000002467 -0.000001605 19 6 0.000006494 -0.000000531 0.000004286 20 6 0.000002362 0.000003550 0.000000948 21 6 -0.000007279 -0.000000003 0.000003810 22 6 -0.000000708 -0.000003500 -0.000004520 23 6 -0.000010301 -0.000000001 -0.000003495 24 6 -0.000000670 -0.000000105 -0.000001766 25 6 0.000002107 -0.000001938 0.000006134 26 6 -0.000001502 -0.000003243 0.000000257 27 6 0.000000592 0.000000948 0.000000186 28 6 0.000004804 0.000000170 -0.000001693 29 6 -0.000001738 0.000002850 -0.000003603 30 6 0.000000216 0.000001025 -0.000000247 31 6 -0.000005957 -0.000000462 0.000000672 32 1 -0.000001164 0.000000303 -0.000003319 33 1 0.000000849 -0.000002632 0.000000526 34 1 0.000002443 -0.000001178 0.000000416 35 1 0.000000024 0.000002053 -0.000003344 36 1 0.000000189 0.000001903 -0.000002701 37 1 0.000000083 0.000001231 -0.000004022 38 1 -0.000002111 -0.000001411 0.000002838 39 1 -0.000001494 0.000003589 0.000000142 40 1 -0.000001069 -0.000001428 -0.000001241 41 1 -0.000000970 0.000004061 0.000000888 42 1 0.000001949 -0.000004834 0.000003532 43 1 -0.000000191 -0.000004491 -0.000002314 44 1 0.000000069 0.000000960 0.000007166 45 1 0.000000754 -0.000002163 -0.000004331 46 1 -0.000000808 0.000001865 -0.000000385 47 1 -0.000000139 -0.000001430 -0.000003038 48 1 -0.000000312 0.000003214 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011096 RMS 0.000003212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007128 RMS 0.000001485 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= -3.59D-09 DEPred=-3.03D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.88D-04 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00091 0.00273 0.00328 0.00464 0.00548 Eigenvalues --- 0.00726 0.01011 0.01284 0.01372 0.01542 Eigenvalues --- 0.01683 0.01814 0.01877 0.02085 0.02107 Eigenvalues --- 0.02121 0.02172 0.02178 0.02203 0.02209 Eigenvalues --- 0.02211 0.02220 0.02229 0.02238 0.02241 Eigenvalues --- 0.02267 0.02275 0.02304 0.02311 0.02321 Eigenvalues --- 0.02480 0.02497 0.02532 0.02967 0.03848 Eigenvalues --- 0.04618 0.04879 0.04991 0.05521 0.05593 Eigenvalues --- 0.05683 0.05860 0.06420 0.06608 0.07010 Eigenvalues --- 0.07233 0.08128 0.08608 0.09379 0.12643 Eigenvalues --- 0.14863 0.15680 0.15956 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16013 Eigenvalues --- 0.16042 0.16063 0.16301 0.16411 0.17192 Eigenvalues --- 0.18036 0.19142 0.20390 0.22025 0.22339 Eigenvalues --- 0.22771 0.23254 0.23392 0.24018 0.24143 Eigenvalues --- 0.24302 0.24533 0.24778 0.24982 0.25005 Eigenvalues --- 0.25102 0.25447 0.25842 0.26104 0.27118 Eigenvalues --- 0.27991 0.28610 0.28775 0.29458 0.31466 Eigenvalues --- 0.32289 0.33333 0.33716 0.34574 0.34647 Eigenvalues --- 0.34693 0.34748 0.34844 0.34982 0.35294 Eigenvalues --- 0.35501 0.35524 0.35541 0.35621 0.35665 Eigenvalues --- 0.35699 0.35733 0.35948 0.36000 0.36309 Eigenvalues --- 0.36489 0.40470 0.42154 0.42706 0.43244 Eigenvalues --- 0.43399 0.43974 0.45164 0.46208 0.46594 Eigenvalues --- 0.46972 0.47134 0.47623 0.47863 0.48103 Eigenvalues --- 0.48426 0.49177 0.50071 0.50976 0.52448 Eigenvalues --- 0.52907 0.54752 0.56142 0.58219 0.61601 Eigenvalues --- 0.64140 0.67060 1.30699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.48848551D-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: 1.00823 -0.00823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30024 0.00000 -0.00000 0.00001 0.00001 3.30024 R2 3.24269 -0.00000 0.00000 0.00000 0.00000 3.24269 R3 2.55900 0.00000 -0.00000 0.00000 0.00000 2.55900 R4 2.53701 -0.00001 -0.00000 -0.00001 -0.00001 2.53699 R5 2.66303 -0.00001 0.00000 -0.00001 -0.00001 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R8 2.74535 -0.00000 -0.00000 -0.00001 -0.00001 2.74534 R9 2.53186 0.00000 0.00000 0.00001 0.00001 2.53186 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44700 R11 2.60889 0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94705 -0.00000 0.00000 0.00001 0.00001 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90057 -0.00000 0.00000 -0.00000 -0.00000 2.90057 R19 2.89457 -0.00000 0.00000 -0.00000 -0.00000 2.89457 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61120 -0.00000 -0.00000 -0.00001 -0.00001 2.61119 R30 2.62614 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78639 -0.00000 0.00000 0.00000 0.00000 2.78639 R34 2.61516 0.00000 0.00000 0.00001 0.00001 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61323 0.00000 -0.00000 -0.00000 -0.00000 2.61323 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87782 -0.00000 -0.00000 -0.00002 -0.00002 1.87780 A3 2.10166 0.00000 0.00000 0.00001 0.00001 2.10166 A4 1.90724 0.00000 -0.00000 -0.00000 -0.00000 1.90724 A5 2.27398 -0.00000 -0.00000 -0.00001 -0.00001 2.27397 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90346 -0.00000 -0.00000 -0.00002 -0.00002 1.90345 A11 1.92886 0.00000 -0.00000 0.00000 0.00000 1.92886 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92611 0.00000 0.00000 0.00002 0.00002 1.92613 A15 1.94373 0.00000 0.00000 0.00000 0.00000 1.94374 A16 1.97319 -0.00000 -0.00000 -0.00001 -0.00001 1.97318 A17 1.85468 -0.00000 -0.00000 -0.00001 -0.00001 1.85467 A18 1.91812 -0.00000 -0.00000 -0.00001 -0.00001 1.91811 A19 1.89909 0.00000 0.00000 0.00001 0.00001 1.89910 A20 1.87124 0.00000 -0.00000 0.00002 0.00002 1.87126 A21 1.94793 -0.00001 0.00000 -0.00002 -0.00002 1.94791 A22 1.89150 0.00000 0.00000 0.00001 0.00001 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 0.00000 1.87535 A24 1.89869 -0.00000 -0.00000 -0.00002 -0.00002 1.89867 A25 1.94257 0.00000 0.00000 0.00002 0.00002 1.94259 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14018 0.00000 -0.00000 0.00001 0.00001 2.14019 A28 2.11238 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03062 -0.00000 0.00000 -0.00000 -0.00000 2.03062 A30 1.92521 0.00000 -0.00000 -0.00000 -0.00000 1.92521 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91986 -0.00000 -0.00000 -0.00001 -0.00001 1.91985 A33 1.89890 -0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89605 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10983 0.00000 0.00000 0.00002 0.00002 2.10984 A38 2.19008 -0.00000 -0.00000 -0.00002 -0.00002 2.19006 A39 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A40 2.04415 -0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 -0.00000 0.00000 0.00000 2.16108 A42 2.13098 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 A44 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 -0.00000 -0.00000 2.20741 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11246 0.00000 0.00000 0.00001 0.00001 2.11247 A50 2.12603 -0.00000 -0.00000 -0.00002 -0.00002 2.12602 A51 2.06717 0.00000 -0.00000 0.00000 0.00000 2.06717 A52 2.12241 -0.00000 0.00000 0.00000 0.00000 2.12241 A53 2.09361 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-1.416858D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750015 -1.737253 2.564704 2 9 0 -3.544766 -1.107338 1.738507 3 9 0 -7.011413 -1.099553 -1.401277 4 8 0 -0.866066 0.263342 -1.274770 5 7 0 -2.120159 2.042324 0.700218 6 7 0 1.542494 -1.025608 0.240084 7 7 0 -1.828504 2.733575 -0.426463 8 7 0 -3.467359 3.764174 0.717888 9 7 0 8.635935 0.981464 -1.648016 10 6 0 -1.556170 -0.220631 -0.145433 11 6 0 -0.890724 -1.571377 0.260475 12 6 0 -1.423916 0.804074 1.004411 13 6 0 -3.034928 -0.459658 -0.480250 14 6 0 -0.808346 -2.532662 -0.929218 15 6 0 0.475817 -1.395691 0.874110 16 6 0 -3.959184 -0.888786 0.467971 17 6 0 -3.521019 -0.258299 -1.770948 18 6 0 2.648790 -0.981861 1.064797 19 6 0 -5.295062 -1.111672 0.193980 20 6 0 -4.855041 -0.468498 -2.098737 21 6 0 -3.099227 2.671387 1.364132 22 6 0 2.405627 -1.334821 2.360972 23 6 0 -5.718627 -0.891547 -1.104977 24 6 0 3.945404 -0.568341 0.497413 25 6 0 -2.664208 3.753321 -0.371817 26 6 0 5.125010 -0.624204 1.248492 27 6 0 4.006258 -0.107439 -0.821826 28 6 0 6.332175 -0.226257 0.702661 29 6 0 5.208830 0.292140 -1.378819 30 6 0 6.378986 0.235145 -0.616831 31 6 0 7.627682 0.647877 -1.187456 32 1 0 -1.534406 -2.011886 1.025359 33 1 0 -0.367305 1.031168 1.152791 34 1 0 -1.840853 0.414392 1.931226 35 1 0 -0.152130 -2.126766 -1.698632 36 1 0 -1.796744 -2.698784 -1.361664 37 1 0 -0.410442 -3.496234 -0.603969 38 1 0 -1.061857 1.216567 -1.354090 39 1 0 -2.822875 0.064949 -2.532454 40 1 0 -5.975434 -1.444078 0.967360 41 1 0 -5.224123 -0.310166 -3.104628 42 1 0 -3.501513 2.306904 2.298460 43 1 0 3.091915 -1.375465 3.193002 44 1 0 -2.689300 4.510783 -1.142256 45 1 0 5.107753 -0.987624 2.269283 46 1 0 3.094504 -0.065723 -1.403915 47 1 0 7.240173 -0.273975 1.292344 48 1 0 5.245928 0.649429 -2.401416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418658 0.000000 3 F 8.739303 4.677172 0.000000 4 O 4.621218 4.258408 6.295933 0.000000 5 N 5.098961 3.609421 6.181589 2.939065 0.000000 6 N 2.557014 5.303977 8.710273 3.123674 4.799892 7 N 5.965244 4.731307 6.519637 2.783516 1.353624 8 N 7.173748 4.977879 6.380205 4.795126 2.186327 9 N 9.344847 12.814098 15.787051 9.536405 11.060433 10 C 3.868265 2.879235 5.666509 1.409211 2.480761 11 C 2.833551 3.073085 6.359785 2.392442 3.842358 12 C 3.690371 2.947948 6.374264 2.407956 1.452773 13 C 5.022925 2.366919 4.131609 2.420321 2.913799 14 C 3.907513 4.078762 6.383939 2.817867 5.030548 15 C 1.746413 4.122550 7.830944 3.028321 4.311528 16 C 5.224245 1.354167 3.585333 3.732549 3.468048 17 C 6.263139 3.610776 3.609323 2.750832 3.655398 18 C 2.534894 6.231354 9.970702 4.402081 5.658753 19 C 6.523391 2.334334 2.343257 4.864555 4.503774 20 C 7.400951 4.104799 2.352577 4.138409 4.649511 21 C 5.974457 3.823274 6.096940 4.213015 1.339805 22 C 1.715957 5.987186 10.143496 5.145554 5.886081 23 C 7.484992 3.585754 1.342518 4.990987 4.981496 24 C 3.981276 7.611404 11.132791 5.194475 6.606644 25 C 7.101160 5.371672 6.596087 4.028473 2.091114 26 C 4.702327 8.697043 12.431412 6.561066 7.739732 27 C 4.972725 8.035737 11.077415 4.907359 6.668664 28 C 6.075428 9.970118 13.536636 7.480950 8.751480 29 C 6.288946 9.396899 12.299254 6.075855 7.816624 30 C 6.760017 10.287406 13.479597 7.274919 8.788400 31 C 8.189619 11.681851 14.744569 8.502896 10.026375 32 H 2.768318 2.316967 6.059581 3.303625 4.109190 33 H 3.302431 3.874600 7.430168 2.594489 2.073585 34 H 3.426874 2.292624 6.335005 3.354316 2.059989 35 H 4.375114 4.935903 6.942143 2.530214 5.197012 36 H 4.777750 3.898633 5.454528 3.106107 5.180160 37 H 3.805412 4.584540 7.067716 3.846035 5.941352 38 H 5.231145 4.596687 6.384658 0.976352 2.453988 39 H 6.480316 4.487370 4.492157 2.334573 3.854087 40 H 6.918751 2.572198 2.608140 5.835072 5.204758 41 H 8.358722 5.187646 2.592091 4.761298 5.444782 42 H 5.873804 3.460125 6.132813 4.887709 2.128972 43 H 2.451560 6.799484 11.102286 6.189692 6.712747 44 H 8.037935 6.371334 7.086862 4.624121 3.132399 45 H 4.431603 8.669611 12.663322 7.057743 7.992826 46 H 4.903119 7.418873 10.158659 3.976314 6.005326 47 H 6.773643 10.826286 14.527383 8.519970 9.660831 48 H 7.111388 9.874285 12.421820 6.226946 8.112923 6 7 8 9 10 6 N 0.000000 7 N 5.093071 0.000000 8 N 6.947585 2.248892 0.000000 9 N 7.609872 10.680195 12.642416 0.000000 10 C 3.224645 2.980013 4.502958 10.372164 0.000000 11 C 2.493758 4.459139 5.942758 10.045723 1.559517 12 C 3.568126 2.435993 3.608316 10.405164 1.545850 13 C 4.668187 3.413955 4.411722 11.817341 1.534914 14 C 3.027363 5.387647 7.030892 10.102484 2.553243 15 C 1.294894 4.904307 6.495941 8.865636 2.559141 16 C 5.508095 4.296662 4.685551 12.907836 2.568496 17 C 5.502016 3.691010 4.730483 12.220624 2.550362 18 C 1.380563 6.006204 7.749353 6.860022 4.441376 19 C 6.838253 5.214201 5.233436 14.207281 3.858557 20 C 6.834392 4.712716 5.270156 13.576154 3.841794 21 C 6.039605 2.196550 1.321868 12.232861 3.608819 22 C 2.310579 6.499962 7.949304 7.762338 4.818643 23 C 7.385868 5.360498 5.483318 14.486425 4.323991 24 C 2.459529 6.715222 8.588850 5.385707 5.549907 25 C 6.396009 1.319572 1.353745 11.704917 4.131742 26 C 3.743318 7.901362 9.662723 4.826439 6.836964 27 C 2.835633 6.501701 8.556579 4.827236 5.604545 28 C 4.877907 8.753982 10.580861 3.505936 7.933806 29 C 4.218925 7.509438 9.577445 3.506092 6.895608 30 C 5.071040 8.581450 10.544478 2.591168 7.962201 31 C 6.470543 9.713326 11.680820 1.157571 9.283493 32 H 3.325164 4.971286 6.098665 10.933568 2.140052 33 H 2.951389 2.743599 4.155574 9.428962 2.160043 34 H 4.047296 3.307182 3.916471 11.085830 2.190162 35 H 2.800522 5.296373 7.178683 9.321681 2.831450 36 H 4.063942 5.512362 6.991803 11.066481 2.770981 37 H 3.260426 6.391630 7.987839 10.147745 3.500361 38 H 3.788323 1.936376 4.070606 9.705093 1.941838 39 H 5.285143 3.541968 4.966321 11.529377 2.717345 40 H 7.564608 6.049178 5.786066 15.040463 4.718583 41 H 7.581957 5.288398 5.856457 13.996115 4.713675 42 H 6.386279 3.225866 2.150119 12.831566 4.018134 43 H 3.353032 7.361743 8.692879 7.728306 5.838106 44 H 7.104265 2.100428 2.150101 11.873198 4.966278 45 H 4.102458 8.320218 9.925672 5.627664 7.129306 46 H 2.456185 5.746955 7.888485 5.644789 4.820429 47 H 5.842580 9.707758 11.458092 3.488551 8.913232 48 H 4.847545 7.634900 9.764889 3.488553 7.219072 11 12 13 14 15 11 C 0.000000 12 C 2.545683 0.000000 13 C 2.526302 2.529149 0.000000 14 C 1.531739 3.905337 3.075155 0.000000 15 C 1.508260 2.909456 3.877599 2.488728 0.000000 16 C 3.150306 3.095339 1.391949 3.818670 4.482313 17 C 3.573416 3.637182 1.393819 3.638657 4.925920 18 C 3.677312 4.447488 5.913080 4.281690 2.220232 19 C 4.428763 4.394616 2.447021 4.838533 5.817756 20 C 4.743209 4.798081 2.435650 4.690873 6.173779 21 C 4.908828 2.534348 3.634464 6.131045 5.437111 22 C 3.915862 4.591354 6.199846 4.752873 2.436931 23 C 5.063129 5.076336 2.789095 5.180252 6.522429 24 C 4.944730 5.565085 7.049302 5.337787 3.586704 25 C 5.647782 3.482870 4.230649 6.577880 6.158280 26 C 6.169471 6.707309 8.342674 6.602223 4.727616 27 C 5.224454 5.801102 7.058259 5.391998 4.123082 28 C 7.360376 7.830044 9.444382 7.679164 5.974437 29 C 6.585176 7.066483 8.326594 6.662436 5.506894 30 C 7.542007 7.989830 9.440507 7.708182 6.303169 31 C 8.921033 9.314510 10.743278 9.019372 7.718510 32 H 1.092439 2.818205 2.632078 2.149126 2.107977 33 H 2.800613 1.090878 3.464909 4.150923 2.584214 34 H 2.763591 1.088428 2.829310 4.234777 3.124237 35 H 2.166120 4.184938 3.546016 1.089664 2.747324 36 H 2.173305 4.243504 2.706228 1.091575 3.444019 37 H 2.164026 4.701773 4.015473 1.092056 2.717067 38 H 3.226257 2.421521 2.732460 3.781733 3.762075 39 H 3.769777 3.874636 2.128784 3.657358 4.961805 40 H 5.135189 5.076600 3.422168 5.610777 6.452106 41 H 5.629646 5.706777 3.420861 5.401017 7.035484 42 H 5.100065 2.872189 3.948772 6.410339 5.617574 43 H 4.949698 5.471111 7.202061 5.791704 3.495946 44 H 6.495783 4.466437 5.026231 7.293387 6.997866 45 H 6.352779 6.890050 8.610571 6.900564 4.854674 46 H 4.573754 5.193525 6.211141 4.641482 3.716952 47 H 8.298162 8.735648 10.428531 8.649605 6.869475 48 H 7.048130 7.490687 8.572836 6.996234 6.137226 16 17 18 19 20 16 C 0.000000 17 C 2.366909 0.000000 18 C 6.635524 6.828728 0.000000 19 C 1.381781 2.781440 7.992494 0.000000 20 C 2.750853 1.389692 8.159593 2.421537 0.000000 21 C 3.770605 4.311577 6.817296 4.527967 4.993318 22 C 6.655315 7.304573 1.365203 8.002891 8.564859 23 C 2.360045 2.382016 8.644637 1.383889 1.382863 24 C 7.911135 7.809549 1.474493 9.261397 9.175935 25 C 4.891970 4.334143 7.260424 5.559647 5.060213 26 C 9.121502 9.165409 2.508651 10.484633 10.527564 27 C 8.106931 7.588378 2.483279 9.410360 8.960105 28 C 10.315332 10.158996 3.777486 11.671990 11.535177 29 C 9.426436 8.755970 3.761402 10.713362 10.118219 30 C 10.455514 9.979256 4.268880 11.779419 11.353172 31 C 11.804966 11.200676 5.702460 13.114941 12.565631 32 H 2.729759 3.852406 4.308321 3.955264 4.813382 33 H 4.129987 4.489642 3.627238 5.458376 5.741185 34 H 2.885605 4.120869 4.780912 4.156736 5.109346 35 H 4.551969 3.853026 4.097865 5.573342 5.002730 36 H 3.361518 3.016057 5.347739 4.144536 3.856246 37 H 4.532263 4.639154 4.297179 5.493849 5.581754 38 H 4.018323 2.897668 4.944997 5.073188 4.216893 39 H 3.347142 1.082491 6.631376 3.863882 2.145314 40 H 2.150117 3.863749 8.637151 1.082367 3.407050 41 H 3.833841 2.163783 8.934094 3.395328 1.083101 42 H 3.711144 4.810481 7.082664 4.396853 5.373103 43 H 7.575001 8.343845 2.209194 8.910954 9.590578 44 H 5.775879 4.881716 7.970912 6.339362 5.513486 45 H 9.244665 9.555683 2.738123 10.608526 10.890654 46 H 7.344106 6.628494 2.670676 8.604190 7.990010 47 H 11.246474 11.188711 4.651202 12.611116 12.563099 48 H 9.763891 8.836335 4.628268 10.997728 10.167150 21 22 23 24 25 21 C 0.000000 22 C 6.880902 0.000000 23 C 5.064805 8.843800 0.000000 24 C 7.802170 2.535992 9.801306 0.000000 25 C 2.091254 7.685086 5.607299 7.944765 0.000000 26 C 8.860721 3.022852 11.099313 1.399540 9.080752 27 C 7.936510 3.768115 9.760552 1.398758 7.720304 28 C 9.888641 4.404167 12.203769 2.419881 9.895779 29 C 9.066885 4.948837 10.994791 2.420107 8.659016 30 C 9.984788 5.207657 12.159768 2.794540 9.706541 31 C 11.210341 6.617574 13.435051 4.228137 10.781096 32 H 4.949392 4.214989 4.827132 5.691297 6.038723 33 H 3.193490 3.840151 6.118087 4.646225 3.874314 34 H 2.645586 4.612702 5.095207 6.041717 4.138884 35 H 6.410006 4.863094 5.732720 4.903171 6.530421 36 H 6.161588 5.777399 4.325871 6.400564 6.584979 37 H 7.010174 4.625238 5.933990 5.362741 7.595355 38 H 3.695417 5.686362 5.117784 5.629087 3.157137 39 H 4.696091 7.296726 3.367188 7.442496 4.277572 40 H 5.036571 8.496839 2.160051 9.970495 6.306391 41 H 5.777080 9.441175 2.140360 9.855028 5.525699 42 H 1.080579 6.939767 5.170016 8.183359 3.150171 43 H 7.619187 1.079313 9.814909 2.940424 8.493840 44 H 3.135825 8.508935 6.193818 8.515005 1.080720 45 H 9.031178 2.725883 11.340431 2.160180 9.479206 46 H 7.315473 4.032312 8.856784 2.142826 6.986636 47 H 10.750976 5.063615 13.193144 3.402069 10.820596 48 H 9.375995 5.889389 11.147952 3.402578 8.736342 26 27 28 29 30 26 C 0.000000 27 C 2.409329 0.000000 28 C 1.383307 2.783535 0.000000 29 C 2.783788 1.384228 2.421404 0.000000 30 C 2.406318 2.406081 1.398622 1.397546 0.000000 31 C 3.716907 3.717378 2.452548 2.452348 1.433597 32 H 6.806120 6.143123 8.073146 7.520628 8.388546 33 H 5.737155 4.931895 6.831308 6.168347 7.019805 34 H 7.075879 6.483849 8.289643 7.789055 8.607582 35 H 6.228278 4.705174 7.171077 5.890101 7.028826 36 H 7.682934 6.378191 8.743806 7.617348 8.718100 37 H 6.505490 5.571232 7.606767 6.821172 7.747237 38 H 6.959827 5.265176 7.809204 6.338509 7.541410 39 H 8.828327 7.042231 9.714201 8.117314 9.400681 40 H 11.134230 10.228487 12.370545 11.558839 12.568259 41 H 11.231778 9.510637 12.167601 10.591870 11.879336 42 H 9.171190 8.481265 10.279343 9.667043 10.507871 43 H 2.911870 4.308451 4.245204 5.306956 5.283344 44 H 9.651281 8.140095 10.355205 8.957309 10.039470 45 H 1.083691 3.397495 2.129129 3.867384 3.382433 46 H 3.386757 1.082527 3.865999 2.144545 3.390847 47 H 2.144411 3.867254 1.083727 3.403226 2.155411 48 H 3.867634 2.145865 3.403242 1.083853 2.154111 31 32 33 34 35 31 C 0.000000 32 H 9.793607 0.000000 33 H 8.339274 3.261677 0.000000 34 H 9.971652 2.607936 1.776996 0.000000 35 H 8.275592 3.056797 4.260218 4.741850 0.000000 36 H 10.002514 2.497705 4.719991 4.531770 1.773557 37 H 9.062315 2.474125 4.856484 4.875068 1.772133 38 H 8.709722 4.038316 2.607916 3.470392 3.481981 39 H 10.552865 4.316414 4.532597 4.583766 3.554118 40 H 13.930695 4.477555 6.132889 4.634404 6.440842 41 H 13.029286 5.793674 6.596474 6.109936 5.567942 42 H 11.779769 4.913476 3.572578 2.544455 6.844892 43 H 6.622349 5.148451 4.681938 5.397024 5.917462 44 H 11.016542 6.969760 4.771439 5.191009 7.127682 45 H 4.579732 6.834818 5.941240 7.096694 6.686431 46 H 4.594103 5.578147 4.441175 5.975903 3.856863 47 H 2.673832 8.949014 7.719883 9.129461 8.186875 48 H 2.673285 8.049740 6.654811 8.309602 6.110662 36 37 38 39 40 36 H 0.000000 37 H 1.769708 0.000000 38 H 3.983728 4.816381 0.000000 39 H 3.172051 4.713906 2.411628 0.000000 40 H 4.945714 6.135924 6.050736 4.946159 0.000000 41 H 4.526626 6.290935 4.766525 2.496816 4.293170 42 H 6.431147 7.187157 4.525691 5.368858 4.686361 43 H 6.811398 5.584008 6.681953 8.357055 9.336755 44 H 7.267919 8.342378 3.680395 4.660036 7.121062 45 H 7.986484 6.708142 7.486747 9.330565 11.168723 46 H 5.555097 4.969202 4.349952 6.025450 9.475578 47 H 9.725705 8.515331 8.840194 10.770742 13.271285 48 H 7.867073 7.239603 6.419243 8.091005 11.901696 41 42 43 44 45 41 H 0.000000 42 H 6.245782 0.000000 43 H 10.485776 7.604823 0.000000 44 H 5.789454 4.165969 9.320130 0.000000 45 H 11.665571 9.218147 2.251062 10.132380 0.000000 46 H 8.494218 7.927444 4.779861 7.380058 4.288993 47 H 13.217161 11.093107 4.694020 11.287853 2.451718 48 H 10.537424 10.067461 6.327518 8.914224 4.951208 46 47 48 46 H 0.000000 47 H 4.949723 0.000000 48 H 2.476909 4.298087 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745591 0.0626637 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7708107261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000002 0.000011 -0.000005 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3055 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2299 2162. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000003317 -0.000004333 0.000000525 2 9 0.000001615 -0.000002643 -0.000000298 3 9 0.000000787 0.000001844 0.000000691 4 8 -0.000000815 0.000003783 0.000003255 5 7 0.000001310 0.000000190 -0.000002159 6 7 -0.000000731 -0.000001720 -0.000003790 7 7 0.000000317 -0.000000304 0.000006054 8 7 -0.000003468 0.000000126 0.000008391 9 7 0.000001609 0.000003029 -0.000001207 10 6 -0.000001273 0.000000224 -0.000002202 11 6 -0.000000164 -0.000000802 -0.000002769 12 6 -0.000000548 -0.000002683 0.000003000 13 6 0.000001799 0.000000502 0.000004928 14 6 -0.000000463 0.000002902 -0.000001271 15 6 -0.000001185 0.000000120 -0.000004323 16 6 0.000000475 -0.000000024 -0.000003157 17 6 -0.000000163 0.000002082 0.000000618 18 6 0.000003117 -0.000000222 -0.000000196 19 6 0.000000147 -0.000000573 -0.000000251 20 6 0.000000839 0.000003179 0.000000096 21 6 -0.000000205 0.000000681 0.000005741 22 6 -0.000000937 -0.000003115 -0.000004362 23 6 -0.000002957 0.000000359 0.000001505 24 6 -0.000001402 -0.000000796 -0.000002394 25 6 0.000002360 -0.000003350 0.000005255 26 6 -0.000001773 -0.000002464 -0.000001463 27 6 0.000000135 0.000000047 0.000002443 28 6 0.000003176 0.000000512 -0.000003957 29 6 -0.000000227 0.000002849 -0.000002999 30 6 -0.000000139 0.000000341 0.000001029 31 6 -0.000002466 0.000001328 -0.000001063 32 1 -0.000000887 -0.000001467 -0.000002520 33 1 0.000000275 -0.000001801 0.000001299 34 1 0.000001171 -0.000002150 0.000001439 35 1 -0.000000222 0.000001908 -0.000003249 36 1 -0.000000281 0.000001450 -0.000003225 37 1 0.000000544 0.000000584 -0.000004635 38 1 -0.000000499 0.000000807 0.000001641 39 1 -0.000001707 0.000003367 0.000000128 40 1 0.000000107 -0.000001382 -0.000000641 41 1 -0.000000460 0.000004131 0.000001222 42 1 0.000001141 -0.000004454 0.000004045 43 1 0.000000027 -0.000004465 -0.000002179 44 1 -0.000000514 0.000001252 0.000007368 45 1 0.000000737 -0.000002599 -0.000003157 46 1 -0.000000941 0.000002034 -0.000001061 47 1 -0.000000206 -0.000001438 -0.000002630 48 1 -0.000000373 0.000003153 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008391 RMS 0.000002388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003714 RMS 0.000000829 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.66D-09 DEPred=-1.42D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.92D-04 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00282 0.00337 0.00421 0.00499 Eigenvalues --- 0.00731 0.01010 0.01275 0.01409 0.01530 Eigenvalues --- 0.01715 0.01814 0.01872 0.02101 0.02112 Eigenvalues --- 0.02121 0.02172 0.02178 0.02194 0.02209 Eigenvalues --- 0.02211 0.02221 0.02234 0.02241 0.02243 Eigenvalues --- 0.02266 0.02275 0.02303 0.02311 0.02323 Eigenvalues --- 0.02486 0.02527 0.02535 0.02967 0.03891 Eigenvalues --- 0.04794 0.04931 0.05131 0.05572 0.05595 Eigenvalues --- 0.05687 0.05860 0.06479 0.06646 0.07055 Eigenvalues --- 0.07285 0.08177 0.08606 0.09408 0.12452 Eigenvalues --- 0.14881 0.15721 0.15876 0.15959 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16017 0.16063 0.16252 0.16490 0.17247 Eigenvalues --- 0.17917 0.18947 0.20007 0.22039 0.22311 Eigenvalues --- 0.22820 0.22968 0.23347 0.23716 0.24079 Eigenvalues --- 0.24249 0.24537 0.24758 0.24994 0.25013 Eigenvalues --- 0.25045 0.25610 0.25895 0.26286 0.27111 Eigenvalues --- 0.27832 0.28557 0.28769 0.29540 0.31430 Eigenvalues --- 0.32391 0.33172 0.33785 0.34580 0.34697 Eigenvalues --- 0.34738 0.34806 0.34971 0.34995 0.35344 Eigenvalues --- 0.35493 0.35524 0.35550 0.35568 0.35624 Eigenvalues --- 0.35710 0.35724 0.35962 0.36078 0.36368 Eigenvalues --- 0.36525 0.40477 0.42150 0.42459 0.42893 Eigenvalues --- 0.43336 0.43708 0.44997 0.46069 0.46914 Eigenvalues --- 0.47067 0.47244 0.47679 0.47959 0.48280 Eigenvalues --- 0.48375 0.49138 0.50076 0.51753 0.52597 Eigenvalues --- 0.53289 0.54796 0.56093 0.56782 0.61769 Eigenvalues --- 0.64330 0.65904 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.95936282D-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=F Rises=F RFO-DIIS coefs: 1.10387 0.14705 -0.25091 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010493 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 3.30024 0.00000 -0.00000 0.00001 0.00001 3.30025 R2 3.24269 -0.00000 0.00000 -0.00000 -0.00000 3.24269 R3 2.55900 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00001 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55798 -0.00000 0.00000 -0.00001 -0.00001 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53186 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44700 0.00000 0.00000 -0.00000 0.00000 2.44700 R11 2.60889 0.00000 -0.00000 0.00001 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00001 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90057 -0.00000 0.00000 -0.00001 -0.00001 2.90056 R19 2.89457 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00001 -0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 -0.00000 2.61118 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000648 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-4.786246D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737181 2.564710 2 9 0 -3.544760 -1.107334 1.738478 3 9 0 -7.011374 -1.099583 -1.401342 4 8 0 -0.866047 0.263434 -1.274731 5 7 0 -2.120207 2.042322 0.700288 6 7 0 1.542510 -1.025611 0.240071 7 7 0 -1.828597 2.733597 -0.426386 8 7 0 -3.467494 3.764104 0.717999 9 7 0 8.635986 0.981299 -1.648060 10 6 0 -1.556164 -0.220583 -0.145424 11 6 0 -0.890715 -1.571337 0.260458 12 6 0 -1.423925 0.804090 1.004450 13 6 0 -3.034913 -0.459619 -0.480260 14 6 0 -0.808320 -2.532602 -0.929249 15 6 0 0.475822 -1.395656 0.874102 16 6 0 -3.959173 -0.888775 0.467941 17 6 0 -3.520993 -0.258257 -1.770963 18 6 0 2.648799 -0.981838 1.064793 19 6 0 -5.295042 -1.111683 0.193934 20 6 0 -4.855007 -0.468477 -2.098770 21 6 0 -3.099298 2.671330 1.364226 22 6 0 2.405621 -1.334750 2.360978 23 6 0 -5.718599 -0.891554 -1.105026 24 6 0 3.945421 -0.568350 0.497405 25 6 0 -2.664355 3.753297 -0.371718 26 6 0 5.125005 -0.624085 1.248530 27 6 0 4.006305 -0.107612 -0.821889 28 6 0 6.332178 -0.226174 0.702687 29 6 0 5.208884 0.291928 -1.378896 30 6 0 6.379017 0.235059 -0.616864 31 6 0 7.627721 0.647747 -1.187499 32 1 0 -1.534406 -2.011858 1.025328 33 1 0 -0.367317 1.031207 1.152814 34 1 0 -1.840833 0.414380 1.931265 35 1 0 -0.152106 -2.126689 -1.698655 36 1 0 -1.796714 -2.698733 -1.361701 37 1 0 -0.410402 -3.496172 -0.604010 38 1 0 -1.061885 1.216649 -1.354049 39 1 0 -2.822851 0.065011 -2.532462 40 1 0 -5.975421 -1.444110 0.967300 41 1 0 -5.224079 -0.310142 -3.104664 42 1 0 -3.501550 2.306806 2.298552 43 1 0 3.091899 -1.375377 3.193016 44 1 0 -2.689493 4.510764 -1.142150 45 1 0 5.107725 -0.987365 2.269369 46 1 0 3.094567 -0.065994 -1.404010 47 1 0 7.240158 -0.273788 1.292403 48 1 0 5.246007 0.649086 -2.401538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739290 4.677173 0.000000 4 O 4.621192 4.258396 6.295943 0.000000 5 N 5.098908 3.609366 6.181581 2.939058 0.000000 6 N 2.557017 5.303981 8.710261 3.123685 4.799949 7 N 5.965210 4.731237 6.519585 2.783504 1.353622 8 N 7.173690 4.977776 6.380136 4.795121 2.186328 9 N 9.344848 12.814118 15.787046 9.536422 11.060569 10 C 3.868247 2.879224 5.666506 1.409209 2.480749 11 C 2.833560 3.073076 6.359764 2.392447 3.842348 12 C 3.690320 2.947928 6.374276 2.407946 1.452771 13 C 5.022913 2.366913 4.131609 2.420324 2.913776 14 C 3.907536 4.078757 6.383909 2.817891 5.030543 15 C 1.746417 4.122542 7.830927 3.028313 4.311528 16 C 5.224236 1.354168 3.585330 3.732549 3.468013 17 C 6.263126 3.610772 3.609323 2.750845 3.655400 18 C 2.534895 6.231354 9.970689 4.402070 5.658783 19 C 6.523380 2.334336 2.343256 4.864558 4.503746 20 C 7.400937 4.104797 2.352578 4.138422 4.649513 21 C 5.974388 3.823193 6.096925 4.213011 1.339807 22 C 1.715956 5.987174 10.143479 5.145521 5.886053 23 C 7.484982 3.585757 1.342515 4.990998 4.981488 24 C 3.981277 7.611411 11.132781 5.194474 6.606709 25 C 7.101116 5.371571 6.595995 4.028459 2.091107 26 C 4.702328 8.697034 12.431397 6.561040 7.739728 27 C 4.972726 8.035765 11.077411 4.907399 6.668837 28 C 6.075431 9.970115 13.536623 7.480931 8.751507 29 C 6.288948 9.396928 12.299249 6.075891 7.816807 30 C 6.760019 10.287420 13.479586 7.274926 8.788509 31 C 8.189619 11.681866 14.744559 8.502906 10.026499 32 H 2.768339 2.316953 6.059551 3.303624 4.109159 33 H 3.302400 3.874598 7.430174 2.594452 2.073586 34 H 3.426797 2.292629 6.335049 3.354312 2.059988 35 H 4.375136 4.935896 6.942110 2.530239 5.197018 36 H 4.777770 3.898631 5.454497 3.106146 5.180160 37 H 3.805443 4.584539 7.067688 3.846053 5.941342 38 H 5.231133 4.596661 6.384637 0.976351 2.453993 39 H 6.480309 4.487369 4.492153 2.334597 3.854107 40 H 6.918745 2.572206 2.608134 5.835076 5.204727 41 H 8.358708 5.187645 2.592093 4.761312 5.444794 42 H 5.873708 3.460044 6.132827 4.887698 2.128969 43 H 2.451553 6.799469 11.102267 6.189653 6.712705 44 H 8.037898 6.371226 7.086736 4.624104 3.132390 45 H 4.431606 8.669587 12.663305 7.057698 7.992748 46 H 4.903116 7.418914 10.158660 3.976393 6.005575 47 H 6.773648 10.826276 14.527367 8.519938 9.660818 48 H 7.111390 9.874326 12.421820 6.227007 8.113170 6 7 8 9 10 6 N 0.000000 7 N 5.093149 0.000000 8 N 6.947657 2.248899 0.000000 9 N 7.609871 10.680381 12.642645 0.000000 10 C 3.224663 2.979990 4.502934 10.372192 0.000000 11 C 2.493755 4.459130 5.942733 10.045717 1.559519 12 C 3.568167 2.435990 3.608312 10.405240 1.545850 13 C 4.668192 3.413902 4.411665 11.817355 1.534911 14 C 3.027331 5.387642 7.030870 10.102431 2.553249 15 C 1.294895 4.904319 6.495940 8.865636 2.559140 16 C 5.508100 4.296598 4.685462 12.907853 2.568492 17 C 5.502013 3.690973 4.730453 12.220628 2.550363 18 C 1.380565 6.006259 7.749405 6.860021 4.441379 19 C 6.838249 5.214137 5.233343 14.207289 3.858553 20 C 6.834383 4.712675 5.270116 13.576151 3.841794 21 C 6.039659 2.196553 1.321867 12.233027 3.608804 22 C 2.310579 6.499957 7.949288 7.762340 4.818626 23 C 7.385862 5.360447 5.483251 14.486428 4.323992 24 C 2.459531 6.715320 8.588954 5.385707 5.549919 25 C 6.396089 1.319571 1.353747 11.705158 4.131709 26 C 3.743326 7.901389 9.662749 4.826436 6.836954 27 C 2.835625 6.501921 8.556818 4.827239 5.604590 28 C 4.877912 8.754044 10.580932 3.505929 7.933804 29 C 4.218918 7.509672 9.577710 3.506096 6.895651 30 C 5.071038 8.581602 10.544657 2.591168 7.962220 31 C 6.470540 9.713496 11.681028 1.157572 9.283515 32 H 3.325165 4.971254 6.098608 10.933566 2.140046 33 H 2.951447 2.743600 4.155586 9.429043 2.160036 34 H 4.047311 3.307179 3.916465 11.085879 2.190172 35 H 2.800492 5.296382 7.178680 9.321627 2.831456 36 H 4.063917 5.512354 6.991776 11.066430 2.770997 37 H 3.260370 6.391624 7.987812 10.147657 3.500365 38 H 3.788380 1.936372 4.070610 9.705181 1.941835 39 H 5.285146 3.541956 4.966322 11.529384 2.717354 40 H 7.564607 6.049111 5.785961 15.040476 4.718581 41 H 7.581944 5.288367 5.856435 13.996104 4.713675 42 H 6.386305 3.225865 2.150122 12.831699 4.018114 43 H 3.353033 7.361726 8.692849 7.728314 5.838083 44 H 7.104353 2.100424 2.150102 11.873481 4.966240 45 H 4.102472 8.320169 9.925603 5.627656 7.129277 46 H 2.456166 5.747261 7.888804 5.644795 4.820501 47 H 5.842588 9.707776 11.458113 3.488539 8.913218 48 H 4.847535 7.635210 9.765242 3.488561 7.219134 11 12 13 14 15 11 C 0.000000 12 C 2.545681 0.000000 13 C 2.526295 2.529151 0.000000 14 C 1.531738 3.905339 3.075152 0.000000 15 C 1.508259 2.909452 3.877592 2.488723 0.000000 16 C 3.150298 3.095338 1.391947 3.818662 4.482307 17 C 3.573404 3.637196 1.393820 3.638642 4.925909 18 C 3.677312 4.447500 5.913077 4.281676 2.220234 19 C 4.428747 4.394619 2.447021 4.838514 5.817744 20 C 4.743192 4.798096 2.435651 4.690849 6.173764 21 C 4.908805 2.534344 3.634435 6.131029 5.437102 22 C 3.915864 4.591321 6.199830 4.752879 2.436931 23 C 5.063114 5.076350 2.789099 5.180229 6.522417 24 C 4.944728 5.565120 7.049306 5.337760 3.586705 25 C 5.647758 3.482862 4.230574 6.577859 6.158287 26 C 6.169478 6.707290 8.342663 6.602235 4.727623 27 C 5.224440 5.801217 7.058284 5.391913 4.123076 28 C 7.360381 7.830047 9.444376 7.679162 5.974443 29 C 6.585162 7.066598 8.326618 6.662349 5.506889 30 C 7.542000 7.989891 9.440514 7.708135 6.303168 31 C 8.921024 9.314579 10.743287 9.019319 7.718508 32 H 1.092439 2.818191 2.632064 2.149127 2.107982 33 H 2.800622 1.090878 3.464904 4.150928 2.584227 34 H 2.763584 1.088427 2.829338 4.234776 3.124215 35 H 2.166121 4.184945 3.546009 1.089664 2.747323 36 H 2.173305 4.243514 2.706235 1.091575 3.444016 37 H 2.164023 4.701768 4.015473 1.092057 2.717053 38 H 3.226267 2.421528 2.732439 3.781750 3.762092 39 H 3.769773 3.874659 2.128788 3.657351 4.961802 40 H 5.135177 5.076603 3.422169 5.610761 6.452098 41 H 5.629628 5.706795 3.420861 5.400989 7.035467 42 H 5.100028 2.872174 3.948753 6.410308 5.617542 43 H 4.949698 5.471066 7.202041 5.791714 3.495945 44 H 6.495758 4.466429 5.026143 7.293362 6.997878 45 H 6.352797 6.889977 8.610548 6.900617 4.854689 46 H 4.573728 5.193698 6.211182 4.641345 3.716937 47 H 8.298171 8.735621 10.428516 8.649623 6.869484 48 H 7.048110 7.490846 8.572873 6.996116 6.137218 16 17 18 19 20 16 C 0.000000 17 C 2.366906 0.000000 18 C 6.635525 6.828720 0.000000 19 C 1.381780 2.781439 7.992488 0.000000 20 C 2.750850 1.389692 8.159582 2.421536 0.000000 21 C 3.770551 4.311579 6.817324 4.527921 4.993320 22 C 6.655305 7.304555 1.365202 8.002878 8.564841 23 C 2.360046 2.382018 8.644630 1.383891 1.382864 24 C 7.911141 7.809545 1.474493 9.261396 9.175927 25 C 4.891872 4.334084 7.260487 5.559542 5.060143 26 C 9.121495 9.165394 2.508654 10.484622 10.527548 27 C 8.106955 7.588390 2.483277 9.410373 8.960106 28 C 10.315330 10.158983 3.777489 11.671983 11.535162 29 C 9.426460 8.755980 3.761401 10.713374 10.118218 30 C 10.455523 9.979253 4.268880 11.779421 11.353162 31 C 11.804978 11.200674 5.702459 13.114944 12.565622 32 H 2.729742 3.852388 4.308329 3.955239 4.813357 33 H 4.129989 4.489639 3.627265 5.458380 5.741186 34 H 2.885635 4.120907 4.780899 4.156771 5.109390 35 H 4.551958 3.853007 4.097853 5.573322 5.002702 36 H 3.361513 3.016050 5.347727 4.144518 3.856225 37 H 4.532259 4.639143 4.297150 5.493833 5.581734 38 H 4.018300 2.897651 4.945029 5.073165 4.216875 39 H 3.347141 1.082491 6.631372 3.863881 2.145310 40 H 2.150119 3.863748 8.637150 1.082367 3.407047 41 H 3.833838 2.163782 8.934079 3.395328 1.083101 42 H 3.711104 4.810497 7.082665 4.396828 5.373126 43 H 7.574987 8.343823 2.209195 8.910938 9.590557 44 H 5.775768 4.881635 7.970987 6.339236 5.513385 45 H 9.244648 9.555661 2.738129 10.608509 10.890634 46 H 7.344142 6.628518 2.670668 8.604210 7.990019 47 H 11.246465 11.188692 4.651206 12.611104 12.563080 48 H 9.763926 8.836355 4.628267 10.997749 10.167157 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064789 8.843787 0.000000 24 C 7.802241 2.535992 9.801303 0.000000 25 C 2.091250 7.685083 5.607209 7.944882 0.000000 26 C 8.860717 3.022852 11.099303 1.399540 9.080793 27 C 7.936700 3.768116 9.760559 1.398757 7.720556 28 C 9.888675 4.404171 12.203761 2.419883 9.895864 29 C 9.067092 4.948841 10.994796 2.420109 8.659295 30 C 9.984918 5.207660 12.159765 2.794539 9.706733 31 C 11.210492 6.617576 13.435048 4.228136 10.781316 32 H 4.949342 4.215003 4.827107 5.691302 6.038670 33 H 3.193497 3.840130 6.118094 4.646272 3.874320 34 H 2.645580 4.612644 5.095252 6.041726 4.138875 35 H 6.410005 4.863102 5.732695 4.903145 6.530420 36 H 6.161573 5.777405 4.325849 6.400540 6.584950 37 H 7.010150 4.625245 5.933971 5.362691 7.595332 38 H 3.695425 5.686357 5.117766 5.629140 3.157129 39 H 4.696115 7.296712 3.367187 7.442496 4.277545 40 H 5.036515 8.496832 2.160049 9.970499 6.306280 41 H 5.777097 9.441154 2.140361 9.855014 5.525642 42 H 1.080579 6.939705 5.170025 8.183400 3.150170 43 H 7.619136 1.079313 9.814894 2.940427 8.493826 44 H 3.135821 8.508944 6.193699 8.515141 1.080719 45 H 9.031089 2.725883 11.340416 2.160181 9.479158 46 H 7.315739 4.032310 8.856797 2.142824 6.986973 47 H 10.750964 5.063620 13.193131 3.402070 10.820633 48 H 9.376276 5.889393 11.147964 3.402579 8.736711 26 27 28 29 30 26 C 0.000000 27 C 2.409329 0.000000 28 C 1.383309 2.783535 0.000000 29 C 2.783789 1.384228 2.421405 0.000000 30 C 2.406318 2.406079 1.398622 1.397547 0.000000 31 C 3.716905 3.717377 2.452544 2.452348 1.433596 32 H 6.806136 6.143114 8.073159 7.520618 8.388545 33 H 5.737138 4.932031 6.831313 6.168477 7.019873 34 H 7.075835 6.483931 8.289621 7.789139 8.607616 35 H 6.228292 4.705080 7.171076 5.890006 7.028776 36 H 7.682946 6.378114 8.743804 7.617267 8.718055 37 H 6.505500 5.571097 7.606755 6.821036 7.747158 38 H 6.959836 5.265303 7.809229 6.338633 7.541483 39 H 8.828316 7.042247 9.714192 8.117326 9.400681 40 H 11.134226 10.228503 12.370544 11.558856 12.568266 41 H 11.231759 9.510630 12.167581 10.591860 11.879319 42 H 9.171157 8.481419 10.279347 9.667214 10.507968 43 H 2.911870 4.308460 4.245210 5.306968 5.283354 44 H 9.651342 8.140374 10.355315 8.957622 10.039693 45 H 1.083690 3.397494 2.129128 3.867384 3.382431 46 H 3.386755 1.082527 3.865999 2.144546 3.390846 47 H 2.144413 3.867253 1.083726 3.403226 2.155410 48 H 3.867635 2.145866 3.403242 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793604 0.000000 33 H 8.339348 3.261685 0.000000 34 H 9.971694 2.607920 1.776996 0.000000 35 H 8.275536 3.056800 4.260222 4.741851 0.000000 36 H 10.002462 2.497701 4.720001 4.531782 1.773558 37 H 9.062227 2.474130 4.856485 4.875056 1.772132 38 H 8.709801 4.038313 2.607906 3.470401 3.482005 39 H 10.552865 4.316405 4.532598 4.583806 3.554104 40 H 13.930703 4.477535 6.132898 4.634439 6.440824 41 H 13.029269 5.793649 6.596475 6.109981 5.567909 42 H 11.779886 4.913412 3.572575 2.544437 6.844875 43 H 6.622358 5.148464 4.681906 5.396952 5.917473 44 H 11.016799 6.969704 4.771444 5.190998 7.127679 45 H 4.579728 6.834847 5.941163 7.096596 6.686487 46 H 4.594104 5.578124 4.441378 5.976035 3.856704 47 H 2.673826 8.949033 7.719856 9.129410 8.186895 48 H 2.673286 8.049722 6.654985 8.309727 6.110531 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983749 4.816396 0.000000 39 H 3.172054 4.713901 2.411624 0.000000 40 H 4.945697 6.135911 6.050714 4.946158 0.000000 41 H 4.526602 6.290910 4.766509 2.496808 4.293168 42 H 6.431123 7.187115 4.525693 5.368889 4.686325 43 H 6.811406 5.584022 6.681940 8.357038 9.336746 44 H 7.267882 8.342354 3.680381 4.659986 7.120928 45 H 7.986534 6.708216 7.486716 9.330548 11.168712 46 H 5.554974 4.968997 4.350145 6.025480 9.475600 47 H 9.725723 8.515352 8.840194 10.770726 13.271280 48 H 7.866960 7.239422 6.419412 8.091029 11.901721 41 42 43 44 45 41 H 0.000000 42 H 6.245820 0.000000 43 H 10.485752 7.604743 0.000000 44 H 5.789363 4.165968 9.320129 0.000000 45 H 11.665550 9.218028 2.251051 10.132349 0.000000 46 H 8.494216 7.927667 4.779868 7.380422 4.288991 47 H 13.217138 11.093066 4.694026 11.287912 2.451718 48 H 10.537419 10.067702 6.327532 8.914638 4.951208 46 47 48 46 H 0.000000 47 H 4.949722 0.000000 48 H 2.476912 4.298085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745621 0.0626630 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7727358360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1627 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3541 236. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000001474 -0.000002496 -0.000001045 2 9 0.000000559 -0.000002672 -0.000000232 3 9 -0.000001293 0.000001564 0.000000076 4 8 -0.000000827 0.000001449 0.000001253 5 7 0.000000027 0.000000167 0.000002575 6 7 -0.000001011 -0.000000145 -0.000002021 7 7 -0.000002355 0.000000875 0.000006451 8 7 -0.000001436 -0.000000563 0.000006032 9 7 -0.000000621 0.000002271 -0.000000568 10 6 -0.000000325 -0.000001179 0.000000402 11 6 0.000000245 -0.000000018 -0.000002961 12 6 0.000000309 -0.000002591 0.000001718 13 6 0.000000877 0.000000515 0.000001825 14 6 -0.000000576 0.000002573 -0.000001699 15 6 0.000000276 -0.000001659 -0.000003650 16 6 0.000001865 -0.000000112 -0.000001268 17 6 0.000000184 0.000002276 0.000001116 18 6 0.000002545 -0.000000445 -0.000000791 19 6 -0.000002111 -0.000000623 -0.000001608 20 6 -0.000000252 0.000002881 0.000000071 21 6 0.000001565 -0.000002280 0.000004561 22 6 -0.000000242 -0.000004208 -0.000003817 23 6 0.000000884 0.000000964 0.000002853 24 6 -0.000000887 -0.000000768 -0.000002250 25 6 0.000001999 0.000000328 0.000004381 26 6 -0.000000947 -0.000001631 -0.000002450 27 6 -0.000000131 0.000000286 0.000001546 28 6 0.000001008 -0.000000108 -0.000003716 29 6 -0.000000028 0.000002408 -0.000001794 30 6 -0.000000450 0.000000334 0.000000564 31 6 0.000000602 0.000002512 -0.000001939 32 1 0.000000042 -0.000001941 -0.000002246 33 1 0.000000329 -0.000001596 0.000001775 34 1 0.000000684 -0.000002557 0.000001482 35 1 -0.000000350 0.000002033 -0.000003106 36 1 -0.000000576 0.000001532 -0.000003354 37 1 0.000000448 0.000000523 -0.000004822 38 1 -0.000000550 0.000001610 0.000001909 39 1 -0.000001148 0.000003427 0.000000376 40 1 0.000000603 -0.000001442 -0.000000236 41 1 -0.000000438 0.000004129 0.000001250 42 1 0.000000749 -0.000003790 0.000004288 43 1 0.000000505 -0.000004456 -0.000002322 44 1 -0.000000796 0.000001743 0.000007255 45 1 0.000000712 -0.000003031 -0.000002469 46 1 -0.000000747 0.000002154 -0.000001181 47 1 0.000000130 -0.000001585 -0.000002260 48 1 -0.000000519 0.000003341 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007255 RMS 0.000002101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001915 RMS 0.000000453 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.72D-10 DEPred=-4.79D-10 R= 7.76D-01 Trust test= 7.76D-01 RLast= 2.91D-04 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00285 0.00333 0.00389 0.00490 Eigenvalues --- 0.00735 0.01011 0.01289 0.01419 0.01523 Eigenvalues --- 0.01735 0.01816 0.01900 0.02104 0.02119 Eigenvalues --- 0.02171 0.02174 0.02185 0.02209 0.02211 Eigenvalues --- 0.02219 0.02233 0.02236 0.02241 0.02266 Eigenvalues --- 0.02275 0.02302 0.02308 0.02314 0.02345 Eigenvalues --- 0.02488 0.02529 0.02574 0.02964 0.03895 Eigenvalues --- 0.04785 0.04931 0.05414 0.05577 0.05623 Eigenvalues --- 0.05684 0.05862 0.06544 0.06683 0.07093 Eigenvalues --- 0.07416 0.08222 0.08527 0.09418 0.12482 Eigenvalues --- 0.15089 0.15145 0.15853 0.15960 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16036 0.16080 0.16144 0.16484 0.17274 Eigenvalues --- 0.17956 0.19015 0.20077 0.21984 0.22242 Eigenvalues --- 0.22779 0.22840 0.23523 0.23830 0.24168 Eigenvalues --- 0.24287 0.24564 0.24737 0.24969 0.25020 Eigenvalues --- 0.25082 0.25608 0.25856 0.26320 0.27179 Eigenvalues --- 0.27626 0.28555 0.29077 0.29680 0.31450 Eigenvalues --- 0.32220 0.32631 0.33863 0.34579 0.34705 Eigenvalues --- 0.34733 0.34786 0.34957 0.35024 0.35205 Eigenvalues --- 0.35504 0.35528 0.35553 0.35585 0.35626 Eigenvalues --- 0.35713 0.35722 0.35928 0.36010 0.36209 Eigenvalues --- 0.36501 0.40575 0.42160 0.42293 0.42805 Eigenvalues --- 0.43347 0.44738 0.45285 0.45966 0.46838 Eigenvalues --- 0.47042 0.47155 0.47700 0.48005 0.48201 Eigenvalues --- 0.48620 0.49428 0.50046 0.51622 0.52080 Eigenvalues --- 0.53226 0.53801 0.56158 0.56817 0.61907 Eigenvalues --- 0.65108 0.67961 1.30335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.50777593D-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= 1.03978088D-03 Quartic linear search produced a step of -0.00171. Iteration 1 RMS(Cart)= 0.00003910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 -0.00000 0.00001 0.00001 3.30026 R2 3.24269 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44700 -0.00000 -0.00000 -0.00000 -0.00000 2.44700 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 0.00000 -0.00001 -0.00001 2.90056 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61118 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78639 -0.00000 0.00000 -0.00000 -0.00000 2.78639 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61323 0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70910 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79641 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79432 A9 1.87244 -0.00000 -0.00000 0.00000 0.00000 1.87244 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91025 A14 1.92614 0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94374 0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91810 0.00000 0.00000 -0.00000 -0.00000 1.91810 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87126 0.00000 -0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89866 A25 1.94260 0.00000 -0.00000 0.00001 0.00001 1.94261 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 -0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A38 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 -0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 -0.00000 0.00000 0.00000 2.13099 A43 2.05969 0.00000 -0.00000 0.00001 0.00001 2.05970 A44 2.09248 -0.00000 0.00000 -0.00001 -0.00001 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 -0.00000 -0.00000 2.07565 A47 2.20741 0.00000 -0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 0.00000 0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A51 2.06718 0.00000 -0.00000 0.00000 0.00000 2.06718 A52 2.12241 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00001 -0.00001 2.14377 A56 2.21167 0.00000 -0.00000 0.00000 0.00000 2.21167 A57 1.92326 0.00000 -0.00000 0.00000 0.00000 1.92327 A58 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 0.00000 -0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 -0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13180 A63 2.12172 0.00000 -0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A66 1.99904 -0.00000 -0.00000 0.00000 0.00000 1.99904 A67 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10880 0.00000 -0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 -0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 0.00000 -0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 -0.00000 0.00000 0.00000 2.09418 A82 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A83 2.09502 0.00000 -0.00000 0.00000 0.00000 2.09502 A84 3.14151 -0.00000 0.00000 -0.00001 -0.00001 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00662 -0.00000 -0.00000 -0.00002 -0.00002 0.00660 D2 3.12056 -0.00000 -0.00000 -0.00002 -0.00002 3.12054 D3 -0.00441 0.00000 0.00000 0.00003 0.00003 -0.00439 D4 3.13182 0.00000 -0.00000 0.00001 0.00001 3.13183 D5 -2.81661 -0.00000 0.00000 -0.00002 -0.00002 -2.81663 D6 -0.73524 -0.00000 0.00000 -0.00002 -0.00002 -0.73526 D7 1.38510 -0.00000 0.00000 -0.00002 -0.00002 1.38508 D8 3.11693 0.00000 0.00000 -0.00001 -0.00001 3.11692 D9 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 -0.00000 -0.00000 -0.00000 -0.00000 -0.97697 D11 1.11344 0.00000 0.00000 -0.00001 -0.00001 1.11343 D12 -3.11121 -0.00000 -0.00000 -0.00001 -0.00001 -3.11122 D13 2.13490 -0.00000 0.00000 -0.00001 -0.00001 2.13489 D14 -2.05788 0.00000 0.00000 -0.00001 -0.00001 -2.05789 D15 0.00066 -0.00000 0.00000 -0.00001 -0.00001 0.00065 D16 -0.00379 0.00000 -0.00000 0.00001 0.00001 -0.00379 D17 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D18 -3.11823 0.00000 -0.00000 0.00001 0.00001 -3.11822 D19 0.02878 -0.00000 -0.00000 0.00000 0.00000 0.02878 D20 -0.00684 0.00000 0.00000 0.00002 0.00002 -0.00683 D21 -3.11929 0.00000 0.00000 0.00001 0.00001 -3.11928 D22 0.00337 0.00000 -0.00000 0.00000 0.00000 0.00338 D23 -3.13396 -0.00000 -0.00000 -0.00001 -0.00001 -3.13397 D24 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D25 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D27 -3.14095 -0.00000 -0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00001 0.00001 -0.00712 D29 3.13767 0.00000 -0.00000 0.00000 0.00000 3.13767 D30 -0.91607 0.00000 0.00000 -0.00001 -0.00001 -0.91608 D31 1.25363 0.00000 0.00000 -0.00001 -0.00001 1.25362 D32 -2.98163 0.00000 0.00000 -0.00000 -0.00000 -2.98163 D33 -2.98548 -0.00000 0.00000 -0.00000 -0.00000 -2.98549 D34 -0.81578 0.00000 0.00000 -0.00000 -0.00000 -0.81579 D35 1.23214 0.00000 0.00000 -0.00000 -0.00000 1.23214 D36 1.17732 -0.00000 0.00000 -0.00001 -0.00001 1.17731 D37 -2.93616 -0.00000 0.00000 -0.00001 -0.00001 -2.93617 D38 -0.88824 -0.00000 0.00000 -0.00001 -0.00001 -0.88825 D39 1.16604 -0.00000 -0.00000 0.00000 0.00000 1.16604 D40 -0.92014 -0.00000 -0.00000 0.00001 0.00001 -0.92014 D41 -3.02203 -0.00000 -0.00000 0.00001 0.00001 -3.02202 D42 -3.06685 -0.00000 -0.00000 0.00000 0.00000 -3.06685 D43 1.13015 -0.00000 -0.00000 0.00001 0.00001 1.13016 D44 -0.97173 0.00000 -0.00000 0.00001 0.00001 -0.97172 D45 -0.95596 0.00000 -0.00000 0.00001 0.00001 -0.95595 D46 -3.04214 0.00000 -0.00000 0.00001 0.00001 -3.04213 D47 1.13916 0.00000 -0.00000 0.00001 0.00001 1.13917 D48 -3.09707 -0.00000 -0.00000 0.00000 0.00000 -3.09707 D49 0.04883 -0.00000 -0.00000 0.00001 0.00001 0.04884 D50 1.12766 0.00000 -0.00000 0.00000 0.00000 1.12767 D51 -2.00962 0.00000 -0.00000 0.00001 0.00001 -2.00961 D52 -0.99022 -0.00000 -0.00000 -0.00000 -0.00000 -0.99022 D53 2.15569 -0.00000 -0.00000 0.00001 0.00001 2.15569 D54 1.12586 -0.00000 0.00000 -0.00003 -0.00003 1.12583 D55 -0.97753 -0.00000 0.00000 -0.00003 -0.00003 -0.97756 D56 -3.06608 -0.00000 0.00000 -0.00003 -0.00003 -3.06612 D57 -1.07456 0.00000 0.00000 -0.00003 -0.00003 -1.07459 D58 3.10523 -0.00000 0.00000 -0.00003 -0.00003 3.10520 D59 1.01668 -0.00000 0.00000 -0.00003 -0.00003 1.01664 D60 -3.11866 -0.00000 0.00000 -0.00003 -0.00003 -3.11869 D61 1.06113 -0.00000 0.00000 -0.00003 -0.00003 1.06110 D62 -1.02742 -0.00000 0.00000 -0.00003 -0.00003 -1.02745 D63 1.94316 -0.00000 0.00000 -0.00003 -0.00003 1.94313 D64 -1.22955 0.00000 0.00000 -0.00002 -0.00002 -1.22957 D65 -2.15638 -0.00000 0.00000 -0.00003 -0.00003 -2.15642 D66 0.95409 0.00000 0.00000 -0.00002 -0.00002 0.95407 D67 -0.09498 -0.00000 0.00000 -0.00003 -0.00003 -0.09501 D68 3.01549 -0.00000 0.00000 -0.00002 -0.00002 3.01547 D69 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 -0.00000 0.00001 0.00001 -3.14152 D71 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 -0.00001 -0.00001 3.14103 D74 0.00760 -0.00000 0.00000 -0.00001 -0.00001 0.00759 D75 0.00350 0.00000 -0.00000 0.00000 0.00000 0.00350 D76 -3.12995 0.00000 -0.00000 0.00000 0.00000 -3.12995 D77 -3.13901 0.00000 -0.00000 0.00000 0.00000 -3.13901 D78 0.00272 0.00000 -0.00000 0.00000 0.00000 0.00273 D79 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00161 D80 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 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0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13612 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 -0.00000 0.00000 0.00000 0.00000 0.01244 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12975 -0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 -0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 -0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 0.00000 0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00274 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.461593D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737098 2.564736 2 9 0 -3.544770 -1.107331 1.738473 3 9 0 -7.011351 -1.099627 -1.401386 4 8 0 -0.866046 0.263460 -1.274712 5 7 0 -2.120235 2.042333 0.700303 6 7 0 1.542515 -1.025593 0.240077 7 7 0 -1.828631 2.733617 -0.426365 8 7 0 -3.467560 3.764089 0.718009 9 7 0 8.636012 0.981214 -1.648090 10 6 0 -1.556165 -0.220566 -0.145411 11 6 0 -0.890710 -1.571316 0.260470 12 6 0 -1.423939 0.804108 1.004466 13 6 0 -3.034906 -0.459613 -0.480259 14 6 0 -0.808307 -2.532580 -0.929235 15 6 0 0.475825 -1.395623 0.874114 16 6 0 -3.959172 -0.888777 0.467931 17 6 0 -3.520975 -0.258260 -1.770968 18 6 0 2.648805 -0.981813 1.064801 19 6 0 -5.295037 -1.111703 0.193910 20 6 0 -4.854982 -0.468497 -2.098790 21 6 0 -3.099341 2.671323 1.364237 22 6 0 2.405623 -1.334708 2.360989 23 6 0 -5.718582 -0.891582 -1.105054 24 6 0 3.945429 -0.568348 0.497405 25 6 0 -2.664407 3.753301 -0.371700 26 6 0 5.125022 -0.624129 1.248511 27 6 0 4.006308 -0.107585 -0.821879 28 6 0 6.332199 -0.226239 0.702658 29 6 0 5.208889 0.291935 -1.378897 30 6 0 6.379031 0.235020 -0.616882 31 6 0 7.627740 0.647684 -1.187527 32 1 0 -1.534400 -2.011840 1.025339 33 1 0 -0.367333 1.031236 1.152829 34 1 0 -1.840842 0.414396 1.931283 35 1 0 -0.152119 -2.126652 -1.698656 36 1 0 -1.796702 -2.698746 -1.361669 37 1 0 -0.410351 -3.496137 -0.604000 38 1 0 -1.061905 1.216670 -1.354039 39 1 0 -2.822833 0.065014 -2.532465 40 1 0 -5.975420 -1.444135 0.967269 41 1 0 -5.224042 -0.310168 -3.104689 42 1 0 -3.501591 2.306782 2.298557 43 1 0 3.091899 -1.375327 3.193030 44 1 0 -2.689555 4.510770 -1.142130 45 1 0 5.107748 -0.987432 2.269342 46 1 0 3.094563 -0.065930 -1.403987 47 1 0 7.240186 -0.273890 1.292361 48 1 0 5.246007 0.649113 -2.401531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739288 4.677174 0.000000 4 O 4.621171 4.258393 6.295937 0.000000 5 N 5.098872 3.609360 6.181588 2.939058 0.000000 6 N 2.557019 5.303992 8.710252 3.123685 4.799970 7 N 5.965178 4.731230 6.519587 2.783512 1.353620 8 N 7.173655 4.977754 6.380127 4.795124 2.186330 9 N 9.344849 12.814143 15.787042 9.536440 11.060640 10 C 3.868229 2.879222 5.666505 1.409207 2.480750 11 C 2.833562 3.073078 6.359756 2.392445 3.842349 12 C 3.690286 2.947929 6.374284 2.407944 1.452772 13 C 5.022900 2.366911 4.131611 2.420319 2.913775 14 C 3.907552 4.078753 6.383889 2.817894 5.030544 15 C 1.746420 4.122549 7.830920 3.028304 4.311529 16 C 5.224233 1.354168 3.585331 3.732544 3.468011 17 C 6.263112 3.610770 3.609323 2.750838 3.655405 18 C 2.534895 6.231369 9.970685 4.402068 5.658803 19 C 6.523380 2.334337 2.343256 4.864553 4.503748 20 C 7.400927 4.104795 2.352578 4.138414 4.649519 21 C 5.974349 3.823177 6.096930 4.213010 1.339807 22 C 1.715954 5.987187 10.143477 5.145511 5.886058 23 C 7.484978 3.585757 1.342515 4.990993 4.981493 24 C 3.981276 7.611428 11.132775 5.194477 6.606747 25 C 7.101082 5.371555 6.595990 4.028464 2.091106 26 C 4.702330 8.697059 12.431396 6.561049 7.739787 27 C 4.972723 8.035775 11.077400 4.907400 6.668862 28 C 6.075434 9.970143 13.536621 7.480944 8.751575 29 C 6.288947 9.396941 12.299237 6.075896 7.816843 30 C 6.760019 10.287441 13.479579 7.274936 8.788566 31 C 8.189620 11.681889 14.744552 8.502919 10.026563 32 H 2.768346 2.316956 6.059547 3.303622 4.109157 33 H 3.302364 3.874603 7.430179 2.594445 2.073587 34 H 3.426760 2.292640 6.335070 3.354312 2.059988 35 H 4.375167 4.935884 6.942061 2.530229 5.197011 36 H 4.777776 3.898618 5.454477 3.106179 5.180177 37 H 3.805461 4.584556 7.067693 3.846048 5.941343 38 H 5.231115 4.596653 6.384620 0.976351 2.453997 39 H 6.480297 4.487370 4.492150 2.334596 3.854118 40 H 6.918749 2.572207 2.608135 5.835071 5.204727 41 H 8.358694 5.187643 2.592095 4.761302 5.444800 42 H 5.873661 3.460018 6.132831 4.887689 2.128966 43 H 2.451549 6.799480 11.102266 6.189642 6.712707 44 H 8.037866 6.371210 7.086726 4.624111 3.132389 45 H 4.431610 8.669617 12.663309 7.057710 7.992815 46 H 4.903112 7.418915 10.158643 3.976384 6.005574 47 H 6.773650 10.826307 14.527368 8.519953 9.660895 48 H 7.111387 9.874335 12.421803 6.227009 8.113196 6 7 8 9 10 6 N 0.000000 7 N 5.093175 0.000000 8 N 6.947685 2.248900 0.000000 9 N 7.609872 10.680462 12.642756 0.000000 10 C 3.224668 2.979995 4.502932 10.372212 0.000000 11 C 2.493754 4.459135 5.942730 10.045717 1.559518 12 C 3.568185 2.435992 3.608314 10.405289 1.545851 13 C 4.668190 3.413901 4.411654 11.817366 1.534908 14 C 3.027319 5.387650 7.030866 10.102408 2.553249 15 C 1.294894 4.904323 6.495944 8.865637 2.559135 16 C 5.508103 4.296593 4.685444 12.907868 2.568490 17 C 5.502002 3.690978 4.730449 12.220626 2.550360 18 C 1.380566 6.006282 7.749436 6.860022 4.441383 19 C 6.838249 5.214134 5.233326 14.207300 3.858552 20 C 6.834370 4.712679 5.270111 13.576144 3.841790 21 C 6.039681 2.196551 1.321868 12.233114 3.608801 22 C 2.310579 6.499963 7.949302 7.762342 4.818622 23 C 7.385856 5.360449 5.483241 14.486428 4.323991 24 C 2.459530 6.715362 8.589009 5.385709 5.549928 25 C 6.396116 1.319570 1.353749 11.705260 4.131710 26 C 3.743324 7.901453 9.662834 4.826435 6.836969 27 C 2.835625 6.501952 8.556858 4.827242 5.604595 28 C 4.877911 8.754118 10.581031 3.505926 7.933822 29 C 4.218917 7.509715 9.577768 3.506100 6.895659 30 C 5.071037 8.581667 10.544744 2.591169 7.962235 31 C 6.470539 9.713569 11.681127 1.157572 9.283532 32 H 3.325165 4.971255 6.098599 10.933566 2.140045 33 H 2.951471 2.743600 4.155594 9.429097 2.160035 34 H 4.047326 3.307180 3.916464 11.085921 2.190177 35 H 2.800500 5.296379 7.178666 9.321621 2.831445 36 H 4.063914 5.512385 6.991785 11.066420 2.771014 37 H 3.260328 6.391628 7.987810 10.147584 3.500366 38 H 3.788397 1.936383 4.070615 9.705230 1.941834 39 H 5.285137 3.541968 4.966327 11.529382 2.717357 40 H 7.564610 6.049106 5.785939 15.040490 4.718579 41 H 7.581925 5.288371 5.856434 13.996086 4.713669 42 H 6.386318 3.225862 2.150125 12.831779 4.018102 43 H 3.353033 7.361729 8.692861 7.728319 5.838078 44 H 7.104381 2.100425 2.150102 11.873594 4.966242 45 H 4.102470 8.320240 9.925699 5.627654 7.129295 46 H 2.456167 5.747264 7.888813 5.644799 4.820497 47 H 5.842586 9.707860 11.458228 3.488534 8.913238 48 H 4.847535 7.635243 9.765288 3.488566 7.219139 11 12 13 14 15 11 C 0.000000 12 C 2.545683 0.000000 13 C 2.526290 2.529152 0.000000 14 C 1.531736 3.905340 3.075145 0.000000 15 C 1.508258 2.909452 3.877586 2.488721 0.000000 16 C 3.150295 3.095341 1.391946 3.818653 4.482307 17 C 3.573395 3.637199 1.393821 3.638628 4.925897 18 C 3.677312 4.447516 5.913076 4.281667 2.220235 19 C 4.428744 4.394625 2.447022 4.838501 5.817743 20 C 4.743181 4.798101 2.435651 4.690829 6.173752 21 C 4.908802 2.534343 3.634429 6.131023 5.437102 22 C 3.915862 4.591322 6.199826 4.752874 2.436930 23 C 5.063106 5.076356 2.789101 5.180211 6.522411 24 C 4.944726 5.565147 7.049307 5.337744 3.586704 25 C 5.647759 3.482863 4.230567 6.577861 6.158290 26 C 6.169475 6.707333 8.342670 6.602208 4.727622 27 C 5.224440 5.801233 7.058281 5.391905 4.123075 28 C 7.360378 7.830094 9.444385 7.679134 5.974443 29 C 6.585160 7.066623 8.326616 6.662337 5.506888 30 C 7.541998 7.989930 9.440519 7.708112 6.303167 31 C 8.921022 9.314623 10.743293 9.019294 7.718507 32 H 1.092439 2.818190 2.632062 2.149125 2.107984 33 H 2.800625 1.090878 3.464902 4.150931 2.584230 34 H 2.763588 1.088427 2.829349 4.234779 3.124215 35 H 2.166123 4.184943 3.545980 1.089664 2.747337 36 H 2.173305 4.243528 2.706243 1.091575 3.444014 37 H 2.164022 4.701768 4.015480 1.092057 2.717036 38 H 3.226268 2.421533 2.732425 3.781751 3.762094 39 H 3.769769 3.874667 2.128793 3.657343 4.961792 40 H 5.135174 5.076608 3.422169 5.610748 6.452099 41 H 5.629614 5.706798 3.420860 5.400966 7.035451 42 H 5.100013 2.872166 3.948741 6.410291 5.617533 43 H 4.949696 5.471064 7.202036 5.791710 3.495944 44 H 6.495760 4.466431 5.026136 7.293367 6.997882 45 H 6.352793 6.890027 8.610558 6.900585 4.854688 46 H 4.573729 5.193695 6.211171 4.641351 3.716936 47 H 8.298167 8.735676 10.428528 8.649589 6.869483 48 H 7.048109 7.490863 8.572869 6.996109 6.137217 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635531 6.828711 0.000000 19 C 1.381780 2.781439 7.992493 0.000000 20 C 2.750848 1.389691 8.159572 2.421535 0.000000 21 C 3.770542 4.311583 6.817348 4.527917 4.993325 22 C 6.655310 7.304545 1.365202 8.002883 8.564831 23 C 2.360045 2.382019 8.644627 1.383890 1.382865 24 C 7.911148 7.809536 1.474492 9.261401 9.175915 25 C 4.891859 4.334084 7.260514 5.559531 5.060142 26 C 9.121509 9.165390 2.508653 10.484633 10.527541 27 C 8.106957 7.588377 2.483274 9.410372 8.960090 28 C 10.315346 10.158980 3.777490 11.671995 11.535155 29 C 9.426463 8.755967 3.761400 10.713374 10.118202 30 C 10.455534 9.979246 4.268879 11.779427 11.353151 31 C 11.804990 11.200668 5.702459 13.114952 12.565611 32 H 2.729742 3.852382 4.308331 3.955238 4.813351 33 H 4.129993 4.489637 3.627286 5.458386 5.741185 34 H 2.885652 4.120919 4.780912 4.156790 5.109405 35 H 4.551932 3.852961 4.097868 5.573287 5.002650 36 H 3.361503 3.016059 5.347724 4.144499 3.856220 37 H 4.532272 4.639142 4.297110 5.493845 5.581733 38 H 4.018288 2.897632 4.945046 5.073151 4.216855 39 H 3.347142 1.082491 6.631363 3.863881 2.145306 40 H 2.150120 3.863747 8.637158 1.082367 3.407047 41 H 3.833836 2.163780 8.934062 3.395328 1.083101 42 H 3.711087 4.810494 7.082681 4.396820 5.373127 43 H 7.574992 8.343813 2.209195 8.910943 9.590548 44 H 5.775754 4.881634 7.971016 6.339222 5.513381 45 H 9.244666 9.555661 2.738129 10.608524 10.890631 46 H 7.344136 6.628499 2.670666 8.604202 7.989998 47 H 11.246484 11.188691 4.651206 12.611119 12.563075 48 H 9.763926 8.836340 4.628265 10.997745 10.167137 21 22 23 24 25 21 C 0.000000 22 C 6.880874 0.000000 23 C 5.064792 8.843785 0.000000 24 C 7.802284 2.535992 9.801299 0.000000 25 C 2.091249 7.685092 5.607204 7.944931 0.000000 26 C 8.860787 3.022856 11.099304 1.399540 9.080870 27 C 7.936730 3.768112 9.760550 1.398756 7.720592 28 C 9.888755 4.404175 12.203762 2.419884 9.895954 29 C 9.067136 4.948840 10.994787 2.420109 8.659348 30 C 9.984986 5.207661 12.159761 2.794540 9.706812 31 C 11.210569 6.617579 13.435045 4.228137 10.781406 32 H 4.949333 4.215004 4.827104 5.691301 6.038666 33 H 3.193500 3.840134 6.118098 4.646307 3.874322 34 H 2.645577 4.612643 5.095272 6.041748 4.138874 35 H 6.409991 4.863120 5.732650 4.903151 6.530410 36 H 6.161580 5.777397 4.325833 6.400533 6.584973 37 H 7.010148 4.625219 5.933977 5.362635 7.595333 38 H 3.695427 5.686362 5.117749 5.629167 3.157135 39 H 4.696125 7.296702 3.367186 7.442488 4.277554 40 H 5.036507 8.496841 2.160048 9.970507 6.306265 41 H 5.777105 9.441139 2.140362 9.854995 5.525644 42 H 1.080579 6.939706 5.170024 8.183436 3.150170 43 H 7.619141 1.079313 9.814892 2.940428 8.493832 44 H 3.135819 8.508954 6.193689 8.515194 1.080719 45 H 9.031168 2.725890 11.340421 2.160180 9.479243 46 H 7.315740 4.032304 8.856782 2.142823 6.986979 47 H 10.751058 5.063625 13.193135 3.402070 10.820736 48 H 9.376309 5.889391 11.147951 3.402579 8.736753 26 27 28 29 30 26 C 0.000000 27 C 2.409326 0.000000 28 C 1.383310 2.783533 0.000000 29 C 2.783789 1.384228 2.421405 0.000000 30 C 2.406319 2.406079 1.398621 1.397547 0.000000 31 C 3.716906 3.717378 2.452544 2.452349 1.433597 32 H 6.806134 6.143114 8.073157 7.520617 8.388544 33 H 5.737191 4.932051 6.831371 6.168506 7.019920 34 H 7.075873 6.483944 8.289663 7.789159 8.607650 35 H 6.228289 4.705091 7.171070 5.890010 7.028773 36 H 7.682925 6.378120 8.743784 7.617269 8.718045 37 H 6.505427 5.571053 7.606679 6.820984 7.747090 38 H 6.959876 5.265323 7.809274 6.338660 7.541523 39 H 8.828312 7.042234 9.714188 8.117313 9.400673 40 H 11.134241 10.228505 12.370560 11.558858 12.568276 41 H 11.231743 9.510606 12.167565 10.591834 11.879298 42 H 9.171220 8.481441 10.279421 9.667251 10.508029 43 H 2.911879 4.308457 4.245220 5.306969 5.283359 44 H 9.651424 8.140415 10.355411 8.957682 10.039781 45 H 1.083690 3.397491 2.129130 3.867384 3.382431 46 H 3.386754 1.082527 3.865998 2.144545 3.390846 47 H 2.144413 3.867251 1.083725 3.403225 2.155408 48 H 3.867634 2.145867 3.403240 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339399 3.261688 0.000000 34 H 9.971732 2.607923 1.776995 0.000000 35 H 8.275530 3.056800 4.260227 4.741852 0.000000 36 H 10.002451 2.497689 4.720017 4.531792 1.773557 37 H 9.062155 2.474140 4.856480 4.875062 1.772129 38 H 8.709845 4.038312 2.607911 3.470407 3.481992 39 H 10.552858 4.316404 4.532599 4.583821 3.554061 40 H 13.930714 4.477534 6.132905 4.634457 6.440793 41 H 13.029247 5.793641 6.596472 6.109996 5.567849 42 H 11.779957 4.913391 3.572573 2.544425 6.844853 43 H 6.622364 5.148464 4.681907 5.396948 5.917493 44 H 11.016900 6.969702 4.771447 5.190998 7.127670 45 H 4.579728 6.834844 5.941224 7.096640 6.686481 46 H 4.594104 5.578126 4.441374 5.976032 3.856727 47 H 2.673826 8.949030 7.719920 9.129459 8.186884 48 H 2.673286 8.049722 6.655004 8.309741 6.110537 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983775 4.816391 0.000000 39 H 3.172078 4.713898 2.411610 0.000000 40 H 4.945673 6.135926 6.050700 4.946158 0.000000 41 H 4.526597 6.290903 4.766487 2.496800 4.293168 42 H 6.431113 7.187104 4.525690 5.368893 4.686313 43 H 6.811398 5.583997 6.681943 8.357028 9.336756 44 H 7.267910 8.342357 3.680387 4.659994 7.120910 45 H 7.986505 6.708138 7.486760 9.330547 11.168732 46 H 5.554996 4.968976 4.350147 6.025460 9.475594 47 H 9.725695 8.515267 8.840244 10.770724 13.271299 48 H 7.866971 7.239378 6.419433 8.091013 11.901719 41 42 43 44 45 41 H 0.000000 42 H 6.245826 0.000000 43 H 10.485738 7.604743 0.000000 44 H 5.789362 4.165968 9.320137 0.000000 45 H 11.665538 9.218102 2.251068 10.132438 0.000000 46 H 8.494188 7.927663 4.779863 7.380432 4.288989 47 H 13.217123 11.093154 4.694038 11.288024 2.451719 48 H 10.537390 10.067729 6.327531 8.914687 4.951207 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476912 4.298084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626627 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7727343384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3512 3278. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000950 -0.000004849 -0.000002975 2 9 0.000000411 -0.000002535 -0.000000433 3 9 -0.000001321 0.000001589 0.000000141 4 8 -0.000000076 0.000001800 0.000000531 5 7 -0.000000163 -0.000000124 0.000004226 6 7 -0.000000554 -0.000000888 -0.000001253 7 7 -0.000001290 0.000000831 0.000004848 8 7 0.000001091 -0.000001035 0.000006190 9 7 -0.000001321 0.000002189 -0.000000525 10 6 -0.000000391 -0.000000755 0.000000992 11 6 0.000000256 0.000000366 -0.000002208 12 6 0.000000563 -0.000001769 0.000001125 13 6 -0.000000275 0.000000563 0.000000212 14 6 -0.000000288 0.000001641 -0.000002719 15 6 0.000000612 -0.000000206 -0.000002160 16 6 0.000001292 -0.000000558 0.000000054 17 6 -0.000000308 0.000002391 0.000000838 18 6 0.000001306 -0.000002121 -0.000001842 19 6 -0.000001502 -0.000000516 -0.000001118 20 6 -0.000000790 0.000002663 0.000000550 21 6 0.000000288 -0.000003463 0.000004347 22 6 0.000000254 -0.000002005 -0.000002300 23 6 0.000001345 0.000001304 0.000001697 24 6 -0.000000042 -0.000000813 -0.000001895 25 6 0.000000096 0.000000762 0.000004676 26 6 0.000000223 -0.000001324 -0.000002576 27 6 -0.000000315 0.000001034 -0.000000471 28 6 -0.000000274 -0.000000721 -0.000002466 29 6 -0.000000214 0.000002012 -0.000000713 30 6 -0.000000336 0.000000763 -0.000000780 31 6 0.000001084 0.000002457 -0.000001618 32 1 0.000000456 -0.000001901 -0.000002113 33 1 0.000000247 -0.000001522 0.000001726 34 1 0.000000335 -0.000002841 0.000001363 35 1 -0.000000436 0.000002235 -0.000002762 36 1 -0.000000486 0.000001742 -0.000003188 37 1 0.000000102 0.000000670 -0.000004721 38 1 -0.000000288 0.000001913 0.000002092 39 1 -0.000000802 0.000003324 0.000000866 40 1 0.000000595 -0.000001531 -0.000000109 41 1 -0.000000680 0.000004101 0.000001171 42 1 0.000000425 -0.000003267 0.000004437 43 1 0.000000878 -0.000004118 -0.000002467 44 1 -0.000000621 0.000001693 0.000007111 45 1 0.000000659 -0.000003047 -0.000002316 46 1 -0.000000435 0.000002013 -0.000000993 47 1 0.000000393 -0.000001579 -0.000002082 48 1 -0.000000648 0.000003434 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007111 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001037 RMS 0.000000263 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -7.64D-11 DEPred=-1.46D-10 R= 5.23D-01 Trust test= 5.23D-01 RLast= 1.67D-04 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00111 0.00273 0.00296 0.00362 0.00501 Eigenvalues --- 0.00728 0.01014 0.01287 0.01424 0.01531 Eigenvalues --- 0.01793 0.01818 0.01925 0.02103 0.02119 Eigenvalues --- 0.02172 0.02178 0.02192 0.02209 0.02211 Eigenvalues --- 0.02219 0.02233 0.02238 0.02241 0.02266 Eigenvalues --- 0.02275 0.02303 0.02310 0.02323 0.02480 Eigenvalues --- 0.02528 0.02552 0.02966 0.03848 0.03983 Eigenvalues --- 0.04803 0.04940 0.05448 0.05581 0.05663 Eigenvalues --- 0.05683 0.05894 0.06558 0.06696 0.07121 Eigenvalues --- 0.07496 0.08227 0.08617 0.09380 0.12414 Eigenvalues --- 0.14336 0.15208 0.15885 0.15960 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16054 0.16074 0.16115 0.16519 0.17209 Eigenvalues --- 0.17956 0.19043 0.20363 0.21809 0.22123 Eigenvalues --- 0.22625 0.22826 0.23451 0.23771 0.24127 Eigenvalues --- 0.24222 0.24558 0.24738 0.24930 0.25012 Eigenvalues --- 0.25170 0.25565 0.25841 0.26300 0.27262 Eigenvalues --- 0.27556 0.28512 0.29291 0.29585 0.31528 Eigenvalues --- 0.32111 0.32631 0.34061 0.34574 0.34701 Eigenvalues --- 0.34749 0.34780 0.34995 0.35120 0.35143 Eigenvalues --- 0.35508 0.35530 0.35551 0.35620 0.35644 Eigenvalues --- 0.35712 0.35724 0.35822 0.36005 0.36190 Eigenvalues --- 0.36619 0.40534 0.42139 0.42226 0.42825 Eigenvalues --- 0.43387 0.44550 0.45417 0.45944 0.46631 Eigenvalues --- 0.47035 0.47123 0.47686 0.47922 0.48169 Eigenvalues --- 0.48612 0.49503 0.49714 0.50434 0.52200 Eigenvalues --- 0.52885 0.53877 0.55931 0.56275 0.61843 Eigenvalues --- 0.65063 0.67914 1.30750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.93252809D-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= 1.10684824D-03 Quartic linear search produced a step of -0.32114. Iteration 1 RMS(Cart)= 0.00006873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44700 -0.00000 0.00000 -0.00000 -0.00000 2.44700 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85019 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78639 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03960 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90724 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79641 0.00000 -0.00000 0.00000 0.00000 1.79642 A8 1.79432 0.00000 0.00000 -0.00000 -0.00000 1.79432 A9 1.87244 -0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.91025 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91810 0.00000 0.00000 0.00000 0.00000 1.91810 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89866 0.00000 0.00000 -0.00000 -0.00000 1.89866 A25 1.94261 -0.00000 -0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 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0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00001 -0.00000 2.10962 A59 2.25028 0.00000 -0.00000 0.00000 0.00000 2.25029 A60 2.06832 0.00000 -0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13180 0.00000 0.00000 -0.00000 -0.00000 2.13180 A63 2.12172 0.00000 -0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99904 -0.00000 -0.00000 -0.00000 -0.00000 1.99903 A67 2.12564 0.00000 -0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 -0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 -0.00000 0.00000 0.00000 2.09021 A76 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-7.884289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737098 2.564728 2 9 0 -3.544781 -1.107359 1.738457 3 9 0 -7.011338 -1.099625 -1.401429 4 8 0 -0.866044 0.263493 -1.274686 5 7 0 -2.120255 2.042330 0.700342 6 7 0 1.542521 -1.025595 0.240069 7 7 0 -1.828656 2.733627 -0.426318 8 7 0 -3.467587 3.764080 0.718069 9 7 0 8.636027 0.981156 -1.648120 10 6 0 -1.556167 -0.220555 -0.145398 11 6 0 -0.890706 -1.571307 0.260463 12 6 0 -1.423953 0.804104 1.004494 13 6 0 -3.034903 -0.459604 -0.480260 14 6 0 -0.808304 -2.532554 -0.929254 15 6 0 0.475829 -1.395619 0.874106 16 6 0 -3.959174 -0.888787 0.467915 17 6 0 -3.520962 -0.258235 -1.770970 18 6 0 2.648810 -0.981809 1.064796 19 6 0 -5.295036 -1.111716 0.193880 20 6 0 -4.854965 -0.468474 -2.098805 21 6 0 -3.099365 2.671305 1.364282 22 6 0 2.405622 -1.334691 2.360986 23 6 0 -5.718572 -0.891578 -1.105083 24 6 0 3.945435 -0.568352 0.497399 25 6 0 -2.664436 3.753308 -0.371642 26 6 0 5.125010 -0.624018 1.248542 27 6 0 4.006336 -0.107713 -0.821927 28 6 0 6.332188 -0.226141 0.702683 29 6 0 5.208919 0.291793 -1.378952 30 6 0 6.379042 0.234990 -0.616901 31 6 0 7.627753 0.647640 -1.187553 32 1 0 -1.534393 -2.011845 1.025327 33 1 0 -0.367349 1.031237 1.152864 34 1 0 -1.840857 0.414379 1.931304 35 1 0 -0.152128 -2.126611 -1.698678 36 1 0 -1.796702 -2.698727 -1.361681 37 1 0 -0.410333 -3.496111 -0.604037 38 1 0 -1.061913 1.216700 -1.354003 39 1 0 -2.822818 0.065054 -2.532459 40 1 0 -5.975423 -1.444162 0.967230 41 1 0 -5.224017 -0.310132 -3.104706 42 1 0 -3.501612 2.306749 2.298598 43 1 0 3.091893 -1.375307 3.193030 44 1 0 -2.689587 4.510787 -1.142061 45 1 0 5.107721 -0.987214 2.269411 46 1 0 3.094605 -0.066144 -1.404065 47 1 0 7.240160 -0.273703 1.292416 48 1 0 5.246052 0.648873 -2.401620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418656 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621157 4.258392 6.295934 0.000000 5 N 5.098865 3.609362 6.181586 2.939055 0.000000 6 N 2.557019 5.304007 8.710252 3.123686 4.799993 7 N 5.965170 4.731227 6.519574 2.783508 1.353619 8 N 7.173648 4.977757 6.380131 4.795124 2.186331 9 N 9.344853 12.814168 15.787037 9.536449 11.060695 10 C 3.868221 2.879222 5.666504 1.409207 2.480749 11 C 2.833562 3.073081 6.359756 2.392443 3.842350 12 C 3.690278 2.947932 6.374285 2.407942 1.452773 13 C 5.022898 2.366911 4.131611 2.420316 2.913773 14 C 3.907557 4.078746 6.383875 2.817896 5.030543 15 C 1.746421 4.122561 7.830922 3.028297 4.311535 16 C 5.224239 1.354168 3.585331 3.732541 3.468010 17 C 6.263107 3.610770 3.609324 2.750834 3.655402 18 C 2.534896 6.231384 9.970686 4.402062 5.658817 19 C 6.523389 2.334337 2.343256 4.864551 4.503748 20 C 7.400925 4.104794 2.352579 4.138411 4.649516 21 C 5.974343 3.823180 6.096934 4.213008 1.339807 22 C 1.715953 5.987196 10.143478 5.145493 5.886048 23 C 7.484983 3.585756 1.342515 4.990990 4.981492 24 C 3.981276 7.611445 11.132774 5.194476 6.606772 25 C 7.101074 5.371555 6.595981 4.028463 2.091107 26 C 4.702331 8.697063 12.431391 6.561027 7.739754 27 C 4.972724 8.035809 11.077402 4.907430 6.668965 28 C 6.075436 9.970150 13.536615 7.480927 8.751557 29 C 6.288949 9.396975 12.299236 6.075923 7.816945 30 C 6.760022 10.287462 13.479575 7.274941 8.788609 31 C 8.189624 11.681912 14.744547 8.502926 10.026613 32 H 2.768346 2.316961 6.059555 3.303621 4.109158 33 H 3.302352 3.874608 7.430180 2.594442 2.073587 34 H 3.426758 2.292648 6.335076 3.354311 2.059989 35 H 4.375180 4.935875 6.942032 2.530225 5.197007 36 H 4.777777 3.898601 5.454460 3.106194 5.180178 37 H 3.805469 4.584559 7.067690 3.846045 5.941344 38 H 5.231103 4.596650 6.384612 0.976351 2.453993 39 H 6.480290 4.487372 4.492149 2.334596 3.854117 40 H 6.918761 2.572206 2.608136 5.835069 5.204726 41 H 8.358690 5.187642 2.592096 4.761297 5.444796 42 H 5.873654 3.460022 6.132842 4.887686 2.128964 43 H 2.451545 6.799487 11.102267 6.189622 6.712691 44 H 8.037859 6.371209 7.086714 4.624112 3.132391 45 H 4.431613 8.669611 12.663305 7.057674 7.992731 46 H 4.903114 7.418963 10.158650 3.976448 6.005743 47 H 6.773651 10.826305 14.527358 8.519926 9.660844 48 H 7.111390 9.874378 12.421804 6.227055 8.113345 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947708 2.248899 0.000000 9 N 7.609872 10.680522 12.642824 0.000000 10 C 3.224676 2.979993 4.502934 10.372228 0.000000 11 C 2.493754 4.459134 5.942733 10.045716 1.559517 12 C 3.568208 2.435994 3.608315 10.405331 1.545851 13 C 4.668193 3.413893 4.411657 11.817373 1.534906 14 C 3.027312 5.387646 7.030865 10.102392 2.553247 15 C 1.294894 4.904328 6.495951 8.865637 2.559135 16 C 5.508110 4.296585 4.685446 12.907881 2.568488 17 C 5.501998 3.690966 4.730453 12.220621 2.550358 18 C 1.380567 6.006296 7.749451 6.860024 4.441385 19 C 6.838255 5.214125 5.233329 14.207308 3.858552 20 C 6.834365 4.712665 5.270115 13.576135 3.841788 21 C 6.039704 2.196550 1.321868 12.233176 3.608801 22 C 2.310578 6.499953 7.949291 7.762347 4.818612 23 C 7.385856 5.360436 5.483244 14.486426 4.323990 24 C 2.459530 6.715389 8.589037 5.385711 5.549934 25 C 6.396138 1.319570 1.353749 11.705327 4.131710 26 C 3.743329 7.901418 9.662790 4.826436 6.836956 27 C 2.835618 6.502065 8.556979 4.827243 5.604628 28 C 4.877915 8.754099 10.581006 3.505926 7.933814 29 C 4.218912 7.509829 9.577893 3.506101 6.895690 30 C 5.071037 8.581715 10.544796 2.591169 7.962247 31 C 6.470539 9.713624 11.681188 1.157572 9.283546 32 H 3.325164 4.971255 6.098603 10.933564 2.140045 33 H 2.951500 2.743605 4.155593 9.429147 2.160035 34 H 4.047351 3.307180 3.916464 11.085965 2.190178 35 H 2.800502 5.296373 7.178661 9.321612 2.831440 36 H 4.063912 5.512386 6.991788 11.066410 2.771018 37 H 3.260307 6.391625 7.987812 10.147545 3.500365 38 H 3.788407 1.936379 4.070613 9.705258 1.941833 39 H 5.285131 3.541959 4.966332 11.529373 2.717359 40 H 7.564617 6.049097 5.785941 15.040502 4.718578 41 H 7.581915 5.288356 5.856437 13.996067 4.713667 42 H 6.386340 3.225860 2.150126 12.831839 4.018101 43 H 3.353033 7.361714 8.692843 7.728330 5.838066 44 H 7.104404 2.100426 2.150102 11.873666 4.966244 45 H 4.102482 8.320153 9.925591 5.627653 7.129269 46 H 2.456153 5.747452 7.889007 5.644800 4.820556 47 H 5.842591 9.707806 11.458159 3.488534 8.913220 48 H 4.847526 7.635412 9.765474 3.488568 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526288 2.529152 0.000000 14 C 1.531735 3.905341 3.075136 0.000000 15 C 1.508258 2.909459 3.877586 2.488720 0.000000 16 C 3.150296 3.095342 1.391945 3.818643 4.482313 17 C 3.573391 3.637198 1.393821 3.638616 4.925892 18 C 3.677313 4.447529 5.913077 4.281668 2.220235 19 C 4.428745 4.394627 2.447022 4.838489 5.817748 20 C 4.743178 4.798100 2.435651 4.690815 6.173748 21 C 4.908803 2.534343 3.634430 6.131021 5.437109 22 C 3.915860 4.591313 6.199820 4.752881 2.436929 23 C 5.063105 5.076357 2.789101 5.180198 6.522412 24 C 4.944726 5.565169 7.049309 5.337739 3.586704 25 C 5.647760 3.482865 4.230563 6.577858 6.158295 26 C 6.169481 6.707309 8.342659 6.602236 4.727626 27 C 5.224432 5.801315 7.058300 5.391858 4.123070 28 C 7.360382 7.830084 9.444376 7.679153 5.974446 29 C 6.585154 7.066701 8.326634 6.662292 5.506884 30 C 7.541997 7.989965 9.440524 7.708100 6.303167 31 C 8.921021 9.314662 10.743299 9.019280 7.718508 32 H 1.092439 2.818191 2.632066 2.149123 2.107984 33 H 2.800628 1.090878 3.464902 4.150935 2.584238 34 H 2.763593 1.088427 2.829352 4.234782 3.124228 35 H 2.166123 4.184945 3.545962 1.089664 2.747343 36 H 2.173305 4.243530 2.706237 1.091575 3.444014 37 H 2.164021 4.701770 4.015478 1.092057 2.717031 38 H 3.226267 2.421531 2.732419 3.781751 3.762091 39 H 3.769767 3.874668 2.128795 3.657335 4.961786 40 H 5.135176 5.076610 3.422169 5.610737 6.452107 41 H 5.629610 5.706797 3.420859 5.400951 7.035444 42 H 5.100014 2.872163 3.948744 6.410288 5.617539 43 H 4.949693 5.471050 7.202027 5.791717 3.495942 44 H 6.495762 4.466434 5.026133 7.293365 6.997887 45 H 6.352808 6.889964 8.610539 6.900644 4.854698 46 H 4.573715 5.193828 6.211207 4.641263 3.716928 47 H 8.298174 8.735640 10.428511 8.649624 6.869487 48 H 7.048098 7.490972 8.572897 6.996039 6.137210 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828705 0.000000 19 C 1.381781 2.781439 7.992500 0.000000 20 C 2.750847 1.389691 8.159566 2.421534 0.000000 21 C 3.770544 4.311584 6.817363 4.527920 4.993327 22 C 6.655312 7.304534 1.365201 8.002887 8.564823 23 C 2.360045 2.382020 8.644628 1.383889 1.382866 24 C 7.911156 7.809530 1.474491 9.261408 9.175908 25 C 4.891855 4.334078 7.260527 5.559526 5.060133 26 C 9.121506 9.165374 2.508654 10.484632 10.527527 27 C 8.106980 7.588383 2.483273 9.410388 8.960091 28 C 10.315346 10.158964 3.777491 11.671995 11.535140 29 C 9.426485 8.755971 3.761400 10.713389 10.118199 30 C 10.455545 9.979240 4.268880 11.779435 11.353142 31 C 11.805002 11.200662 5.702461 13.114960 12.565602 32 H 2.729749 3.852387 4.308331 3.955246 4.813356 33 H 4.129995 4.489635 3.627302 5.458388 5.741183 34 H 2.885658 4.120923 4.780929 4.156797 5.109409 35 H 4.551915 3.852934 4.097879 5.573266 5.002619 36 H 3.361487 3.016056 5.347726 4.144481 3.856210 37 H 4.532272 4.639137 4.297101 5.493845 5.581727 38 H 4.018281 2.897623 4.945047 5.073145 4.216846 39 H 3.347143 1.082491 6.631355 3.863881 2.145304 40 H 2.150120 3.863747 8.637168 1.082366 3.407047 41 H 3.833834 2.163779 8.934052 3.395327 1.083101 42 H 3.711093 4.810499 7.082695 4.396829 5.373135 43 H 7.574992 8.343800 2.209196 8.910946 9.590538 44 H 5.775749 4.881627 7.971030 6.339214 5.513371 45 H 9.244657 9.555641 2.738133 10.608520 10.890617 46 H 7.344171 6.628518 2.670664 8.604227 7.990006 47 H 11.246476 11.188669 4.651207 12.611114 12.563056 48 H 9.763955 8.836351 4.628264 10.997765 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064795 8.843784 0.000000 24 C 7.802312 2.535992 9.801298 0.000000 25 C 2.091249 7.685081 5.607196 7.944958 0.000000 26 C 8.860750 3.022856 11.099297 1.399540 9.080828 27 C 7.936840 3.768116 9.760556 1.398756 7.720714 28 C 9.888736 4.404177 12.203755 2.419884 9.895930 29 C 9.067248 4.948845 10.994791 2.420110 8.659473 30 C 9.985035 5.207665 12.159759 2.794542 9.706864 31 C 11.210626 6.617584 13.435043 4.228140 10.781467 32 H 4.949336 4.215002 4.827111 5.691300 6.038667 33 H 3.193499 3.840122 6.118098 4.646334 3.874325 34 H 2.645576 4.612641 5.095277 6.041773 4.138875 35 H 6.409986 4.863136 5.732622 4.903157 6.530403 36 H 6.161579 5.777402 4.325818 6.400532 6.584975 37 H 7.010149 4.625224 5.933973 5.362616 7.595331 38 H 3.695424 5.686347 5.117741 5.629177 3.157133 39 H 4.696128 7.296689 3.367185 7.442479 4.277550 40 H 5.036510 8.496849 2.160047 9.970517 6.306259 41 H 5.777107 9.441128 2.140363 9.854983 5.525634 42 H 1.080579 6.939697 5.170033 8.183461 3.150171 43 H 7.619125 1.079312 9.814890 2.940432 8.493815 44 H 3.135820 8.508943 6.193679 8.515222 1.080719 45 H 9.031073 2.725889 11.340414 2.160181 9.479142 46 H 7.315916 4.032309 8.856795 2.142822 6.987178 47 H 10.751000 5.063625 13.193123 3.402070 10.820671 48 H 9.376472 5.889396 11.147958 3.402580 8.736941 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383311 2.783532 0.000000 29 C 2.783789 1.384228 2.421403 0.000000 30 C 2.406319 2.406079 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452544 2.452350 1.433598 32 H 6.806140 6.143105 8.073162 7.520609 8.388542 33 H 5.737162 4.932152 6.831358 6.168600 7.019962 34 H 7.075855 6.484021 8.289659 7.789234 8.607687 35 H 6.228329 4.705047 7.171100 5.889969 7.028769 36 H 7.682953 6.378082 8.743805 7.617232 8.718038 37 H 6.505459 5.570968 7.606695 6.820902 7.747058 38 H 6.959849 5.265389 7.809256 6.338723 7.541544 39 H 8.828293 7.042238 9.714169 8.117314 9.400664 40 H 11.134243 10.228523 12.370563 11.558876 12.568287 41 H 11.231725 9.510598 12.167545 10.591822 11.879281 42 H 9.171184 8.481544 10.279402 9.667356 10.508076 43 H 2.911878 4.308467 4.245224 5.306981 5.283369 44 H 9.651380 8.140542 10.355385 8.957814 10.039835 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386752 1.082527 3.865996 2.144545 3.390846 47 H 2.144413 3.867249 1.083725 3.403224 2.155408 48 H 3.867633 2.145868 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339446 3.261688 0.000000 34 H 9.971773 2.607926 1.776994 0.000000 35 H 8.275523 3.056800 4.260236 4.741857 0.000000 36 H 10.002442 2.497683 4.720023 4.531792 1.773557 37 H 9.062119 2.474143 4.856483 4.875068 1.772128 38 H 8.709870 4.038311 2.607911 3.470406 3.481988 39 H 10.552849 4.316409 4.532598 4.583826 3.554036 40 H 13.930726 4.477542 6.132907 4.634463 6.440773 41 H 13.029229 5.793645 6.596468 6.109999 5.567816 42 H 11.780011 4.913393 3.572569 2.544421 6.844848 43 H 6.622375 5.148460 4.681889 5.396939 5.917511 44 H 11.016964 6.969704 4.771451 5.191000 7.127663 45 H 4.579728 6.834859 5.941146 7.096585 6.686552 46 H 4.594105 5.578111 4.441537 5.976150 3.856631 47 H 2.673826 8.949037 7.719879 9.129430 8.186931 48 H 2.673287 8.049709 6.655135 8.309843 6.110466 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983786 4.816389 0.000000 39 H 3.172085 4.713894 2.411605 0.000000 40 H 4.945651 6.135926 6.050694 4.946158 0.000000 41 H 4.526590 6.290895 4.766476 2.496795 4.293169 42 H 6.431108 7.187105 4.525686 5.368898 4.686322 43 H 6.811402 5.584005 6.681925 8.357014 9.336763 44 H 7.267914 8.342355 3.680387 4.659990 7.120902 45 H 7.986562 6.708218 7.486705 9.330524 11.168731 46 H 5.554923 4.968834 4.350268 6.025478 9.475620 47 H 9.725731 8.515310 8.840206 10.770699 13.271298 48 H 7.866910 7.239260 6.419529 8.091021 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245833 0.000000 43 H 10.485725 7.604726 0.000000 44 H 5.789349 4.165970 9.320120 0.000000 45 H 11.665521 9.218008 2.251056 10.132334 0.000000 46 H 8.494185 7.927825 4.779874 7.380638 4.288990 47 H 13.217099 11.093097 4.694037 11.287954 2.451716 48 H 10.537380 10.067881 6.327544 8.914889 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745624 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719882439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2321 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3109 1660. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000000239 -0.000003273 -0.000003001 2 9 0.000000503 -0.000002426 -0.000000472 3 9 -0.000000936 0.000001642 0.000000282 4 8 0.000000257 0.000001694 0.000000209 5 7 -0.000000754 -0.000000520 0.000004232 6 7 -0.000000276 -0.000000648 -0.000001035 7 7 -0.000000083 0.000000810 0.000003904 8 7 0.000000690 -0.000001992 0.000005890 9 7 -0.000001086 0.000002322 -0.000000684 10 6 -0.000000023 -0.000000370 0.000000883 11 6 0.000000183 -0.000000119 -0.000001837 12 6 0.000000426 -0.000001648 0.000000988 13 6 -0.000000690 0.000000512 -0.000000076 14 6 -0.000000253 0.000001052 -0.000003409 15 6 0.000000692 -0.000001121 -0.000001933 16 6 0.000000759 -0.000000830 0.000000342 17 6 -0.000000672 0.000002450 0.000000549 18 6 0.000000261 -0.000001224 -0.000001867 19 6 -0.000000794 -0.000000445 -0.000000590 20 6 -0.000000829 0.000002600 0.000000794 21 6 0.000000486 -0.000002489 0.000004990 22 6 0.000001051 -0.000003343 -0.000002097 23 6 0.000000858 0.000001379 0.000000903 24 6 0.000000342 -0.000000654 -0.000001644 25 6 -0.000000166 0.000000822 0.000005938 26 6 0.000000726 -0.000001382 -0.000002433 27 6 -0.000000319 0.000001450 -0.000001578 28 6 -0.000000489 -0.000000901 -0.000001903 29 6 -0.000000236 0.000001848 -0.000000299 30 6 -0.000000126 0.000001046 -0.000001476 31 6 0.000000313 0.000002084 -0.000001127 32 1 0.000000483 -0.000001714 -0.000002080 33 1 0.000000254 -0.000001503 0.000001721 34 1 0.000000250 -0.000002883 0.000001263 35 1 -0.000000480 0.000002333 -0.000002626 36 1 -0.000000297 0.000001768 -0.000003108 37 1 -0.000000059 0.000000769 -0.000004648 38 1 -0.000000241 0.000002153 0.000001977 39 1 -0.000000614 0.000003304 0.000001138 40 1 0.000000511 -0.000001574 -0.000000116 41 1 -0.000000838 0.000004075 0.000001098 42 1 0.000000339 -0.000003043 0.000004362 43 1 0.000001107 -0.000004291 -0.000002652 44 1 -0.000000517 0.000001501 0.000007019 45 1 0.000000608 -0.000003116 -0.000002381 46 1 -0.000000292 0.000002012 -0.000000811 47 1 0.000000457 -0.000001622 -0.000002064 48 1 -0.000000724 0.000003507 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007019 RMS 0.000001948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000979 RMS 0.000000205 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -5.55D-11 DEPred=-7.88D-11 R= 7.04D-01 Trust test= 7.04D-01 RLast= 2.10D-04 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00097 0.00291 0.00297 0.00390 0.00501 Eigenvalues --- 0.00718 0.01013 0.01294 0.01430 0.01529 Eigenvalues --- 0.01808 0.01821 0.01930 0.02104 0.02119 Eigenvalues --- 0.02172 0.02178 0.02195 0.02209 0.02211 Eigenvalues --- 0.02219 0.02230 0.02238 0.02241 0.02266 Eigenvalues --- 0.02275 0.02303 0.02312 0.02323 0.02480 Eigenvalues --- 0.02530 0.02558 0.02970 0.03786 0.03906 Eigenvalues --- 0.04816 0.04941 0.05456 0.05580 0.05664 Eigenvalues --- 0.05685 0.05854 0.06656 0.06701 0.07154 Eigenvalues --- 0.07565 0.08172 0.08632 0.09343 0.12537 Eigenvalues --- 0.14370 0.15355 0.15912 0.15959 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16017 0.16067 0.16136 0.16551 0.17129 Eigenvalues --- 0.18028 0.19049 0.20107 0.22003 0.22142 Eigenvalues --- 0.22741 0.22837 0.23272 0.23821 0.24054 Eigenvalues --- 0.24201 0.24550 0.24734 0.24892 0.25005 Eigenvalues --- 0.25119 0.25582 0.25827 0.26266 0.27233 Eigenvalues --- 0.27746 0.28488 0.29404 0.30509 0.31502 Eigenvalues --- 0.32307 0.32959 0.33869 0.34567 0.34693 Eigenvalues --- 0.34751 0.34779 0.34997 0.35063 0.35194 Eigenvalues --- 0.35501 0.35523 0.35539 0.35605 0.35626 Eigenvalues --- 0.35704 0.35735 0.35808 0.36000 0.36260 Eigenvalues --- 0.36508 0.40341 0.42142 0.42359 0.42872 Eigenvalues --- 0.43410 0.43935 0.45149 0.45928 0.46235 Eigenvalues --- 0.46989 0.47137 0.47633 0.47801 0.48096 Eigenvalues --- 0.48664 0.49157 0.49892 0.50641 0.52335 Eigenvalues --- 0.52680 0.54277 0.55223 0.56270 0.61622 Eigenvalues --- 0.65181 0.66521 1.30345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.08583500D-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: 0.57342 0.42658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44700 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.036014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737097 2.564730 2 9 0 -3.544775 -1.107360 1.738461 3 9 0 -7.011345 -1.099622 -1.401411 4 8 0 -0.866044 0.263478 -1.274695 5 7 0 -2.120250 2.042330 0.700325 6 7 0 1.542521 -1.025597 0.240071 7 7 0 -1.828644 2.733622 -0.426337 8 7 0 -3.467569 3.764089 0.718041 9 7 0 8.636022 0.981179 -1.648111 10 6 0 -1.556167 -0.220562 -0.145402 11 6 0 -0.890707 -1.571312 0.260466 12 6 0 -1.423953 0.804102 1.004483 13 6 0 -3.034905 -0.459611 -0.480260 14 6 0 -0.808308 -2.532566 -0.929246 15 6 0 0.475829 -1.395621 0.874108 16 6 0 -3.959173 -0.888790 0.467920 17 6 0 -3.520969 -0.258243 -1.770969 18 6 0 2.648809 -0.981810 1.064798 19 6 0 -5.295037 -1.111716 0.193891 20 6 0 -4.854974 -0.468479 -2.098797 21 6 0 -3.099357 2.671314 1.364260 22 6 0 2.405622 -1.334689 2.360989 23 6 0 -5.718577 -0.891579 -1.105070 24 6 0 3.945434 -0.568350 0.497401 25 6 0 -2.664416 3.753308 -0.371667 26 6 0 5.125016 -0.624063 1.248529 27 6 0 4.006326 -0.107661 -0.821908 28 6 0 6.332193 -0.226181 0.702672 29 6 0 5.208909 0.291851 -1.378930 30 6 0 6.379040 0.235002 -0.616893 31 6 0 7.627750 0.647658 -1.187543 32 1 0 -1.534392 -2.011847 1.025334 33 1 0 -0.367350 1.031233 1.152859 34 1 0 -1.840863 0.414382 1.931294 35 1 0 -0.152137 -2.126625 -1.698675 36 1 0 -1.796708 -2.698743 -1.361667 37 1 0 -0.410333 -3.496120 -0.604026 38 1 0 -1.061903 1.216688 -1.354012 39 1 0 -2.822827 0.065043 -2.532460 40 1 0 -5.975420 -1.444159 0.967246 41 1 0 -5.224031 -0.310138 -3.104696 42 1 0 -3.501611 2.306767 2.298577 43 1 0 3.091893 -1.375300 3.193034 44 1 0 -2.689562 4.510785 -1.142089 45 1 0 5.107733 -0.987303 2.269382 46 1 0 3.094590 -0.066056 -1.404035 47 1 0 7.240171 -0.273780 1.292394 48 1 0 5.246036 0.648970 -2.401584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621158 4.258392 6.295938 0.000000 5 N 5.098869 3.609369 6.181583 2.939056 0.000000 6 N 2.557018 5.304002 8.710256 3.123686 4.799990 7 N 5.965170 4.731236 6.519580 2.783508 1.353620 8 N 7.173651 4.977773 6.380134 4.795123 2.186330 9 N 9.344852 12.814160 15.787043 9.536445 11.060678 10 C 3.868221 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073077 6.359760 2.392442 3.842351 12 C 3.690281 2.947931 6.374280 2.407943 1.452773 13 C 5.022898 2.366911 4.131612 2.420319 2.913774 14 C 3.907555 4.078741 6.383882 2.817895 5.030543 15 C 1.746420 4.122555 7.830925 3.028297 4.311535 16 C 5.224235 1.354168 3.585332 3.732543 3.468013 17 C 6.263110 3.610770 3.609324 2.750838 3.655399 18 C 2.534896 6.231378 9.970690 4.402063 5.658815 19 C 6.523385 2.334337 2.343256 4.864554 4.503748 20 C 7.400926 4.104795 2.352579 4.138414 4.649512 21 C 5.974348 3.823192 6.096930 4.213009 1.339807 22 C 1.715953 5.987190 10.143480 5.145496 5.886049 23 C 7.484981 3.585755 1.342516 4.990993 4.981488 24 C 3.981276 7.611438 11.132778 5.194475 6.606766 25 C 7.101075 5.371570 6.595991 4.028463 2.091107 26 C 4.702331 8.697062 12.431396 6.561035 7.739771 27 C 4.972723 8.035796 11.077405 4.907418 6.668928 28 C 6.075435 9.970148 13.536621 7.480933 8.751568 29 C 6.288948 9.396963 12.299241 6.075913 7.816908 30 C 6.760021 10.287456 13.479581 7.274940 8.788597 31 C 8.189623 11.681905 14.744553 8.502924 10.026598 32 H 2.768341 2.316957 6.059560 3.303623 4.109162 33 H 3.302351 3.874603 7.430176 2.594448 2.073587 34 H 3.426766 2.292640 6.335062 3.354312 2.059989 35 H 4.375182 4.935868 6.942034 2.530220 5.197004 36 H 4.777774 3.898594 5.454467 3.106196 5.180180 37 H 3.805466 4.584555 7.067700 3.846043 5.941345 38 H 5.231100 4.596655 6.384623 0.976351 2.453993 39 H 6.480294 4.487372 4.492149 2.334599 3.854112 40 H 6.918754 2.572205 2.608138 5.835070 5.204727 41 H 8.358693 5.187642 2.592096 4.761301 5.444790 42 H 5.873665 3.460036 6.132833 4.887690 2.128965 43 H 2.451547 6.799481 11.102267 6.189624 6.712691 44 H 8.037859 6.371225 7.086729 4.624113 3.132392 45 H 4.431612 8.669614 12.663310 7.057687 7.992769 46 H 4.903114 7.418946 10.158652 3.976423 6.005679 47 H 6.773650 10.826306 14.527365 8.519936 9.660869 48 H 7.111388 9.874362 12.421808 6.227038 8.113289 6 7 8 9 10 6 N 0.000000 7 N 5.093189 0.000000 8 N 6.947701 2.248898 0.000000 9 N 7.609872 10.680497 12.642792 0.000000 10 C 3.224676 2.979995 4.502937 10.372224 0.000000 11 C 2.493755 4.459134 5.942735 10.045718 1.559516 12 C 3.568206 2.435994 3.608315 10.405322 1.545850 13 C 4.668195 3.413899 4.411662 11.817372 1.534907 14 C 3.027317 5.387646 7.030867 10.102403 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508109 4.296594 4.685458 12.907878 2.568488 17 C 5.502003 3.690969 4.730452 12.220626 2.550360 18 C 1.380567 6.006288 7.749444 6.860024 4.441385 19 C 6.838256 5.214133 5.233339 14.207308 3.858552 20 C 6.834371 4.712669 5.270114 13.576141 3.841790 21 C 6.039701 2.196550 1.321868 12.233154 3.608804 22 C 2.310578 6.499949 7.949288 7.762346 4.818614 23 C 7.385858 5.360442 5.483248 14.486430 4.323990 24 C 2.459529 6.715376 8.589024 5.385711 5.549933 25 C 6.396130 1.319570 1.353749 11.705294 4.131714 26 C 3.743326 7.901430 9.662806 4.826437 6.836963 27 C 2.835621 6.502018 8.556928 4.827243 5.604618 28 C 4.877913 8.754105 10.581013 3.505928 7.933819 29 C 4.218914 7.509782 9.577839 3.506100 6.895681 30 C 5.071037 8.581695 10.544772 2.591169 7.962245 31 C 6.470540 9.713602 11.681160 1.157571 9.283544 32 H 3.325164 4.971258 6.098609 10.933565 2.140046 33 H 2.951498 2.743604 4.155590 9.429138 2.160037 34 H 4.047352 3.307181 3.916464 11.085961 2.190176 35 H 2.800511 5.296368 7.178657 9.321628 2.831436 36 H 4.063918 5.512390 6.991792 11.066424 2.771018 37 H 3.260310 6.391625 7.987815 10.147555 3.500365 38 H 3.788399 1.936378 4.070612 9.705242 1.941835 39 H 5.285138 3.541959 4.966326 11.529380 2.717360 40 H 7.564615 6.049106 5.785954 15.040499 4.718577 41 H 7.581924 5.288358 5.856432 13.996078 4.713668 42 H 6.386341 3.225861 2.150125 12.831822 4.018106 43 H 3.353033 7.361709 8.692839 7.728328 5.838067 44 H 7.104394 2.100426 2.150102 11.873627 4.966248 45 H 4.102476 8.320187 9.925634 5.627655 7.129280 46 H 2.456160 5.747375 7.888926 5.644798 4.820536 47 H 5.842588 9.707827 11.458183 3.488537 8.913229 48 H 4.847530 7.635343 9.765395 3.488566 7.219169 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905340 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150295 3.095339 1.391945 3.818642 4.482311 17 C 3.573396 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447529 5.913079 4.281672 2.220235 19 C 4.428746 4.394622 2.447022 4.838491 5.817748 20 C 4.743183 4.798095 2.435651 4.690822 6.173753 21 C 4.908806 2.534344 3.634433 6.131023 5.437110 22 C 3.915861 4.591316 6.199821 4.752883 2.436930 23 C 5.063108 5.076351 2.789100 5.180202 6.522413 24 C 4.944727 5.565166 7.049310 5.337745 3.586703 25 C 5.647762 3.482866 4.230572 6.577860 6.158293 26 C 6.169478 6.707325 8.342665 6.602228 4.727624 27 C 5.224437 5.801289 7.058295 5.391881 4.123072 28 C 7.360381 7.830095 9.444382 7.679149 5.974444 29 C 6.585158 7.066677 8.326630 6.662315 5.506885 30 C 7.541999 7.989959 9.440525 7.708110 6.303167 31 C 8.921024 9.314655 10.743300 9.019291 7.718508 32 H 1.092440 2.818191 2.632069 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829345 4.234780 3.124231 35 H 2.166123 4.184942 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091576 3.444015 37 H 2.164022 4.701770 4.015480 1.092057 2.717031 38 H 3.226266 2.421530 2.732427 3.781751 3.762087 39 H 3.769772 3.874665 2.128794 3.657342 4.961792 40 H 5.135174 5.076604 3.422169 5.610736 6.452104 41 H 5.629616 5.706792 3.420859 5.400961 7.035450 42 H 5.100021 2.872166 3.948746 6.410294 5.617546 43 H 4.949694 5.471052 7.202029 5.791720 3.495943 44 H 6.495764 4.466435 5.026143 7.293368 6.997884 45 H 6.352802 6.889995 8.610549 6.900623 4.854694 46 H 4.573724 5.193782 6.211196 4.641304 3.716932 47 H 8.298171 8.735661 10.428519 8.649613 6.869484 48 H 7.048104 7.490935 8.572888 6.996072 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828710 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770550 4.311580 6.817360 4.527923 4.993322 22 C 6.655310 7.304539 1.365202 8.002885 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911154 7.809535 1.474491 9.261407 9.175914 25 C 4.891868 4.334082 7.260519 5.559539 5.060139 26 C 9.121508 9.165383 2.508653 10.484635 10.527535 27 C 8.106972 7.588384 2.483273 9.410384 8.960094 28 C 10.315347 10.158973 3.777490 11.671997 11.535149 29 C 9.426478 8.755974 3.761400 10.713387 10.118204 30 C 10.455543 9.979247 4.268880 11.779435 11.353150 31 C 11.805000 11.200669 5.702461 13.114960 12.565610 32 H 2.729749 3.852392 4.308330 3.955248 4.813361 33 H 4.129991 4.489636 3.627301 5.458384 5.741183 34 H 2.885647 4.120914 4.780934 4.156785 5.109398 35 H 4.551910 3.852935 4.097887 5.573263 5.002622 36 H 3.361484 3.016065 5.347730 4.144482 3.856220 37 H 4.532273 4.639144 4.297102 5.493850 5.581737 38 H 4.018289 2.897634 4.945039 5.073154 4.216857 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407047 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711098 4.810494 7.082698 4.396829 5.373126 43 H 7.574989 8.343805 2.209196 8.910944 9.590542 44 H 5.775764 4.881634 7.971019 6.339232 5.513381 45 H 9.244661 9.555651 2.738131 10.608524 10.890625 46 H 7.344160 6.628514 2.670666 8.604221 7.990007 47 H 11.246479 11.188680 4.651205 12.611118 12.563066 48 H 9.763945 8.836350 4.628264 10.997760 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064791 8.843784 0.000000 24 C 7.802304 2.535992 9.801301 0.000000 25 C 2.091251 7.685077 5.607205 7.944943 0.000000 26 C 8.860768 3.022856 11.099302 1.399540 9.080840 27 C 7.936799 3.768114 9.760556 1.398756 7.720661 28 C 9.888747 4.404176 12.203760 2.419884 9.895935 29 C 9.067206 4.948843 10.994792 2.420110 8.659418 30 C 9.985019 5.207664 12.159763 2.794542 9.706838 31 C 11.210607 6.617583 13.435048 4.228140 10.781438 32 H 4.949342 4.215000 4.827114 5.691299 6.038674 33 H 3.193496 3.840122 6.118095 4.646331 3.874324 34 H 2.645576 4.612648 5.095263 6.041775 4.138876 35 H 6.409984 4.863143 5.732622 4.903168 6.530398 36 H 6.161582 5.777403 4.325823 6.400538 6.584981 37 H 7.010153 4.625225 5.933981 5.362619 7.595334 38 H 3.695424 5.686342 5.117751 5.629166 3.157133 39 H 4.696121 7.296696 3.367185 7.442486 4.277549 40 H 5.036514 8.496844 2.160048 9.970513 6.306275 41 H 5.777098 9.441134 2.140363 9.854991 5.525637 42 H 1.080579 6.939704 5.170026 8.183459 3.150172 43 H 7.619125 1.079313 9.814890 2.940431 8.493810 44 H 3.135821 8.508938 6.193693 8.515205 1.080719 45 H 9.031116 2.725890 11.340418 2.160181 9.479179 46 H 7.315848 4.032308 8.856793 2.142823 6.987094 47 H 10.751027 5.063624 13.193129 3.402070 10.820692 48 H 9.376408 5.889393 11.147958 3.402579 8.736860 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520613 8.388542 33 H 5.737180 4.932122 6.831371 6.168574 7.019956 34 H 7.075875 6.484002 8.289674 7.789216 8.607685 35 H 6.228326 4.705077 7.171101 5.889998 7.028784 36 H 7.682947 6.378107 8.743803 7.617258 8.718050 37 H 6.505441 5.570997 7.606683 6.820930 7.747066 38 H 6.959852 5.265357 7.809256 6.338693 7.541531 39 H 8.828304 7.042240 9.714180 8.117318 9.400672 40 H 11.134242 10.228517 12.370562 11.558870 12.568284 41 H 11.231735 9.510605 12.167556 10.591831 11.879292 42 H 9.171208 8.481510 10.279418 9.667321 10.508065 43 H 2.911880 4.308463 4.245223 5.306976 5.283366 44 H 9.651391 8.140484 10.355388 8.957753 10.039805 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339438 3.261685 0.000000 34 H 9.971770 2.607926 1.776995 0.000000 35 H 8.275539 3.056800 4.260238 4.741854 0.000000 36 H 10.002456 2.497681 4.720024 4.531787 1.773557 37 H 9.062129 2.474144 4.856483 4.875069 1.772128 38 H 8.709855 4.038313 2.607910 3.470404 3.481983 39 H 10.552857 4.316414 4.532601 4.583819 3.554038 40 H 13.930723 4.477541 6.132901 4.634449 6.440770 41 H 13.029241 5.793651 6.596469 6.109987 5.567820 42 H 11.779998 4.913402 3.572569 2.544425 6.844849 43 H 6.622372 5.148458 4.681888 5.396947 5.917519 44 H 11.016930 6.969711 4.771450 5.191001 7.127659 45 H 4.579729 6.834850 5.941182 7.096620 6.686536 46 H 4.594105 5.578119 4.441484 5.976114 3.856682 47 H 2.673828 8.949031 7.719903 9.129455 8.186925 48 H 2.673286 8.049715 6.655094 8.309813 6.110506 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172095 4.713901 2.411614 0.000000 40 H 4.945650 6.135929 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766487 2.496797 4.293169 42 H 6.431113 7.187113 4.525688 5.368892 4.686323 43 H 6.811403 5.584007 6.681919 8.357019 9.336757 44 H 7.267922 8.342357 3.680388 4.659991 7.120921 45 H 7.986542 6.708182 7.486720 9.330536 11.168731 46 H 5.554964 4.968887 4.350215 6.025475 9.475612 47 H 9.725722 8.515287 8.840214 10.770712 13.271298 48 H 7.866946 7.239303 6.419486 8.091022 11.901734 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485731 7.604732 0.000000 44 H 5.789357 4.165970 9.320113 0.000000 45 H 11.665531 9.218056 2.251063 10.132370 0.000000 46 H 8.494191 7.927767 4.779871 7.380549 4.288990 47 H 13.217112 11.093128 4.694038 11.287974 2.451716 48 H 10.537388 10.067826 6.327538 8.914799 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745624 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719680519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2845 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3036 267. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000590 -0.000003368 -0.000002285 2 9 0.000000475 -0.000002508 -0.000000379 3 9 -0.000000238 0.000001705 0.000000475 4 8 -0.000000172 0.000001736 0.000000646 5 7 0.000000056 -0.000001110 0.000003658 6 7 -0.000000003 -0.000000460 -0.000001547 7 7 0.000000131 0.000000544 0.000004050 8 7 0.000000217 -0.000001575 0.000006287 9 7 -0.000000534 0.000002507 -0.000000834 10 6 -0.000000003 0.000000235 0.000000195 11 6 0.000000048 -0.000000623 -0.000001859 12 6 0.000000267 -0.000001508 0.000001547 13 6 -0.000000301 0.000000477 0.000000375 14 6 -0.000000187 0.000001145 -0.000003337 15 6 0.000000490 -0.000001103 -0.000002129 16 6 0.000000234 -0.000000805 -0.000000116 17 6 -0.000000612 0.000002340 0.000000537 18 6 0.000000181 -0.000001268 -0.000001816 19 6 0.000000079 -0.000000458 0.000000045 20 6 -0.000000414 0.000002734 0.000000737 21 6 0.000000039 -0.000001658 0.000004675 22 6 0.000000852 -0.000003361 -0.000002366 23 6 -0.000000473 0.000001251 0.000000414 24 6 0.000000211 -0.000000581 -0.000001691 25 6 -0.000000394 0.000000491 0.000006238 26 6 0.000000470 -0.000001567 -0.000002088 27 6 -0.000000195 0.000001358 -0.000001458 28 6 0.000000063 -0.000000840 -0.000001693 29 6 -0.000000477 0.000001915 -0.000000697 30 6 -0.000000153 0.000001093 -0.000001459 31 6 -0.000000280 0.000001836 -0.000000986 32 1 0.000000380 -0.000001538 -0.000002208 33 1 0.000000295 -0.000001596 0.000001636 34 1 0.000000453 -0.000002719 0.000001190 35 1 -0.000000399 0.000002317 -0.000002703 36 1 -0.000000226 0.000001795 -0.000003070 37 1 -0.000000072 0.000000808 -0.000004591 38 1 -0.000000392 0.000001765 0.000002050 39 1 -0.000000608 0.000003370 0.000001036 40 1 0.000000344 -0.000001569 -0.000000230 41 1 -0.000000867 0.000004069 0.000001071 42 1 0.000000531 -0.000003224 0.000004203 43 1 0.000000963 -0.000004340 -0.000002654 44 1 -0.000000436 0.000001417 0.000007044 45 1 0.000000621 -0.000002960 -0.000002566 46 1 -0.000000290 0.000001952 -0.000000756 47 1 0.000000400 -0.000001547 -0.000002134 48 1 -0.000000665 0.000003424 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007044 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000087 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -9.09D-13 DEPred=-3.04D-11 R= 3.00D-02 Trust test= 3.00D-02 RLast= 9.80D-05 DXMaxT set to 9.03D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00061 0.00290 0.00305 0.00377 0.00513 Eigenvalues --- 0.00704 0.01012 0.01297 0.01435 0.01533 Eigenvalues --- 0.01812 0.01823 0.01931 0.02107 0.02119 Eigenvalues --- 0.02172 0.02178 0.02196 0.02209 0.02214 Eigenvalues --- 0.02219 0.02231 0.02237 0.02244 0.02266 Eigenvalues --- 0.02276 0.02304 0.02312 0.02324 0.02487 Eigenvalues --- 0.02530 0.02562 0.02965 0.03854 0.03897 Eigenvalues --- 0.04827 0.04952 0.05501 0.05586 0.05678 Eigenvalues --- 0.05729 0.05870 0.06687 0.06738 0.07144 Eigenvalues --- 0.07702 0.08190 0.08590 0.09355 0.12592 Eigenvalues --- 0.14754 0.15423 0.15941 0.15962 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16020 0.16075 0.16193 0.16553 0.17073 Eigenvalues --- 0.18187 0.19057 0.20050 0.22072 0.22229 Eigenvalues --- 0.22848 0.22927 0.23311 0.23969 0.24172 Eigenvalues --- 0.24219 0.24567 0.24758 0.24876 0.25002 Eigenvalues --- 0.25077 0.25685 0.25844 0.26251 0.27263 Eigenvalues --- 0.27728 0.28588 0.29369 0.30368 0.31528 Eigenvalues --- 0.32462 0.33210 0.33826 0.34574 0.34711 Eigenvalues --- 0.34747 0.34808 0.34985 0.35190 0.35220 Eigenvalues --- 0.35502 0.35525 0.35544 0.35589 0.35626 Eigenvalues --- 0.35717 0.35736 0.35958 0.35990 0.36335 Eigenvalues --- 0.36400 0.40401 0.42171 0.42489 0.42841 Eigenvalues --- 0.43338 0.44245 0.45306 0.46186 0.46345 Eigenvalues --- 0.46974 0.47141 0.47703 0.47833 0.48103 Eigenvalues --- 0.48713 0.49259 0.50069 0.51057 0.52720 Eigenvalues --- 0.52947 0.54652 0.55583 0.56304 0.61401 Eigenvalues --- 0.66016 0.66375 1.30197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.07102207D-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: 0.30920 0.69080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 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3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 -0.00000 0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 -0.00000 0.00000 -0.00000 0.01243 D103 0.00487 0.00000 -0.00000 0.00000 -0.00000 0.00487 D104 -3.12976 -0.00000 -0.00000 0.00000 -0.00000 -3.12976 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00376 D108 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 -0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 -0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.131832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737072 2.564730 2 9 0 -3.544774 -1.107363 1.738454 3 9 0 -7.011341 -1.099626 -1.401420 4 8 0 -0.866041 0.263495 -1.274689 5 7 0 -2.120262 2.042328 0.700340 6 7 0 1.542524 -1.025594 0.240068 7 7 0 -1.828659 2.733630 -0.426317 8 7 0 -3.467598 3.764073 0.718064 9 7 0 8.636036 0.981140 -1.648121 10 6 0 -1.556167 -0.220555 -0.145402 11 6 0 -0.890704 -1.571305 0.260461 12 6 0 -1.423958 0.804103 1.004490 13 6 0 -3.034903 -0.459606 -0.480263 14 6 0 -0.808301 -2.532554 -0.929255 15 6 0 0.475831 -1.395613 0.874104 16 6 0 -3.959171 -0.888791 0.467914 17 6 0 -3.520967 -0.258234 -1.770972 18 6 0 2.648811 -0.981801 1.064797 19 6 0 -5.295034 -1.111720 0.193883 20 6 0 -4.854971 -0.468474 -2.098802 21 6 0 -3.099375 2.671299 1.364278 22 6 0 2.405621 -1.334672 2.360989 23 6 0 -5.718574 -0.891580 -1.105078 24 6 0 3.945438 -0.568350 0.497399 25 6 0 -2.664441 3.753308 -0.371643 26 6 0 5.125014 -0.624033 1.248538 27 6 0 4.006339 -0.107699 -0.821923 28 6 0 6.332194 -0.226161 0.702680 29 6 0 5.208925 0.291802 -1.378947 30 6 0 6.379050 0.234982 -0.616899 31 6 0 7.627762 0.647628 -1.187551 32 1 0 -1.534388 -2.011844 1.025326 33 1 0 -0.367355 1.031239 1.152865 34 1 0 -1.840865 0.414376 1.931299 35 1 0 -0.152131 -2.126608 -1.698682 36 1 0 -1.796700 -2.698732 -1.361678 37 1 0 -0.410325 -3.496108 -0.604038 38 1 0 -1.061907 1.216704 -1.354004 39 1 0 -2.822825 0.065056 -2.532462 40 1 0 -5.975417 -1.444168 0.967237 41 1 0 -5.224027 -0.310130 -3.104701 42 1 0 -3.501627 2.306743 2.298592 43 1 0 3.091890 -1.375280 3.193035 44 1 0 -2.689593 4.510789 -1.142061 45 1 0 5.107726 -0.987241 2.269403 46 1 0 3.094608 -0.066117 -1.404059 47 1 0 7.240167 -0.273737 1.292411 48 1 0 5.246058 0.648892 -2.401611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739291 4.677175 0.000000 4 O 4.621149 4.258391 6.295941 0.000000 5 N 5.098849 3.609360 6.181580 2.939057 0.000000 6 N 2.557018 5.304003 8.710257 3.123688 4.800000 7 N 5.965154 4.731228 6.519576 2.783511 1.353620 8 N 7.173630 4.977756 6.380118 4.795124 2.186329 9 N 9.344852 12.814167 15.787048 9.536453 11.060711 10 C 3.868213 2.879219 5.666505 1.409208 2.480750 11 C 2.833561 3.073076 6.359759 2.392443 3.842350 12 C 3.690263 2.947926 6.374280 2.407943 1.452773 13 C 5.022892 2.366911 4.131612 2.420320 2.913772 14 C 3.907563 4.078740 6.383880 2.817897 5.030543 15 C 1.746420 4.122554 7.830924 3.028295 4.311535 16 C 5.224229 1.354168 3.585332 3.732544 3.468007 17 C 6.263105 3.610770 3.609324 2.750841 3.655399 18 C 2.534896 6.231379 9.970690 4.402061 5.658820 19 C 6.523381 2.334337 2.343256 4.864556 4.503743 20 C 7.400922 4.104794 2.352579 4.138418 4.649512 21 C 5.974326 3.823177 6.096921 4.213010 1.339807 22 C 1.715953 5.987188 10.143478 5.145490 5.886043 23 C 7.484977 3.585756 1.342516 4.990996 4.981486 24 C 3.981276 7.611441 11.132780 5.194477 6.606780 25 C 7.101057 5.371557 6.595979 4.028465 2.091107 26 C 4.702331 8.697060 12.431396 6.561031 7.739769 27 C 4.972724 8.035806 11.077410 4.907431 6.668969 28 C 6.075435 9.970148 13.536621 7.480932 8.751575 29 C 6.288949 9.396973 12.299247 6.075926 7.816952 30 C 6.760022 10.287461 13.479585 7.274946 8.788624 31 C 8.189624 11.681912 14.744558 8.502932 10.026629 32 H 2.768343 2.316956 6.059559 3.303623 4.109158 33 H 3.302333 3.874600 7.430176 2.594444 2.073587 34 H 3.426744 2.292637 6.335065 3.354312 2.059989 35 H 4.375188 4.935868 6.942033 2.530223 5.197006 36 H 4.777780 3.898594 5.454466 3.106200 5.180180 37 H 3.805479 4.584555 7.067699 3.846046 5.941344 38 H 5.231089 4.596652 6.384622 0.976351 2.453996 39 H 6.480290 4.487371 4.492149 2.334603 3.854115 40 H 6.918749 2.572205 2.608138 5.835072 5.204720 41 H 8.358689 5.187642 2.592096 4.761305 5.444792 42 H 5.873641 3.460020 6.132824 4.887690 2.128966 43 H 2.451547 6.799478 11.102265 6.189618 6.712683 44 H 8.037843 6.371212 7.086715 4.624115 3.132391 45 H 4.431612 8.669607 12.663308 7.057678 7.992750 46 H 4.903115 7.418960 10.158659 3.976446 6.005739 47 H 6.773650 10.826303 14.527364 8.519932 9.660866 48 H 7.111389 9.874376 12.421817 6.227057 8.113349 6 7 8 9 10 6 N 0.000000 7 N 5.093202 0.000000 8 N 6.947713 2.248898 0.000000 9 N 7.609872 10.680537 12.642844 0.000000 10 C 3.224680 2.979995 4.502933 10.372234 0.000000 11 C 2.493755 4.459135 5.942730 10.045717 1.559516 12 C 3.568213 2.435994 3.608314 10.405343 1.545850 13 C 4.668197 3.413896 4.411652 11.817380 1.534907 14 C 3.027313 5.387649 7.030863 10.102392 2.553247 15 C 1.294894 4.904326 6.495948 8.865637 2.559134 16 C 5.508111 4.296587 4.685442 12.907885 2.568487 17 C 5.502006 3.690969 4.730445 12.220633 2.550361 18 C 1.380567 6.006295 7.749452 6.860024 4.441387 19 C 6.838257 5.214127 5.233321 14.207314 3.858552 20 C 6.834373 4.712668 5.270104 13.576148 3.841790 21 C 6.039710 2.196551 1.321868 12.233195 3.608801 22 C 2.310578 6.499945 7.949283 7.762347 4.818611 23 C 7.385860 5.360438 5.483233 14.486435 4.323990 24 C 2.459530 6.715394 8.589045 5.385711 5.549938 25 C 6.396143 1.319570 1.353749 11.705345 4.131711 26 C 3.743327 7.901431 9.662808 4.826437 6.836962 27 C 2.835620 6.502066 8.556981 4.827242 5.604631 28 C 4.877914 8.754115 10.581027 3.505928 7.933821 29 C 4.218914 7.509834 9.577900 3.506100 6.895695 30 C 5.071038 8.581727 10.544813 2.591169 7.962254 31 C 6.470540 9.713639 11.681208 1.157571 9.283553 32 H 3.325164 4.971256 6.098601 10.933564 2.140046 33 H 2.951508 2.743604 4.155592 9.429162 2.160037 34 H 4.047357 3.307180 3.916462 11.085979 2.190177 35 H 2.800507 5.296373 7.178656 9.321617 2.831437 36 H 4.063915 5.512393 6.991786 11.066413 2.771019 37 H 3.260303 6.391627 7.987810 10.147537 3.500365 38 H 3.788406 1.936382 4.070615 9.705261 1.941835 39 H 5.285141 3.541962 4.966324 11.529387 2.717361 40 H 7.564616 6.049098 5.785933 15.040504 4.718577 41 H 7.581925 5.288359 5.856424 13.996084 4.713669 42 H 6.386349 3.225862 2.150125 12.831860 4.018103 43 H 3.353033 7.361702 8.692832 7.728329 5.838064 44 H 7.104409 2.100426 2.150102 11.873685 4.966246 45 H 4.102479 8.320169 9.925614 5.627655 7.129274 46 H 2.456158 5.747444 7.888999 5.644798 4.820557 47 H 5.842589 9.707826 11.458186 3.488537 8.913227 48 H 4.847528 7.635413 9.765476 3.488566 7.219188 11 12 13 14 15 11 C 0.000000 12 C 2.545683 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905340 3.075136 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150295 3.095337 1.391945 3.818641 4.482310 17 C 3.573396 3.637197 1.393821 3.638622 4.925896 18 C 3.677314 4.447531 5.913080 4.281671 2.220235 19 C 4.428745 4.394621 2.447022 4.838490 5.817747 20 C 4.743182 4.798097 2.435651 4.690821 6.173752 21 C 4.908802 2.534343 3.634426 6.131020 5.437108 22 C 3.915861 4.591309 6.199819 4.752886 2.436930 23 C 5.063107 5.076352 2.789101 5.180201 6.522413 24 C 4.944727 5.565176 7.049313 5.337741 3.586704 25 C 5.647760 3.482865 4.230565 6.577860 6.158293 26 C 6.169480 6.707322 8.342664 6.602232 4.727625 27 C 5.224435 5.801318 7.058305 5.391865 4.123071 28 C 7.360382 7.830098 9.444383 7.679150 5.974445 29 C 6.585157 7.066707 8.326641 6.662298 5.506885 30 C 7.541999 7.989976 9.440531 7.708102 6.303167 31 C 8.921023 9.314674 10.743308 9.019282 7.718508 32 H 1.092440 2.818188 2.632069 2.149123 2.107983 33 H 2.800627 1.090878 3.464901 4.150937 2.584237 34 H 2.763591 1.088427 2.829347 4.234779 3.124228 35 H 2.166123 4.184943 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701769 4.015480 1.092057 2.717032 38 H 3.226267 2.421531 2.732426 3.781753 3.762087 39 H 3.769773 3.874668 2.128794 3.657343 4.961792 40 H 5.135173 5.076602 3.422168 5.610735 6.452103 41 H 5.629615 5.706794 3.420859 5.400960 7.035449 42 H 5.100015 2.872166 3.948740 6.410288 5.617542 43 H 4.949694 5.471044 7.202026 5.791723 3.495943 44 H 6.495763 4.466434 5.026135 7.293368 6.997886 45 H 6.352805 6.889978 8.610544 6.900636 4.854696 46 H 4.573721 5.193825 6.211211 4.641277 3.716931 47 H 8.298172 8.735657 10.428518 8.649619 6.869485 48 H 7.048102 7.490976 8.572903 6.996048 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159572 2.421534 0.000000 21 C 3.770538 4.311577 6.817366 4.527911 4.993317 22 C 6.655308 7.304537 1.365202 8.002883 8.564826 23 C 2.360044 2.382020 8.644630 1.383888 1.382866 24 C 7.911157 7.809538 1.474491 9.261409 9.175916 25 C 4.891857 4.334077 7.260528 5.559526 5.060132 26 C 9.121508 9.165383 2.508653 10.484634 10.527536 27 C 8.106981 7.588392 2.483274 9.410392 8.960101 28 C 10.315348 10.158975 3.777490 11.671998 11.535150 29 C 9.426488 8.755983 3.761400 10.713395 10.118212 30 C 10.455549 9.979252 4.268881 11.779440 11.353154 31 C 11.805006 11.200675 5.702461 13.114966 12.565616 32 H 2.729749 3.852392 4.308330 3.955247 4.813361 33 H 4.129990 4.489636 3.627305 5.458383 5.741183 34 H 2.885647 4.120917 4.780934 4.156786 5.109401 35 H 4.551910 3.852934 4.097887 5.573262 5.002621 36 H 3.361484 3.016064 5.347729 4.144480 3.856219 37 H 4.532273 4.639144 4.297100 5.493849 5.581736 38 H 4.018287 2.897634 4.945043 5.073153 4.216857 39 H 3.347142 1.082491 6.631364 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407047 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711086 4.810491 7.082702 4.396816 5.373122 43 H 7.574987 8.343803 2.209196 8.910942 9.590540 44 H 5.775752 4.881628 7.971030 6.339217 5.513372 45 H 9.244656 9.555648 2.738132 10.608520 10.890623 46 H 7.344173 6.628527 2.670666 8.604231 7.990017 47 H 11.246478 11.188680 4.651206 12.611116 12.563066 48 H 9.763958 8.836363 4.628264 10.997771 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064783 8.843782 0.000000 24 C 7.802320 2.535993 9.801303 0.000000 25 C 2.091251 7.685073 5.607194 7.944965 0.000000 26 C 8.860767 3.022856 11.099302 1.399540 9.080844 27 C 7.936844 3.768115 9.760563 1.398756 7.720715 28 C 9.888756 4.404176 12.203761 2.419884 9.895948 29 C 9.067256 4.948844 10.994800 2.420110 8.659479 30 C 9.985051 5.207665 12.159768 2.794542 9.706879 31 C 11.210645 6.617584 13.435053 4.228140 10.781484 32 H 4.949334 4.215001 4.827113 5.691299 6.038668 33 H 3.193498 3.840116 6.118095 4.646343 3.874324 34 H 2.645575 4.612639 5.095265 6.041781 4.138875 35 H 6.409983 4.863146 5.732621 4.903163 6.530401 36 H 6.161577 5.777405 4.325822 6.400535 6.584979 37 H 7.010149 4.625229 5.933980 5.362612 7.595333 38 H 3.695427 5.686338 5.117751 5.629175 3.157136 39 H 4.696122 7.296694 3.367185 7.442489 4.277548 40 H 5.036500 8.496842 2.160048 9.970515 6.306260 41 H 5.777096 9.441132 2.140363 9.854993 5.525632 42 H 1.080579 6.939695 5.170018 8.183473 3.150172 43 H 7.619116 1.079313 9.814888 2.940432 8.493804 44 H 3.135821 8.508935 6.193680 8.515229 1.080719 45 H 9.031095 2.725888 11.340416 2.160181 9.479162 46 H 7.315911 4.032310 8.856802 2.142823 6.987169 47 H 10.751025 5.063624 13.193129 3.402070 10.820695 48 H 9.376476 5.889395 11.147968 3.402579 8.736943 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806136 6.143107 8.073159 7.520611 8.388542 33 H 5.737177 4.932157 6.831375 6.168609 7.019976 34 H 7.075869 6.484026 8.289674 7.789241 8.607699 35 H 6.228331 4.705059 7.171103 5.889980 7.028776 36 H 7.682951 6.378092 8.743804 7.617242 8.718042 37 H 6.505447 5.570970 7.606683 6.820903 7.747052 38 H 6.959851 5.265384 7.809260 6.338722 7.541547 39 H 8.828304 7.042249 9.714182 8.117328 9.400678 40 H 11.134241 10.228524 12.370563 11.558878 12.568288 41 H 11.231736 9.510611 12.167557 10.591838 11.879297 42 H 9.171205 8.481551 10.279425 9.667367 10.508095 43 H 2.911878 4.308465 4.245223 5.306978 5.283367 44 H 9.651396 8.140542 10.355405 8.957820 10.039850 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339461 3.261685 0.000000 34 H 9.971787 2.607922 1.776995 0.000000 35 H 8.275529 3.056800 4.260239 4.741854 0.000000 36 H 10.002447 2.497681 4.720025 4.531786 1.773557 37 H 9.062112 2.474144 4.856484 4.875066 1.772128 38 H 8.709874 4.038313 2.607909 3.470406 3.481986 39 H 10.552865 4.316415 4.532602 4.583822 3.554038 40 H 13.930728 4.477540 6.132900 4.634449 6.440768 41 H 13.029246 5.793651 6.596469 6.109991 5.567819 42 H 11.780032 4.913392 3.572571 2.544423 6.844846 43 H 6.622373 5.148459 4.681881 5.396936 5.917522 44 H 11.016983 6.969706 4.771451 5.191000 7.127663 45 H 4.579729 6.834853 5.941164 7.096601 6.686550 46 H 4.594105 5.578115 4.441535 5.976150 3.856649 47 H 2.673828 8.949032 7.719898 9.129448 8.186931 48 H 2.673286 8.049712 6.655140 8.309848 6.110479 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816389 0.000000 39 H 3.172096 4.713902 2.411615 0.000000 40 H 4.945649 6.135928 6.050700 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496797 4.293169 42 H 6.431106 7.187106 4.525690 5.368892 4.686307 43 H 6.811406 5.584012 6.681914 8.357018 9.336754 44 H 7.267921 8.342358 3.680391 4.659990 7.120905 45 H 7.986554 6.708201 7.486709 9.330534 11.168727 46 H 5.554940 4.968846 4.350258 6.025488 9.475622 47 H 9.725727 8.515294 8.840212 10.770712 13.271296 48 H 7.866924 7.239265 6.419526 8.091036 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485729 7.604722 0.000000 44 H 5.789350 4.165970 9.320108 0.000000 45 H 11.665530 9.218033 2.251058 10.132354 0.000000 46 H 8.494199 7.927824 4.779874 7.380629 4.288990 47 H 13.217112 11.093125 4.694036 11.287979 2.451716 48 H 10.537397 10.067888 6.327541 8.914891 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626623 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720663076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3550 3008. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000619 -0.000003841 -0.000002596 2 9 0.000000367 -0.000002538 -0.000000409 3 9 -0.000000392 0.000001676 0.000000440 4 8 -0.000000502 0.000001565 0.000000549 5 7 0.000000271 -0.000001076 0.000003626 6 7 -0.000000126 -0.000000577 -0.000001577 7 7 -0.000000280 0.000000339 0.000004445 8 7 0.000000188 -0.000000839 0.000006350 9 7 -0.000000487 0.000002563 -0.000000841 10 6 0.000000087 0.000000147 0.000000566 11 6 0.000000226 -0.000000568 -0.000001709 12 6 0.000000221 -0.000001251 0.000001529 13 6 -0.000000157 0.000000535 0.000000072 14 6 -0.000000149 0.000001177 -0.000003259 15 6 0.000000366 -0.000000807 -0.000001960 16 6 0.000000283 -0.000000828 0.000000077 17 6 -0.000000595 0.000002291 0.000000595 18 6 0.000000351 -0.000001482 -0.000001947 19 6 -0.000000077 -0.000000449 -0.000000096 20 6 -0.000000485 0.000002703 0.000000805 21 6 0.000000303 -0.000002194 0.000004309 22 6 0.000000729 -0.000003030 -0.000002238 23 6 -0.000000081 0.000001359 0.000000493 24 6 0.000000226 -0.000000636 -0.000001677 25 6 -0.000000351 0.000000337 0.000006032 26 6 0.000000531 -0.000001617 -0.000002145 27 6 -0.000000227 0.000001392 -0.000001377 28 6 0.000000063 -0.000000910 -0.000001863 29 6 -0.000000329 0.000002072 -0.000000657 30 6 -0.000000064 0.000001120 -0.000001395 31 6 -0.000000499 0.000001755 -0.000000930 32 1 0.000000457 -0.000001550 -0.000002293 33 1 0.000000212 -0.000001605 0.000001645 34 1 0.000000503 -0.000002733 0.000001149 35 1 -0.000000390 0.000002312 -0.000002746 36 1 -0.000000271 0.000001802 -0.000003090 37 1 -0.000000071 0.000000806 -0.000004606 38 1 -0.000000387 0.000001866 0.000002079 39 1 -0.000000566 0.000003374 0.000001004 40 1 0.000000353 -0.000001554 -0.000000216 41 1 -0.000000846 0.000004067 0.000001085 42 1 0.000000493 -0.000003217 0.000004255 43 1 0.000000985 -0.000004305 -0.000002606 44 1 -0.000000463 0.000001487 0.000007063 45 1 0.000000630 -0.000003085 -0.000002595 46 1 -0.000000340 0.000002060 -0.000000749 47 1 0.000000371 -0.000001652 -0.000002182 48 1 -0.000000703 0.000003541 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007063 RMS 0.000001929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000130 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= -4.00D-11 DEPred=-3.13D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.39D-05 DXMaxT set to 9.03D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00110 0.00292 0.00333 0.00456 0.00526 Eigenvalues --- 0.00821 0.01027 0.01277 0.01488 0.01543 Eigenvalues --- 0.01802 0.01822 0.01931 0.02101 0.02120 Eigenvalues --- 0.02172 0.02179 0.02186 0.02210 0.02216 Eigenvalues --- 0.02221 0.02230 0.02238 0.02257 0.02270 Eigenvalues --- 0.02277 0.02302 0.02311 0.02324 0.02477 Eigenvalues --- 0.02531 0.02560 0.02962 0.03671 0.03891 Eigenvalues --- 0.04767 0.04918 0.05420 0.05572 0.05643 Eigenvalues --- 0.05682 0.05872 0.06595 0.06704 0.07159 Eigenvalues --- 0.07510 0.08127 0.08587 0.09311 0.12216 Eigenvalues --- 0.14099 0.14781 0.15635 0.15951 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16015 0.16067 0.16100 0.16561 0.17042 Eigenvalues --- 0.17756 0.18808 0.20185 0.21800 0.22096 Eigenvalues --- 0.22553 0.22828 0.23086 0.23641 0.23992 Eigenvalues --- 0.24177 0.24554 0.24795 0.24855 0.24987 Eigenvalues --- 0.25051 0.25603 0.25837 0.26292 0.27304 Eigenvalues --- 0.27504 0.28593 0.29365 0.30069 0.31513 Eigenvalues --- 0.32195 0.32668 0.33752 0.34567 0.34694 Eigenvalues --- 0.34764 0.34779 0.34975 0.35041 0.35205 Eigenvalues --- 0.35365 0.35513 0.35538 0.35564 0.35625 Eigenvalues --- 0.35715 0.35739 0.35787 0.35987 0.36213 Eigenvalues --- 0.36395 0.40069 0.41675 0.42189 0.42801 Eigenvalues --- 0.43012 0.43562 0.45070 0.46051 0.46227 Eigenvalues --- 0.46970 0.47137 0.47579 0.47782 0.48092 Eigenvalues --- 0.48658 0.48916 0.49757 0.50574 0.51789 Eigenvalues --- 0.52654 0.53652 0.54848 0.56310 0.61352 Eigenvalues --- 0.65656 0.65825 1.29542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.04572593D-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: 0.32430 0.67570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11238 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 -0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 -0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 -0.00000 0.00000 1.92773 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D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13759 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.702928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737088 2.564729 2 9 0 -3.544774 -1.107356 1.738461 3 9 0 -7.011347 -1.099622 -1.401408 4 8 0 -0.866045 0.263482 -1.274696 5 7 0 -2.120253 2.042329 0.700328 6 7 0 1.542522 -1.025598 0.240069 7 7 0 -1.828650 2.733624 -0.426333 8 7 0 -3.467578 3.764083 0.718050 9 7 0 8.636028 0.981170 -1.648109 10 6 0 -1.556167 -0.220560 -0.145404 11 6 0 -0.890705 -1.571310 0.260462 12 6 0 -1.423953 0.804103 1.004483 13 6 0 -3.034905 -0.459610 -0.480261 14 6 0 -0.808305 -2.532562 -0.929253 15 6 0 0.475830 -1.395619 0.874105 16 6 0 -3.959173 -0.888788 0.467920 17 6 0 -3.520971 -0.258243 -1.770970 18 6 0 2.648810 -0.981808 1.064797 19 6 0 -5.295037 -1.111714 0.193892 20 6 0 -4.854976 -0.468479 -2.098797 21 6 0 -3.099361 2.671309 1.364267 22 6 0 2.405621 -1.334684 2.360988 23 6 0 -5.718578 -0.891578 -1.105069 24 6 0 3.945436 -0.568351 0.497400 25 6 0 -2.664426 3.753308 -0.371660 26 6 0 5.125015 -0.624054 1.248533 27 6 0 4.006332 -0.107674 -0.821913 28 6 0 6.332194 -0.226175 0.702677 29 6 0 5.208916 0.291835 -1.378934 30 6 0 6.379044 0.234996 -0.616893 31 6 0 7.627755 0.647650 -1.187542 32 1 0 -1.534390 -2.011848 1.025328 33 1 0 -0.367350 1.031236 1.152856 34 1 0 -1.840861 0.414381 1.931294 35 1 0 -0.152133 -2.126618 -1.698679 36 1 0 -1.796704 -2.698738 -1.361675 37 1 0 -0.410331 -3.496117 -0.604035 38 1 0 -1.061906 1.216692 -1.354013 39 1 0 -2.822828 0.065043 -2.532461 40 1 0 -5.975419 -1.444157 0.967248 41 1 0 -5.224033 -0.310139 -3.104696 42 1 0 -3.501613 2.306760 2.298583 43 1 0 3.091892 -1.375294 3.193033 44 1 0 -2.689576 4.510786 -1.142080 45 1 0 5.107729 -0.987284 2.269390 46 1 0 3.094598 -0.066077 -1.404044 47 1 0 7.240169 -0.273765 1.292403 48 1 0 5.246046 0.648945 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621157 4.258392 6.295939 0.000000 5 N 5.098861 3.609363 6.181582 2.939058 0.000000 6 N 2.557018 5.304003 8.710258 3.123689 4.799994 7 N 5.965165 4.731231 6.519578 2.783511 1.353620 8 N 7.173642 4.977763 6.380128 4.795125 2.186329 9 N 9.344852 12.814162 15.787048 9.536451 11.060687 10 C 3.868218 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073080 6.359760 2.392443 3.842351 12 C 3.690274 2.947928 6.374280 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913774 14 C 3.907559 4.078746 6.383884 2.817894 5.030544 15 C 1.746420 4.122556 7.830925 3.028298 4.311535 16 C 5.224231 1.354168 3.585332 3.732543 3.468009 17 C 6.263107 3.610770 3.609324 2.750839 3.655401 18 C 2.534896 6.231378 9.970691 4.402065 5.658817 19 C 6.523382 2.334337 2.343256 4.864555 4.503745 20 C 7.400924 4.104795 2.352579 4.138416 4.649513 21 C 5.974338 3.823183 6.096926 4.213011 1.339807 22 C 1.715954 5.987188 10.143479 5.145497 5.886047 23 C 7.484978 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611439 11.132780 5.194479 6.606770 25 C 7.101069 5.371562 6.595986 4.028465 2.091107 26 C 4.702330 8.697060 12.431397 6.561037 7.739770 27 C 4.972724 8.035800 11.077410 4.907425 6.668942 28 C 6.075434 9.970147 13.536623 7.480936 8.751570 29 C 6.288948 9.396967 12.299247 6.075921 7.816923 30 C 6.760021 10.287457 13.479586 7.274946 8.788605 31 C 8.189623 11.681907 14.744559 8.502930 10.026607 32 H 2.768342 2.316961 6.059559 3.303623 4.109162 33 H 3.302346 3.874602 7.430176 2.594447 2.073587 34 H 3.426755 2.292638 6.335064 3.354312 2.059989 35 H 4.375184 4.935873 6.942038 2.530219 5.197005 36 H 4.777777 3.898601 5.454470 3.106194 5.180180 37 H 3.805473 4.584561 7.067702 3.846043 5.941345 38 H 5.231098 4.596654 6.384622 0.976351 2.453996 39 H 6.480291 4.487371 4.492150 2.334599 3.854115 40 H 6.918750 2.572204 2.608138 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761303 5.444793 42 H 5.873654 3.460027 6.132830 4.887692 2.128966 43 H 2.451548 6.799479 11.102266 6.189625 6.712688 44 H 8.037854 6.371217 7.086722 4.624115 3.132391 45 H 4.431611 8.669609 12.663309 7.057687 7.992762 46 H 4.903115 7.418953 10.158658 3.976434 6.005700 47 H 6.773650 10.826304 14.527366 8.519938 9.660867 48 H 7.111389 9.874368 12.421816 6.227048 8.113309 6 7 8 9 10 6 N 0.000000 7 N 5.093196 0.000000 8 N 6.947706 2.248898 0.000000 9 N 7.609872 10.680511 12.642808 0.000000 10 C 3.224678 2.979996 4.502936 10.372228 0.000000 11 C 2.493755 4.459136 5.942734 10.045718 1.559517 12 C 3.568208 2.435994 3.608314 10.405327 1.545851 13 C 4.668197 3.413898 4.411659 11.817377 1.534907 14 C 3.027316 5.387648 7.030866 10.102400 2.553246 15 C 1.294894 4.904326 6.495949 8.865637 2.559135 16 C 5.508110 4.296590 4.685450 12.907881 2.568488 17 C 5.502006 3.690971 4.730452 12.220632 2.550360 18 C 1.380567 6.006292 7.749446 6.860023 4.441386 19 C 6.838257 5.214129 5.233330 14.207312 3.858552 20 C 6.834373 4.712669 5.270112 13.576148 3.841790 21 C 6.039704 2.196551 1.321868 12.233166 3.608803 22 C 2.310578 6.499950 7.949286 7.762346 4.818614 23 C 7.385860 5.360440 5.483243 14.486435 4.323990 24 C 2.459530 6.715385 8.589031 5.385711 5.549936 25 C 6.396137 1.319570 1.353749 11.705312 4.131713 26 C 3.743326 7.901433 9.662806 4.826437 6.836963 27 C 2.835621 6.502037 8.556946 4.827242 5.604624 28 C 4.877913 8.754110 10.581017 3.505928 7.933821 29 C 4.218915 7.509802 9.577860 3.506099 6.895687 30 C 5.071038 8.581708 10.544786 2.591169 7.962249 31 C 6.470540 9.713616 11.681176 1.157571 9.283549 32 H 3.325164 4.971259 6.098608 10.933564 2.140046 33 H 2.951501 2.743604 4.155590 9.429142 2.160037 34 H 4.047352 3.307180 3.916463 11.085963 2.190176 35 H 2.800508 5.296370 7.178657 9.321625 2.831436 36 H 4.063916 5.512390 6.991791 11.066421 2.771018 37 H 3.260308 6.391626 7.987814 10.147551 3.500365 38 H 3.788405 1.936381 4.070615 9.705251 1.941835 39 H 5.285140 3.541962 4.966329 11.529387 2.717360 40 H 7.564616 6.049100 5.785943 15.040501 4.718577 41 H 7.581926 5.288360 5.856433 13.996086 4.713669 42 H 6.386344 3.225862 2.150125 12.831831 4.018106 43 H 3.353033 7.361709 8.692836 7.728326 5.838067 44 H 7.104403 2.100426 2.150102 11.873650 4.966248 45 H 4.102477 8.320183 9.925626 5.627655 7.129278 46 H 2.456161 5.747401 7.888952 5.644798 4.820545 47 H 5.842588 9.707828 11.458183 3.488538 8.913229 48 H 4.847530 7.635369 9.765423 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508259 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818645 4.482311 17 C 3.573396 3.637196 1.393821 3.638622 4.925897 18 C 3.677314 4.447529 5.913080 4.281672 2.220235 19 C 4.428747 4.394622 2.447022 4.838494 5.817748 20 C 4.743183 4.798096 2.435651 4.690823 6.173753 21 C 4.908805 2.534343 3.634431 6.131023 5.437109 22 C 3.915861 4.591313 6.199821 4.752885 2.436930 23 C 5.063108 5.076352 2.789100 5.180205 6.522413 24 C 4.944727 5.565168 7.049312 5.337744 3.586704 25 C 5.647762 3.482865 4.230570 6.577860 6.158294 26 C 6.169479 6.707323 8.342666 6.602230 4.727624 27 C 5.224437 5.801298 7.058301 5.391876 4.123072 28 C 7.360381 7.830094 9.444384 7.679149 5.974444 29 C 6.585158 7.066686 8.326636 6.662310 5.506886 30 C 7.541999 7.989963 9.440529 7.708108 6.303167 31 C 8.921024 9.314659 10.743305 9.019289 7.718508 32 H 1.092440 2.818192 2.632069 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584237 34 H 2.763592 1.088427 2.829346 4.234780 3.124228 35 H 2.166123 4.184942 3.545960 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421531 2.732426 3.781750 3.762088 39 H 3.769771 3.874666 2.128794 3.657340 4.961791 40 H 5.135175 5.076603 3.422168 5.610740 6.452104 41 H 5.629615 5.706794 3.420859 5.400960 7.035450 42 H 5.100020 2.872167 3.948746 6.410294 5.617544 43 H 4.949695 5.471049 7.202028 5.791722 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997886 45 H 6.352802 6.889988 8.610547 6.900627 4.854694 46 H 4.573724 5.193796 6.211204 4.641296 3.716933 47 H 8.298171 8.735658 10.428520 8.649616 6.869484 48 H 7.048104 7.490948 8.572896 6.996065 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828712 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770544 4.311581 6.817361 4.527917 4.993322 22 C 6.655308 7.304539 1.365202 8.002884 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911155 7.809538 1.474491 9.261409 9.175917 25 C 4.891862 4.334083 7.260523 5.559532 5.060138 26 C 9.121508 9.165385 2.508653 10.484635 10.527537 27 C 8.106977 7.588390 2.483274 9.410389 8.960100 28 C 10.315347 10.158977 3.777490 11.671998 11.535152 29 C 9.426484 8.755981 3.761400 10.713392 10.118212 30 C 10.455546 9.979252 4.268880 11.779439 11.353155 31 C 11.805003 11.200675 5.702461 13.114964 12.565616 32 H 2.729750 3.852391 4.308330 3.955248 4.813360 33 H 4.129991 4.489637 3.627302 5.458383 5.741183 34 H 2.885647 4.120916 4.780931 4.156785 5.109400 35 H 4.551914 3.852936 4.097886 5.573268 5.002624 36 H 3.361489 3.016063 5.347729 4.144487 3.856220 37 H 4.532276 4.639143 4.297102 5.493853 5.581736 38 H 4.018288 2.897634 4.945044 5.073153 4.216857 39 H 3.347142 1.082491 6.631364 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711093 4.810496 7.082697 4.396824 5.373127 43 H 7.574988 8.343805 2.209195 8.910942 9.590542 44 H 5.775758 4.881634 7.971026 6.339224 5.513379 45 H 9.244658 9.555651 2.738131 10.608521 10.890625 46 H 7.344167 6.628523 2.670667 8.604228 7.990015 47 H 11.246479 11.188683 4.651205 12.611117 12.563069 48 H 9.763952 8.836360 4.628265 10.997767 10.167151 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064788 8.843783 0.000000 24 C 7.802309 2.535992 9.801303 0.000000 25 C 2.091251 7.685077 5.607201 7.944953 0.000000 26 C 8.860766 3.022856 11.099303 1.399540 9.080843 27 C 7.936814 3.768115 9.760561 1.398756 7.720682 28 C 9.888748 4.404175 12.203762 2.419884 9.895941 29 C 9.067222 4.948843 10.994799 2.420110 8.659441 30 C 9.985028 5.207664 12.159768 2.794542 9.706854 31 C 11.210618 6.617583 13.435053 4.228140 10.781455 32 H 4.949341 4.215000 4.827113 5.691299 6.038673 33 H 3.193497 3.840121 6.118095 4.646334 3.874323 34 H 2.645576 4.612643 5.095264 6.041774 4.138875 35 H 6.409984 4.863144 5.732626 4.903165 6.530400 36 H 6.161581 5.777404 4.325826 6.400537 6.584980 37 H 7.010153 4.625228 5.933982 5.362618 7.595334 38 H 3.695427 5.686343 5.117750 5.629172 3.157136 39 H 4.696124 7.296696 3.367186 7.442489 4.277552 40 H 5.036506 8.496842 2.160048 9.970514 6.306266 41 H 5.777100 9.441134 2.140363 9.854995 5.525638 42 H 1.080579 6.939699 5.170024 8.183462 3.150172 43 H 7.619121 1.079313 9.814889 2.940431 8.493809 44 H 3.135821 8.508939 6.193687 8.515216 1.080719 45 H 9.031107 2.725888 11.340417 2.160181 9.479175 46 H 7.315870 4.032309 8.856800 2.142823 6.987122 47 H 10.751024 5.063623 13.193131 3.402070 10.820695 48 H 9.376431 5.889394 11.147967 3.402579 8.736890 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143109 8.073158 7.520613 8.388542 33 H 5.737178 4.932132 6.831371 6.168583 7.019960 34 H 7.075870 6.484007 8.289670 7.789222 8.607687 35 H 6.228327 4.705071 7.171101 5.889992 7.028781 36 H 7.682948 6.378102 8.743803 7.617253 8.718048 37 H 6.505444 5.570989 7.606685 6.820922 7.747063 38 H 6.959856 5.265370 7.809261 6.338706 7.541540 39 H 8.828306 7.042247 9.714183 8.117326 9.400678 40 H 11.134241 10.228521 12.370562 11.558875 12.568286 41 H 11.231738 9.510612 12.167560 10.591839 11.879299 42 H 9.171204 8.481522 10.279417 9.667335 10.508072 43 H 2.911878 4.308463 4.245221 5.306976 5.283365 44 H 9.651396 8.140507 10.355397 8.957780 10.039824 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261688 0.000000 34 H 9.971772 2.607927 1.776995 0.000000 35 H 8.275536 3.056800 4.260236 4.741854 0.000000 36 H 10.002453 2.497681 4.720024 4.531788 1.773557 37 H 9.062125 2.474144 4.856484 4.875069 1.772128 38 H 8.709865 4.038313 2.607910 3.470406 3.481982 39 H 10.552864 4.316412 4.532601 4.583820 3.554037 40 H 13.930726 4.477542 6.132900 4.634449 6.440774 41 H 13.029248 5.793650 6.596469 6.109990 5.567823 42 H 11.780006 4.913401 3.572570 2.544425 6.844849 43 H 6.622371 5.148459 4.681887 5.396941 5.917520 44 H 11.016951 6.969710 4.771450 5.191000 7.127661 45 H 4.579729 6.834850 5.941175 7.096610 6.686540 46 H 4.594104 5.578118 4.441499 5.976125 3.856670 47 H 2.673828 8.949031 7.719899 9.129448 8.186927 48 H 2.673286 8.049715 6.655107 8.309823 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816387 0.000000 39 H 3.172090 4.713898 2.411614 0.000000 40 H 4.945656 6.135933 6.050700 4.946158 0.000000 41 H 4.526600 6.290906 4.766487 2.496798 4.293169 42 H 6.431113 7.187113 4.525691 5.368895 4.686315 43 H 6.811405 5.584011 6.681921 8.357019 9.336754 44 H 7.267921 8.342358 3.680391 4.659994 7.120911 45 H 7.986546 6.708189 7.486719 9.330537 11.168728 46 H 5.554956 4.968874 4.350233 6.025484 9.475618 47 H 9.725724 8.515291 8.840217 10.770715 13.271296 48 H 7.866939 7.239292 6.419503 8.091032 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245824 0.000000 43 H 10.485731 7.604726 0.000000 44 H 5.789357 4.165970 9.320113 0.000000 45 H 11.665532 9.218045 2.251060 10.132367 0.000000 46 H 8.494199 7.927786 4.779872 7.380580 4.288990 47 H 13.217116 11.093123 4.694035 11.287979 2.451716 48 H 10.537398 10.067846 6.327539 8.914834 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718472057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3513 3298. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000666 -0.000003526 -0.000002412 2 9 0.000000502 -0.000002554 -0.000000471 3 9 -0.000000360 0.000001662 0.000000449 4 8 -0.000000276 0.000001699 0.000000696 5 7 0.000000194 -0.000001159 0.000003481 6 7 -0.000000025 -0.000000364 -0.000001628 7 7 -0.000000154 0.000000554 0.000004448 8 7 0.000000070 -0.000001144 0.000006128 9 7 -0.000000523 0.000002459 -0.000000816 10 6 -0.000000079 0.000000130 0.000000338 11 6 0.000000184 -0.000000494 -0.000001755 12 6 0.000000257 -0.000001438 0.000001573 13 6 -0.000000128 0.000000537 0.000000319 14 6 -0.000000167 0.000001228 -0.000003183 15 6 0.000000364 -0.000001152 -0.000002051 16 6 0.000000226 -0.000000787 0.000000011 17 6 -0.000000589 0.000002312 0.000000598 18 6 0.000000395 -0.000001468 -0.000001964 19 6 -0.000000029 -0.000000485 -0.000000123 20 6 -0.000000506 0.000002717 0.000000812 21 6 0.000000255 -0.000001986 0.000004574 22 6 0.000000667 -0.000003115 -0.000002375 23 6 -0.000000140 0.000001316 0.000000503 24 6 0.000000151 -0.000000581 -0.000001674 25 6 -0.000000283 0.000000406 0.000006040 26 6 0.000000365 -0.000001507 -0.000002114 27 6 -0.000000230 0.000001193 -0.000001129 28 6 0.000000142 -0.000000793 -0.000001786 29 6 -0.000000410 0.000001973 -0.000000898 30 6 -0.000000172 0.000001002 -0.000001240 31 6 -0.000000218 0.000001917 -0.000001082 32 1 0.000000349 -0.000001487 -0.000002250 33 1 0.000000281 -0.000001635 0.000001639 34 1 0.000000502 -0.000002766 0.000001184 35 1 -0.000000380 0.000002300 -0.000002772 36 1 -0.000000275 0.000001788 -0.000003110 37 1 -0.000000052 0.000000801 -0.000004586 38 1 -0.000000404 0.000001849 0.000002086 39 1 -0.000000666 0.000003384 0.000000984 40 1 0.000000338 -0.000001569 -0.000000254 41 1 -0.000000825 0.000004084 0.000001094 42 1 0.000000516 -0.000003318 0.000004247 43 1 0.000000917 -0.000004316 -0.000002589 44 1 -0.000000442 0.000001450 0.000007066 45 1 0.000000636 -0.000002945 -0.000002588 46 1 -0.000000353 0.000001968 -0.000000812 47 1 0.000000356 -0.000001543 -0.000002176 48 1 -0.000000647 0.000003401 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007066 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000081 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= 2.59D-11 DEPred=-4.70D-11 R=-5.51D-01 Trust test=-5.51D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00279 0.00295 0.00356 0.00554 Eigenvalues --- 0.00738 0.01015 0.01312 0.01456 0.01527 Eigenvalues --- 0.01806 0.01833 0.01930 0.02104 0.02118 Eigenvalues --- 0.02172 0.02178 0.02195 0.02211 0.02220 Eigenvalues --- 0.02220 0.02235 0.02238 0.02253 0.02266 Eigenvalues --- 0.02275 0.02305 0.02312 0.02326 0.02485 Eigenvalues --- 0.02529 0.02570 0.02946 0.03900 0.03969 Eigenvalues --- 0.04870 0.04933 0.05495 0.05582 0.05664 Eigenvalues --- 0.05711 0.05881 0.06714 0.06815 0.07186 Eigenvalues --- 0.07779 0.08203 0.08467 0.09390 0.12693 Eigenvalues --- 0.14964 0.15589 0.15953 0.15970 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16027 0.16069 0.16424 0.16558 0.17071 Eigenvalues --- 0.18249 0.19138 0.19957 0.22055 0.22330 Eigenvalues --- 0.22773 0.23242 0.23363 0.24070 0.24226 Eigenvalues --- 0.24343 0.24594 0.24782 0.24844 0.25004 Eigenvalues --- 0.25126 0.25780 0.25828 0.26351 0.27443 Eigenvalues --- 0.28158 0.28648 0.29392 0.30870 0.31284 Eigenvalues --- 0.32173 0.32816 0.33900 0.34581 0.34711 Eigenvalues --- 0.34735 0.34806 0.34925 0.35231 0.35253 Eigenvalues --- 0.35516 0.35538 0.35557 0.35588 0.35625 Eigenvalues --- 0.35716 0.35766 0.35947 0.36022 0.36157 Eigenvalues --- 0.36508 0.40476 0.42173 0.42737 0.43109 Eigenvalues --- 0.43450 0.44536 0.45475 0.46062 0.46573 Eigenvalues --- 0.47004 0.47147 0.47705 0.47919 0.48156 Eigenvalues --- 0.48609 0.49280 0.50203 0.51629 0.52874 Eigenvalues --- 0.53029 0.54045 0.55811 0.56353 0.61314 Eigenvalues --- 0.65722 0.66387 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.08220466D-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: 0.58678 0.41322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.731606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737064 2.564737 2 9 0 -3.544781 -1.107366 1.738455 3 9 0 -7.011336 -1.099636 -1.401434 4 8 0 -0.866042 0.263497 -1.274682 5 7 0 -2.120270 2.042332 0.700341 6 7 0 1.542526 -1.025591 0.240072 7 7 0 -1.828662 2.733633 -0.426315 8 7 0 -3.467608 3.764076 0.718056 9 7 0 8.636038 0.981129 -1.648131 10 6 0 -1.556168 -0.220552 -0.145395 11 6 0 -0.890702 -1.571301 0.260469 12 6 0 -1.423965 0.804108 1.004496 13 6 0 -3.034903 -0.459607 -0.480261 14 6 0 -0.808299 -2.532551 -0.929246 15 6 0 0.475833 -1.395605 0.874111 16 6 0 -3.959174 -0.888795 0.467913 17 6 0 -3.520962 -0.258236 -1.770971 18 6 0 2.648814 -0.981797 1.064799 19 6 0 -5.295035 -1.111727 0.193876 20 6 0 -4.854965 -0.468478 -2.098807 21 6 0 -3.099389 2.671302 1.364272 22 6 0 2.405625 -1.334663 2.360993 23 6 0 -5.718570 -0.891587 -1.105086 24 6 0 3.945441 -0.568350 0.497398 25 6 0 -2.664446 3.753310 -0.371646 26 6 0 5.125021 -0.624054 1.248529 27 6 0 4.006337 -0.107682 -0.821918 28 6 0 6.332201 -0.226185 0.702668 29 6 0 5.208922 0.291817 -1.378944 30 6 0 6.379052 0.234977 -0.616905 31 6 0 7.627764 0.647619 -1.187559 32 1 0 -1.534385 -2.011841 1.025336 33 1 0 -0.367363 1.031246 1.152875 34 1 0 -1.840876 0.414381 1.931303 35 1 0 -0.152131 -2.126604 -1.698674 36 1 0 -1.796698 -2.698732 -1.361667 37 1 0 -0.410319 -3.496104 -0.604029 38 1 0 -1.061908 1.216706 -1.353997 39 1 0 -2.822818 0.065057 -2.532458 40 1 0 -5.975419 -1.444177 0.967227 41 1 0 -5.224017 -0.310134 -3.104707 42 1 0 -3.501646 2.306745 2.298584 43 1 0 3.091896 -1.375269 3.193038 44 1 0 -2.689594 4.510791 -1.142064 45 1 0 5.107736 -0.987278 2.269388 46 1 0 3.094602 -0.066084 -1.404047 47 1 0 7.240178 -0.273777 1.292393 48 1 0 5.246052 0.648920 -2.401604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739298 4.677174 0.000000 4 O 4.621148 4.258392 6.295938 0.000000 5 N 5.098855 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304011 8.710257 3.123688 4.800007 7 N 5.965156 4.731234 6.519579 2.783511 1.353619 8 N 7.173638 4.977762 6.380120 4.795123 2.186329 9 N 9.344852 12.814177 15.787044 9.536455 11.060724 10 C 3.868215 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690268 2.947930 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913773 14 C 3.907563 4.078739 6.383876 2.817897 5.030544 15 C 1.746420 4.122561 7.830926 3.028294 4.311538 16 C 5.224237 1.354168 3.585332 3.732543 3.468010 17 C 6.263107 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231389 9.970691 4.402061 5.658829 19 C 6.523389 2.334337 2.343256 4.864554 4.503746 20 C 7.400926 4.104795 2.352578 4.138415 4.649511 21 C 5.974335 3.823182 6.096919 4.213008 1.339807 22 C 1.715954 5.987199 10.143483 5.145489 5.886050 23 C 7.484983 3.585755 1.342516 4.990993 4.981486 24 C 3.981276 7.611451 11.132779 5.194478 6.606791 25 C 7.101061 5.371563 6.595983 4.028464 2.091107 26 C 4.702331 8.697074 12.431398 6.561035 7.739791 27 C 4.972724 8.035812 11.077406 4.907428 6.668969 28 C 6.075435 9.970161 13.536622 7.480936 8.751596 29 C 6.288949 9.396979 12.299242 6.075925 7.816955 30 C 6.760022 10.287471 13.479583 7.274948 8.788637 31 C 8.189624 11.681922 14.744555 8.502933 10.026642 32 H 2.768343 2.316960 6.059564 3.303623 4.109160 33 H 3.302336 3.874603 7.430176 2.594446 2.073587 34 H 3.426755 2.292641 6.335065 3.354312 2.059989 35 H 4.375188 4.935866 6.942025 2.530221 5.197005 36 H 4.777780 3.898589 5.454461 3.106202 5.180179 37 H 3.805479 4.584556 7.067697 3.846045 5.941345 38 H 5.231089 4.596654 6.384620 0.976351 2.453995 39 H 6.480289 4.487372 4.492150 2.334599 3.854112 40 H 6.918759 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761302 5.444790 42 H 5.873655 3.460024 6.132820 4.887688 2.128966 43 H 2.451548 6.799491 11.102272 6.189616 6.712690 44 H 8.037845 6.371219 7.086721 4.624114 3.132391 45 H 4.431611 8.669623 12.663311 7.057683 7.992779 46 H 4.903115 7.418962 10.158652 3.976438 6.005727 47 H 6.773650 10.826319 14.527366 8.519937 9.660893 48 H 7.111389 9.874380 12.421809 6.227053 8.113344 6 7 8 9 10 6 N 0.000000 7 N 5.093206 0.000000 8 N 6.947720 2.248898 0.000000 9 N 7.609872 10.680545 12.642859 0.000000 10 C 3.224682 2.979996 4.502934 10.372238 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568222 2.435994 3.608315 10.405356 1.545851 13 C 4.668198 3.413899 4.411654 11.817381 1.534907 14 C 3.027310 5.387650 7.030863 10.102388 2.553247 15 C 1.294894 4.904326 6.495952 8.865637 2.559135 16 C 5.508114 4.296592 4.685447 12.907889 2.568488 17 C 5.502004 3.690970 4.730443 12.220629 2.550360 18 C 1.380567 6.006300 7.749462 6.860023 4.441389 19 C 6.838260 5.214132 5.233326 14.207316 3.858552 20 C 6.834370 4.712669 5.270103 13.576142 3.841790 21 C 6.039720 2.196551 1.321868 12.233213 3.608801 22 C 2.310578 6.499947 7.949292 7.762346 4.818613 23 C 7.385860 5.360441 5.483235 14.486433 4.323990 24 C 2.459530 6.715400 8.589057 5.385711 5.549941 25 C 6.396148 1.319570 1.353749 11.705355 4.131713 26 C 3.743326 7.901448 9.662834 4.826437 6.836968 27 C 2.835621 6.502060 8.556979 4.827242 5.604631 28 C 4.877913 8.754131 10.581053 3.505928 7.933827 29 C 4.218915 7.509831 9.577900 3.506099 6.895695 30 C 5.071038 8.581735 10.544827 2.591169 7.962257 31 C 6.470540 9.713647 11.681222 1.157571 9.283557 32 H 3.325163 4.971258 6.098605 10.933563 2.140046 33 H 2.951519 2.743603 4.155592 9.429177 2.160037 34 H 4.047368 3.307180 3.916463 11.085994 2.190177 35 H 2.800504 5.296372 7.178654 9.321613 2.831436 36 H 4.063912 5.512394 6.991786 11.066409 2.771019 37 H 3.260298 6.391627 7.987812 10.147529 3.500365 38 H 3.788407 1.936381 4.070613 9.705265 1.941835 39 H 5.285136 3.541960 4.966320 11.529380 2.717360 40 H 7.564619 6.049103 5.785940 15.040508 4.718577 41 H 7.581922 5.288359 5.856422 13.996075 4.713669 42 H 6.386361 3.225862 2.150125 12.831882 4.018103 43 H 3.353033 7.361704 8.692842 7.728327 5.838065 44 H 7.104412 2.100426 2.150102 11.873691 4.966247 45 H 4.102477 8.320193 9.925649 5.627655 7.129282 46 H 2.456161 5.747426 7.888983 5.644798 4.820553 47 H 5.842588 9.707848 11.458219 3.488538 8.913235 48 H 4.847530 7.635402 9.765467 3.488565 7.219187 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905342 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095339 1.391945 3.818638 4.482314 17 C 3.573396 3.637195 1.393821 3.638620 4.925895 18 C 3.677313 4.447541 5.913082 4.281668 2.220235 19 C 4.428746 4.394623 2.447022 4.838486 5.817751 20 C 4.743183 4.798096 2.435651 4.690818 6.173752 21 C 4.908804 2.534343 3.634426 6.131019 5.437113 22 C 3.915861 4.591317 6.199822 4.752885 2.436930 23 C 5.063108 5.076352 2.789100 5.180198 6.522414 24 C 4.944727 5.565187 7.049315 5.337737 3.586703 25 C 5.647762 3.482865 4.230568 6.577860 6.158294 26 C 6.169478 6.707341 8.342669 6.602223 4.727624 27 C 5.224436 5.801322 7.058303 5.391867 4.123072 28 C 7.360381 7.830116 9.444387 7.679141 5.974444 29 C 6.585158 7.066712 8.326640 6.662299 5.506885 30 C 7.541998 7.989989 9.440533 7.708098 6.303167 31 C 8.921023 9.314687 10.743309 9.019277 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584240 34 H 2.763594 1.088427 2.829346 4.234780 3.124235 35 H 2.166123 4.184944 3.545953 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717031 38 H 3.226266 2.421531 2.732425 3.781753 3.762085 39 H 3.769772 3.874665 2.128794 3.657341 4.961789 40 H 5.135175 5.076604 3.422168 5.610731 6.452107 41 H 5.629616 5.706792 3.420859 5.400957 7.035449 42 H 5.100018 2.872167 3.948738 6.410288 5.617549 43 H 4.949695 5.471052 7.202030 5.791722 3.495944 44 H 6.495764 4.466434 5.026139 7.293369 6.997886 45 H 6.352802 6.890002 8.610550 6.900623 4.854694 46 H 4.573723 5.193820 6.211206 4.641285 3.716932 47 H 8.298171 8.735679 10.428524 8.649607 6.869484 48 H 7.048103 7.490976 8.572900 6.996053 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770540 4.311573 6.817379 4.527912 4.993313 22 C 6.655315 7.304537 1.365202 8.002891 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809535 1.474491 9.261413 9.175914 25 C 4.891862 4.334078 7.260534 5.559532 5.060133 26 C 9.121516 9.165383 2.508653 10.484641 10.527535 27 C 8.106982 7.588386 2.483274 9.410392 8.960094 28 C 10.315355 10.158974 3.777490 11.672004 11.535149 29 C 9.426490 8.755977 3.761400 10.713395 10.118205 30 C 10.455553 9.979249 4.268880 11.779443 11.353150 31 C 11.805011 11.200672 5.702461 13.114969 12.565611 32 H 2.729753 3.852396 4.308330 3.955252 4.813365 33 H 4.129991 4.489636 3.627317 5.458384 5.741182 34 H 2.885648 4.120915 4.780947 4.156787 5.109400 35 H 4.551905 3.852928 4.097884 5.573256 5.002613 36 H 3.361478 3.016064 5.347726 4.144474 3.856217 37 H 4.532272 4.639143 4.297094 5.493848 5.581735 38 H 4.018288 2.897632 4.945043 5.073152 4.216855 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711086 4.810486 7.082718 4.396815 5.373116 43 H 7.574995 8.343803 2.209195 8.910951 9.590542 44 H 5.775758 4.881630 7.971033 6.339224 5.513375 45 H 9.244666 9.555650 2.738131 10.608529 10.890624 46 H 7.344170 6.628518 2.670667 8.604228 7.990008 47 H 11.246487 11.188681 4.651205 12.611124 12.563065 48 H 9.763958 8.836355 4.628264 10.997769 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880871 0.000000 23 C 5.064781 8.843787 0.000000 24 C 7.802336 2.535992 9.801303 0.000000 25 C 2.091251 7.685077 5.607198 7.944972 0.000000 26 C 8.860795 3.022856 11.099304 1.399540 9.080864 27 C 7.936846 3.768115 9.760559 1.398756 7.720709 28 C 9.888784 4.404176 12.203763 2.419884 9.895968 29 C 9.067261 4.948843 10.994796 2.420110 8.659475 30 C 9.985068 5.207664 12.159766 2.794542 9.706888 31 C 11.210662 6.617583 13.435051 4.228140 10.781494 32 H 4.949337 4.215001 4.827118 5.691298 6.038672 33 H 3.193499 3.840123 6.118095 4.646358 3.874324 34 H 2.645576 4.612652 5.095265 6.041796 4.138875 35 H 6.409981 4.863145 5.732614 4.903160 6.530399 36 H 6.161575 5.777404 4.325817 6.400531 6.584981 37 H 7.010150 4.625227 5.933979 5.362604 7.595334 38 H 3.695424 5.686337 5.117749 5.629177 3.157134 39 H 4.696116 7.296691 3.367186 7.442483 4.277546 40 H 5.036503 8.496851 2.160048 9.970520 6.306266 41 H 5.777091 9.441133 2.140363 9.854988 5.525632 42 H 1.080579 6.939712 5.170014 8.183492 3.150172 43 H 7.619129 1.079313 9.814894 2.940431 8.493808 44 H 3.135821 8.508937 6.193686 8.515233 1.080719 45 H 9.031131 2.725889 11.340420 2.160181 9.479190 46 H 7.315900 4.032309 8.856796 2.142823 6.987149 47 H 10.751060 5.063624 13.193132 3.402070 10.820722 48 H 9.376472 5.889394 11.147962 3.402579 8.736929 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143108 8.073157 7.520611 8.388541 33 H 5.737200 4.932162 6.831397 6.168616 7.019992 34 H 7.075892 6.484032 8.289696 7.789250 8.607715 35 H 6.228322 4.705061 7.171094 5.889981 7.028772 36 H 7.682943 6.378094 8.743796 7.617243 8.718039 37 H 6.505431 5.570972 7.606668 6.820902 7.747043 38 H 6.959859 5.265380 7.809268 6.338719 7.541550 39 H 8.828300 7.042240 9.714177 8.117319 9.400671 40 H 11.134250 10.228525 12.370571 11.558879 12.568293 41 H 11.231732 9.510602 12.167553 10.591829 11.879290 42 H 9.171237 8.481557 10.279457 9.667375 10.508115 43 H 2.911879 4.308463 4.245222 5.306976 5.283365 44 H 9.651414 8.140533 10.355422 8.957813 10.039856 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339476 3.261684 0.000000 34 H 9.971802 2.607924 1.776995 0.000000 35 H 8.275525 3.056800 4.260243 4.741856 0.000000 36 H 10.002443 2.497681 4.720027 4.531785 1.773557 37 H 9.062104 2.474145 4.856486 4.875069 1.772128 38 H 8.709878 4.038313 2.607910 3.470405 3.481985 39 H 10.552857 4.316417 4.532599 4.583820 3.554032 40 H 13.930733 4.477544 6.132901 4.634451 6.440763 41 H 13.029238 5.793655 6.596468 6.109989 5.567812 42 H 11.780054 4.913396 3.572572 2.544424 6.844845 43 H 6.622372 5.148460 4.681886 5.396949 5.917522 44 H 11.016989 6.969710 4.771450 5.191000 7.127660 45 H 4.579729 6.834849 5.941191 7.096629 6.686537 46 H 4.594104 5.578118 4.441530 5.976149 3.856659 47 H 2.673828 8.949030 7.719924 9.129474 8.186920 48 H 2.673286 8.049714 6.655143 8.309852 6.110485 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816389 0.000000 39 H 3.172098 4.713900 2.411611 0.000000 40 H 4.945641 6.135927 6.050700 4.946158 0.000000 41 H 4.526600 6.290905 4.766485 2.496797 4.293169 42 H 6.431103 7.187108 4.525688 5.368886 4.686308 43 H 6.811406 5.584011 6.681913 8.357014 9.336766 44 H 7.267923 8.342358 3.680390 4.659988 7.120913 45 H 7.986541 6.708179 7.486720 9.330531 11.168738 46 H 5.554948 4.968857 4.350245 6.025477 9.475620 47 H 9.725716 8.515275 8.840223 10.770709 13.271306 48 H 7.866929 7.239270 6.419519 8.091025 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245812 0.000000 43 H 10.485730 7.604740 0.000000 44 H 5.789351 4.165970 9.320110 0.000000 45 H 11.665528 9.218074 2.251061 10.132380 0.000000 46 H 8.494188 7.927817 4.779871 7.380606 4.288990 47 H 13.217109 11.093164 4.694036 11.288004 2.451716 48 H 10.537386 10.067888 6.327539 8.914873 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714080668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3601 844. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2361 2255. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000663 -0.000003444 -0.000002474 2 9 0.000000527 -0.000002510 -0.000000511 3 9 -0.000000407 0.000001684 0.000000466 4 8 -0.000000261 0.000001680 0.000000610 5 7 0.000000009 -0.000001083 0.000003579 6 7 0.000000088 -0.000000223 -0.000001671 7 7 -0.000000198 0.000000458 0.000004194 8 7 0.000000174 -0.000001173 0.000006212 9 7 -0.000000436 0.000002586 -0.000000827 10 6 -0.000000046 0.000000089 0.000000296 11 6 0.000000090 -0.000000345 -0.000001758 12 6 0.000000211 -0.000001506 0.000001533 13 6 -0.000000222 0.000000524 0.000000279 14 6 -0.000000168 0.000001205 -0.000003237 15 6 0.000000385 -0.000001359 -0.000001936 16 6 0.000000213 -0.000000810 0.000000053 17 6 -0.000000510 0.000002276 0.000000650 18 6 0.000000229 -0.000001412 -0.000001940 19 6 0.000000036 -0.000000435 -0.000000018 20 6 -0.000000534 0.000002706 0.000000768 21 6 0.000000362 -0.000002016 0.000004755 22 6 0.000000745 -0.000003313 -0.000002331 23 6 -0.000000175 0.000001337 0.000000438 24 6 0.000000162 -0.000000580 -0.000001705 25 6 -0.000000259 0.000000449 0.000006042 26 6 0.000000464 -0.000001613 -0.000002102 27 6 -0.000000211 0.000001289 -0.000001225 28 6 0.000000145 -0.000000783 -0.000001876 29 6 -0.000000315 0.000002021 -0.000000789 30 6 -0.000000099 0.000001086 -0.000001325 31 6 -0.000000522 0.000001747 -0.000000963 32 1 0.000000348 -0.000001505 -0.000002242 33 1 0.000000282 -0.000001601 0.000001656 34 1 0.000000490 -0.000002773 0.000001195 35 1 -0.000000385 0.000002302 -0.000002749 36 1 -0.000000263 0.000001799 -0.000003099 37 1 -0.000000062 0.000000804 -0.000004575 38 1 -0.000000352 0.000001840 0.000002095 39 1 -0.000000656 0.000003321 0.000000990 40 1 0.000000319 -0.000001538 -0.000000248 41 1 -0.000000834 0.000004071 0.000001076 42 1 0.000000551 -0.000003253 0.000004245 43 1 0.000000924 -0.000004317 -0.000002609 44 1 -0.000000446 0.000001443 0.000007031 45 1 0.000000629 -0.000003008 -0.000002598 46 1 -0.000000349 0.000001993 -0.000000793 47 1 0.000000352 -0.000001575 -0.000002167 48 1 -0.000000685 0.000003464 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007031 RMS 0.000001922 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 0.000000074 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= -1.18D-11 DEPred=-1.73D-11 R= 6.83D-01 Trust test= 6.83D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00296 0.00325 0.00403 0.00542 Eigenvalues --- 0.00805 0.01015 0.01293 0.01455 0.01497 Eigenvalues --- 0.01820 0.01836 0.01959 0.02090 0.02123 Eigenvalues --- 0.02171 0.02176 0.02179 0.02211 0.02215 Eigenvalues --- 0.02224 0.02229 0.02237 0.02248 0.02269 Eigenvalues --- 0.02279 0.02302 0.02311 0.02327 0.02469 Eigenvalues --- 0.02529 0.02611 0.02928 0.03797 0.03915 Eigenvalues --- 0.04655 0.04880 0.05322 0.05558 0.05636 Eigenvalues --- 0.05682 0.05879 0.06674 0.06718 0.07120 Eigenvalues --- 0.07571 0.08080 0.08557 0.09332 0.11784 Eigenvalues --- 0.13744 0.14878 0.15446 0.15957 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16023 0.16071 0.16124 0.16583 0.16869 Eigenvalues --- 0.17637 0.18728 0.20027 0.21935 0.22032 Eigenvalues --- 0.22432 0.22730 0.23160 0.23596 0.24109 Eigenvalues --- 0.24187 0.24557 0.24776 0.24850 0.24977 Eigenvalues --- 0.25064 0.25610 0.25856 0.26317 0.27201 Eigenvalues --- 0.27606 0.28604 0.29381 0.30226 0.31274 Eigenvalues --- 0.31828 0.32592 0.34006 0.34575 0.34705 Eigenvalues --- 0.34737 0.34791 0.34959 0.35098 0.35181 Eigenvalues --- 0.35268 0.35513 0.35535 0.35559 0.35626 Eigenvalues --- 0.35712 0.35740 0.35799 0.35992 0.36153 Eigenvalues --- 0.36478 0.39887 0.41352 0.42194 0.42746 Eigenvalues --- 0.43198 0.43967 0.45062 0.45904 0.46212 Eigenvalues --- 0.46944 0.47123 0.47564 0.47786 0.48084 Eigenvalues --- 0.48410 0.48833 0.50038 0.50660 0.51593 Eigenvalues --- 0.52607 0.53434 0.54884 0.56342 0.61373 Eigenvalues --- 0.65350 0.65887 1.29041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.37975498D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80704 0.19296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 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-0.00205 D99 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01243 0.00000 0.00000 0.00000 0.00000 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 -0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.540887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749999 -1.737093 2.564721 2 9 0 -3.544766 -1.107354 1.738464 3 9 0 -7.011358 -1.099603 -1.401384 4 8 0 -0.866047 0.263470 -1.274709 5 7 0 -2.120240 2.042324 0.700321 6 7 0 1.542521 -1.025610 0.240061 7 7 0 -1.828646 2.733613 -0.426346 8 7 0 -3.467554 3.764086 0.718053 9 7 0 8.636024 0.981198 -1.648087 10 6 0 -1.556166 -0.220569 -0.145412 11 6 0 -0.890707 -1.571321 0.260450 12 6 0 -1.423943 0.804094 1.004473 13 6 0 -3.034907 -0.459613 -0.480262 14 6 0 -0.808308 -2.532569 -0.929266 15 6 0 0.475828 -1.395632 0.874095 16 6 0 -3.959171 -0.888785 0.467926 17 6 0 -3.520979 -0.258245 -1.770968 18 6 0 2.648806 -0.981814 1.064793 19 6 0 -5.295038 -1.111704 0.193907 20 6 0 -4.854988 -0.468474 -2.098787 21 6 0 -3.099335 2.671312 1.364270 22 6 0 2.405613 -1.334687 2.360985 23 6 0 -5.718586 -0.891567 -1.105052 24 6 0 3.945432 -0.568353 0.497400 25 6 0 -2.664415 3.753302 -0.371666 26 6 0 5.125008 -0.624045 1.248540 27 6 0 4.006332 -0.107680 -0.821914 28 6 0 6.332186 -0.226158 0.702690 29 6 0 5.208917 0.291835 -1.378930 30 6 0 6.379041 0.235009 -0.616881 31 6 0 7.627752 0.647671 -1.187525 32 1 0 -1.534393 -2.011860 1.025316 33 1 0 -0.367337 1.031224 1.152839 34 1 0 -1.840846 0.414375 1.931286 35 1 0 -0.152136 -2.126626 -1.698692 36 1 0 -1.796707 -2.698743 -1.361690 37 1 0 -0.410336 -3.496126 -0.604051 38 1 0 -1.061908 1.216680 -1.354026 39 1 0 -2.822840 0.065035 -2.532465 40 1 0 -5.975417 -1.444142 0.967267 41 1 0 -5.224050 -0.310133 -3.104683 42 1 0 -3.501577 2.306769 2.298593 43 1 0 3.091881 -1.375291 3.193033 44 1 0 -2.689570 4.510778 -1.142089 45 1 0 5.107719 -0.987271 2.269398 46 1 0 3.094601 -0.066092 -1.404050 47 1 0 7.240159 -0.273739 1.292421 48 1 0 5.246049 0.648942 -2.401588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418629 0.000000 3 F 8.739282 4.677175 0.000000 4 O 4.621156 4.258392 6.295940 0.000000 5 N 5.098848 3.609360 6.181577 2.939058 0.000000 6 N 2.557018 5.303996 8.710262 3.123693 4.799987 7 N 5.965158 4.731225 6.519566 2.783509 1.353620 8 N 7.173626 4.977763 6.380128 4.795128 2.186329 9 N 9.344851 12.814149 15.787057 9.536451 11.060661 10 C 3.868213 2.879219 5.666505 1.409209 2.480752 11 C 2.833560 3.073079 6.359762 2.392442 3.842352 12 C 3.690262 2.947926 6.374278 2.407943 1.452773 13 C 5.022887 2.366911 4.131611 2.420320 2.913774 14 C 3.907564 4.078753 6.383895 2.817890 5.030544 15 C 1.746420 4.122549 7.830925 3.028301 4.311531 16 C 5.224219 1.354168 3.585332 3.732543 3.468007 17 C 6.263102 3.610770 3.609324 2.750840 3.655401 18 C 2.534896 6.231366 9.970690 4.402067 5.658803 19 C 6.523370 2.334337 2.343256 4.864555 4.503741 20 C 7.400917 4.104795 2.352579 4.138417 4.649511 21 C 5.974320 3.823185 6.096930 4.213014 1.339807 22 C 1.715954 5.987172 10.143472 5.145497 5.886031 23 C 7.484968 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611427 11.132782 5.194481 6.606753 25 C 7.101059 5.371558 6.595977 4.028466 2.091107 26 C 4.702330 8.697044 12.431396 6.561037 7.739747 27 C 4.972724 8.035792 11.077418 4.907429 6.668928 28 C 6.075434 9.970131 13.536624 7.480936 8.751544 29 C 6.288949 9.396958 12.299256 6.075924 7.816907 30 C 6.760021 10.287445 13.479592 7.274946 8.788583 31 C 8.189623 11.681895 14.744566 8.502931 10.026583 32 H 2.768341 2.316961 6.059557 3.303623 4.109165 33 H 3.302337 3.874600 7.430174 2.594446 2.073587 34 H 3.426738 2.292636 6.335062 3.354312 2.059989 35 H 4.375189 4.935878 6.942053 2.530215 5.197003 36 H 4.777781 3.898612 5.454484 3.106187 5.180181 37 H 3.805481 4.584567 7.067712 3.846040 5.941346 38 H 5.231096 4.596652 6.384620 0.976351 2.453997 39 H 6.480289 4.487371 4.492150 2.334601 3.854117 40 H 6.918736 2.572204 2.608139 5.835071 5.204718 41 H 8.358686 5.187642 2.592095 4.761304 5.444791 42 H 5.873632 3.460035 6.132843 4.887696 2.128966 43 H 2.451548 6.799459 11.102257 6.189624 6.712668 44 H 8.037846 6.371212 7.086710 4.624115 3.132392 45 H 4.431610 8.669590 12.663304 7.057686 7.992736 46 H 4.903116 7.418949 10.158669 3.976440 6.005694 47 H 6.773649 10.826285 14.527366 8.519937 9.660838 48 H 7.111389 9.874362 12.421829 6.227051 8.113296 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947699 2.248898 0.000000 9 N 7.609873 10.680493 12.642772 0.000000 10 C 3.224677 2.979993 4.502938 10.372224 0.000000 11 C 2.493755 4.459134 5.942736 10.045719 1.559516 12 C 3.568200 2.435994 3.608315 10.405305 1.545851 13 C 4.668197 3.413892 4.411664 11.817377 1.534907 14 C 3.027317 5.387643 7.030869 10.102409 2.553246 15 C 1.294894 4.904326 6.495945 8.865638 2.559134 16 C 5.508108 4.296583 4.685452 12.907877 2.568487 17 C 5.502011 3.690963 4.730458 12.220640 2.550361 18 C 1.380567 6.006286 7.749429 6.860023 4.441383 19 C 6.838257 5.214120 5.233331 14.207311 3.858552 20 C 6.834378 4.712660 5.270117 13.576159 3.841790 21 C 6.039695 2.196551 1.321868 12.233129 3.608807 22 C 2.310579 6.499941 7.949265 7.762345 4.818608 23 C 7.385863 5.360429 5.483244 14.486441 4.323989 24 C 2.459530 6.715375 8.589009 5.385711 5.549932 25 C 6.396133 1.319570 1.353749 11.705287 4.131714 26 C 3.743327 7.901418 9.662775 4.826437 6.836957 27 C 2.835622 6.502030 8.556930 4.827242 5.604622 28 C 4.877914 8.754094 10.580982 3.505928 7.933815 29 C 4.218916 7.509793 9.577839 3.506099 6.895685 30 C 5.071039 8.581693 10.544755 2.591169 7.962245 31 C 6.470541 9.713599 11.681142 1.157571 9.283544 32 H 3.325163 4.971259 6.098612 10.933566 2.140047 33 H 2.951490 2.743607 4.155588 9.429115 2.160037 34 H 4.047341 3.307181 3.916463 11.085937 2.190177 35 H 2.800511 5.296364 7.178659 9.321635 2.831436 36 H 4.063918 5.512384 6.991796 11.066430 2.771017 37 H 3.260310 6.391622 7.987818 10.147565 3.500365 38 H 3.788407 1.936379 4.070617 9.705246 1.941835 39 H 5.285147 3.541958 4.966337 11.529399 2.717361 40 H 7.564614 6.049090 5.785942 15.040497 4.718576 41 H 7.581933 5.288350 5.856438 13.996102 4.713669 42 H 6.386332 3.225862 2.150125 12.831788 4.018112 43 H 3.353033 7.361697 8.692808 7.728325 5.838060 44 H 7.104402 2.100426 2.150102 11.873628 4.966247 45 H 4.102477 8.320167 9.925591 5.627655 7.129271 46 H 2.456162 5.747401 7.888946 5.644797 4.820547 47 H 5.842589 9.707809 11.458143 3.488538 8.913222 48 H 4.847531 7.635362 9.765406 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075142 0.000000 15 C 1.508258 2.909454 3.877586 2.488723 0.000000 16 C 3.150297 3.095336 1.391945 3.818653 4.482307 17 C 3.573396 3.637196 1.393821 3.638626 4.925898 18 C 3.677314 4.447515 5.913077 4.281676 2.220235 19 C 4.428748 4.394619 2.447022 4.838505 5.817746 20 C 4.743184 4.798095 2.435651 4.690830 6.173754 21 C 4.908808 2.534343 3.634438 6.131028 5.437104 22 C 3.915861 4.591297 6.199815 4.752890 2.436930 23 C 5.063109 5.076349 2.789100 5.180214 6.522412 24 C 4.944727 5.565152 7.049310 5.337749 3.586704 25 C 5.647763 3.482866 4.230568 6.577859 6.158292 26 C 6.169479 6.707302 8.342662 6.602237 4.727624 27 C 5.224438 5.801285 7.058302 5.391880 4.123073 28 C 7.360382 7.830072 9.444380 7.679158 5.974444 29 C 6.585160 7.066671 8.326638 6.662316 5.506886 30 C 7.542000 7.989944 9.440529 7.708116 6.303168 31 C 8.921025 9.314638 10.743304 9.019298 7.718509 32 H 1.092440 2.818196 2.632067 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150933 2.584232 34 H 2.763593 1.088427 2.829346 4.234782 3.124220 35 H 2.166123 4.184939 3.545966 1.089664 2.747348 36 H 2.173305 4.243530 2.706244 1.091575 3.444016 37 H 2.164022 4.701770 4.015484 1.092057 2.717034 38 H 3.226266 2.421531 2.732425 3.781746 3.762091 39 H 3.769771 3.874667 2.128794 3.657340 4.961794 40 H 5.135177 5.076600 3.422168 5.610751 6.452100 41 H 5.629616 5.706793 3.420859 5.400967 7.035452 42 H 5.100025 2.872167 3.948757 6.410302 5.617536 43 H 4.949695 5.471031 7.202020 5.791728 3.495944 44 H 6.495764 4.466435 5.026137 7.293365 6.997886 45 H 6.352803 6.889966 8.610541 6.900636 4.854693 46 H 4.573725 5.193789 6.211209 4.641296 3.716934 47 H 8.298172 8.735633 10.428515 8.649626 6.869484 48 H 7.048106 7.490935 8.572900 6.996069 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635530 6.828714 0.000000 19 C 1.381782 2.781440 7.992495 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770549 4.311589 6.817341 4.527921 4.993329 22 C 6.655297 7.304537 1.365202 8.002874 8.564824 23 C 2.360044 2.382019 8.644629 1.383888 1.382866 24 C 7.911150 7.809542 1.474491 9.261405 9.175922 25 C 4.891858 4.334081 7.260513 5.559526 5.060133 26 C 9.121499 9.165387 2.508653 10.484628 10.527540 27 C 8.106975 7.588398 2.483274 9.410390 8.960110 28 C 10.315339 10.158980 3.777489 11.671992 11.535157 29 C 9.426482 8.755990 3.761400 10.713394 10.118223 30 C 10.455541 9.979259 4.268880 11.779437 11.353164 31 C 11.804998 11.200682 5.702461 13.114963 12.565626 32 H 2.729749 3.852388 4.308329 3.955247 4.813357 33 H 4.129989 4.489636 3.627285 5.458381 5.741182 34 H 2.885645 4.120916 4.780913 4.156783 5.109399 35 H 4.551922 3.852944 4.097891 5.573279 5.002635 36 H 3.361501 3.016065 5.347733 4.144501 3.856227 37 H 4.532283 4.639146 4.297109 5.493863 5.581742 38 H 4.018286 2.897633 4.945044 5.073151 4.216855 39 H 3.347142 1.082491 6.631369 3.863881 2.145305 40 H 2.150119 3.863748 8.637156 1.082366 3.407048 41 H 3.833835 2.163779 8.934067 3.395327 1.083100 42 H 3.711105 4.810509 7.082673 4.396835 5.373141 43 H 7.574974 8.343801 2.209195 8.910929 9.590537 44 H 5.775752 4.881630 7.971019 6.339215 5.513371 45 H 9.244647 9.555651 2.738130 10.608511 10.890625 46 H 7.344169 6.628533 2.670668 8.604233 7.990027 47 H 11.246468 11.188685 4.651205 12.611109 12.563072 48 H 9.763953 8.836371 4.628265 10.997772 10.167165 21 22 23 24 25 21 C 0.000000 22 C 6.880838 0.000000 23 C 5.064793 8.843776 0.000000 24 C 7.802284 2.535992 9.801304 0.000000 25 C 2.091251 7.685064 5.607194 7.944939 0.000000 26 C 8.860733 3.022855 11.099301 1.399540 9.080823 27 C 7.936795 3.768115 9.760567 1.398756 7.720672 28 C 9.888712 4.404174 12.203762 2.419884 9.895917 29 C 9.067199 4.948843 10.994806 2.420110 8.659427 30 C 9.984996 5.207663 12.159772 2.794542 9.706833 31 C 11.210583 6.617582 13.435058 4.228140 10.781431 32 H 4.949347 4.215000 4.827110 5.691299 6.038675 33 H 3.193494 3.840105 6.118093 4.646313 3.874324 34 H 2.645576 4.612621 5.095263 6.041754 4.138875 35 H 6.409986 4.863149 5.732639 4.903172 6.530398 36 H 6.161589 5.777409 4.325838 6.400542 6.584979 37 H 7.010157 4.625237 5.933991 5.362626 7.595333 38 H 3.695430 5.686342 5.117748 5.629171 3.157137 39 H 4.696133 7.296697 3.367186 7.442497 4.277553 40 H 5.036508 8.496829 2.160049 9.970507 6.306258 41 H 5.777107 9.441134 2.140363 9.855003 5.525633 42 H 1.080579 6.939668 5.170037 8.183432 3.150172 43 H 7.619090 1.079313 9.814879 2.940431 8.493791 44 H 3.135821 8.508929 6.193677 8.515206 1.080719 45 H 9.031070 2.725887 11.340412 2.160181 9.479152 46 H 7.315861 4.032310 8.856810 2.142823 6.987120 47 H 10.750982 5.063622 13.193129 3.402070 10.820666 48 H 9.376412 5.889394 11.147977 3.402579 8.736880 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143109 8.073158 7.520613 8.388543 33 H 5.737153 4.932113 6.831344 6.168562 7.019935 34 H 7.075844 6.483992 8.289643 7.789204 8.607663 35 H 6.228336 4.705075 7.171112 5.889999 7.028790 36 H 7.682956 6.378106 8.743812 7.617258 8.718056 37 H 6.505457 5.570995 7.606698 6.820930 7.747074 38 H 6.959852 5.265371 7.809256 6.338706 7.541537 39 H 8.828313 7.042258 9.714192 8.117339 9.400689 40 H 11.134231 10.228520 12.370553 11.558874 12.568281 41 H 11.231745 9.510625 12.167569 10.591855 11.879312 42 H 9.171164 8.481499 10.279374 9.667307 10.508035 43 H 2.911877 4.308463 4.245220 5.306975 5.283363 44 H 9.651379 8.140502 10.355378 8.957770 10.039808 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339416 3.261693 0.000000 34 H 9.971747 2.607932 1.776995 0.000000 35 H 8.275546 3.056800 4.260230 4.741853 0.000000 36 H 10.002462 2.497681 4.720022 4.531792 1.773557 37 H 9.062138 2.474143 4.856482 4.875070 1.772128 38 H 8.709861 4.038314 2.607911 3.470406 3.481978 39 H 10.552876 4.316409 4.532602 4.583822 3.554042 40 H 13.930721 4.477540 6.132897 4.634446 6.440786 41 H 13.029263 5.793646 6.596469 6.109989 5.567834 42 H 11.779965 4.913410 3.572565 2.544425 6.844854 43 H 6.622369 5.148459 4.681869 5.396916 5.917526 44 H 11.016931 6.969711 4.771452 5.191000 7.127657 45 H 4.579729 6.834850 5.941150 7.096582 6.686549 46 H 4.594104 5.578119 4.441487 5.976115 3.856671 47 H 2.673828 8.949031 7.719871 9.129419 8.186938 48 H 2.673286 8.049716 6.655088 8.309808 6.110502 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816384 0.000000 39 H 3.172086 4.713897 2.411614 0.000000 40 H 4.945672 6.135944 6.050698 4.946158 0.000000 41 H 4.526606 6.290911 4.766486 2.496798 4.293170 42 H 6.431127 7.187121 4.525694 5.368908 4.686325 43 H 6.811411 5.584022 6.681918 8.357020 9.336737 44 H 7.267917 8.342356 3.680391 4.659992 7.120902 45 H 7.986554 6.708203 7.486715 9.330541 11.168714 46 H 5.554957 4.968875 4.350238 6.025498 9.475621 47 H 9.725734 8.515306 8.840211 10.770722 13.271285 48 H 7.866944 7.239297 6.419504 8.091047 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245837 0.000000 43 H 10.485728 7.604688 0.000000 44 H 5.789348 4.165970 9.320100 0.000000 45 H 11.665536 9.218000 2.251058 10.132349 0.000000 46 H 8.494214 7.927774 4.779872 7.380582 4.288990 47 H 13.217124 11.093074 4.694033 11.287956 2.451716 48 H 10.537417 10.067823 6.327538 8.914828 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7726788413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3345 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1422 446. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000802 -0.000003765 -0.000002404 2 9 0.000000466 -0.000002577 -0.000000370 3 9 -0.000000193 0.000001694 0.000000507 4 8 -0.000000407 0.000001686 0.000000767 5 7 0.000000165 -0.000001159 0.000003416 6 7 0.000000016 -0.000000444 -0.000001724 7 7 -0.000000037 0.000000528 0.000004440 8 7 0.000000103 -0.000001138 0.000006341 9 7 -0.000000423 0.000002501 -0.000000890 10 6 0.000000008 0.000000366 0.000000159 11 6 0.000000222 -0.000000686 -0.000001742 12 6 0.000000265 -0.000001285 0.000001662 13 6 -0.000000072 0.000000494 0.000000339 14 6 -0.000000154 0.000001204 -0.000003170 15 6 0.000000219 -0.000000851 -0.000002011 16 6 0.000000067 -0.000000777 -0.000000214 17 6 -0.000000546 0.000002308 0.000000636 18 6 0.000000349 -0.000001467 -0.000001916 19 6 0.000000188 -0.000000475 0.000000073 20 6 -0.000000426 0.000002720 0.000000798 21 6 0.000000122 -0.000001932 0.000004553 22 6 0.000000636 -0.000003011 -0.000002317 23 6 -0.000000483 0.000001248 0.000000375 24 6 0.000000167 -0.000000594 -0.000001715 25 6 -0.000000312 0.000000306 0.000005987 26 6 0.000000376 -0.000001537 -0.000002054 27 6 -0.000000212 0.000001205 -0.000001171 28 6 0.000000234 -0.000000833 -0.000001846 29 6 -0.000000408 0.000002064 -0.000000826 30 6 -0.000000142 0.000001023 -0.000001325 31 6 -0.000000399 0.000001844 -0.000000926 32 1 0.000000359 -0.000001455 -0.000002252 33 1 0.000000284 -0.000001658 0.000001623 34 1 0.000000530 -0.000002716 0.000001117 35 1 -0.000000384 0.000002315 -0.000002760 36 1 -0.000000261 0.000001806 -0.000003108 37 1 -0.000000070 0.000000787 -0.000004568 38 1 -0.000000434 0.000001753 0.000002108 39 1 -0.000000638 0.000003399 0.000000996 40 1 0.000000295 -0.000001564 -0.000000286 41 1 -0.000000846 0.000004067 0.000001083 42 1 0.000000520 -0.000003332 0.000004194 43 1 0.000000890 -0.000004370 -0.000002630 44 1 -0.000000423 0.000001451 0.000007050 45 1 0.000000660 -0.000002993 -0.000002632 46 1 -0.000000382 0.000002009 -0.000000764 47 1 0.000000360 -0.000001600 -0.000002217 48 1 -0.000000652 0.000003439 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000068 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 27 DE= -1.50D-11 DEPred=-2.54D-11 R= 5.91D-01 Trust test= 5.91D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00257 0.00291 0.00338 0.00546 Eigenvalues --- 0.00780 0.01015 0.01335 0.01478 0.01533 Eigenvalues --- 0.01812 0.01837 0.01962 0.02099 0.02120 Eigenvalues --- 0.02172 0.02177 0.02194 0.02210 0.02218 Eigenvalues --- 0.02223 0.02235 0.02244 0.02249 0.02268 Eigenvalues --- 0.02275 0.02303 0.02312 0.02327 0.02485 Eigenvalues --- 0.02529 0.02609 0.02935 0.03893 0.03904 Eigenvalues --- 0.04873 0.04890 0.05485 0.05575 0.05673 Eigenvalues --- 0.05692 0.05856 0.06715 0.06799 0.07119 Eigenvalues --- 0.07740 0.08193 0.08407 0.09341 0.12657 Eigenvalues --- 0.14515 0.15346 0.15676 0.15956 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16025 0.16068 0.16122 0.16578 0.17047 Eigenvalues --- 0.17930 0.19032 0.20353 0.21980 0.22017 Eigenvalues --- 0.22656 0.22777 0.23261 0.23859 0.24047 Eigenvalues --- 0.24193 0.24520 0.24803 0.24865 0.24991 Eigenvalues --- 0.25081 0.25534 0.25789 0.26347 0.27320 Eigenvalues --- 0.27759 0.28697 0.29406 0.29682 0.30903 Eigenvalues --- 0.31601 0.32652 0.33921 0.34577 0.34676 Eigenvalues --- 0.34716 0.34764 0.34910 0.35086 0.35246 Eigenvalues --- 0.35504 0.35526 0.35541 0.35557 0.35626 Eigenvalues --- 0.35709 0.35748 0.35767 0.36029 0.36134 Eigenvalues --- 0.36439 0.40497 0.42178 0.42353 0.42787 Eigenvalues --- 0.43290 0.43853 0.45344 0.45493 0.46308 Eigenvalues --- 0.46974 0.47110 0.47717 0.47854 0.48104 Eigenvalues --- 0.48341 0.49021 0.49992 0.50257 0.52011 Eigenvalues --- 0.52759 0.53490 0.55434 0.56383 0.61423 Eigenvalues --- 0.65154 0.66181 1.29703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.76594030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.97940076D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85019 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64326 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13180 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12056 -0.00000 0.00000 -0.00001 -0.00001 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D4 3.13182 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81663 -0.00000 0.00000 0.00000 0.00000 -2.81663 D6 -0.73525 0.00000 0.00000 0.00000 0.00000 -0.73525 D7 1.38508 0.00000 0.00000 0.00000 0.00000 1.38508 D8 3.11693 -0.00000 0.00000 -0.00001 -0.00001 3.11692 D9 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97696 -0.00000 0.00000 -0.00002 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-0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.454322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750014 -1.737061 2.564744 2 9 0 -3.544783 -1.107359 1.738457 3 9 0 -7.011330 -1.099643 -1.401440 4 8 0 -0.866039 0.263499 -1.274677 5 7 0 -2.120273 2.042336 0.700338 6 7 0 1.542526 -1.025588 0.240077 7 7 0 -1.828658 2.733637 -0.426316 8 7 0 -3.467626 3.764068 0.718037 9 7 0 8.636036 0.981127 -1.648137 10 6 0 -1.556167 -0.220549 -0.145390 11 6 0 -0.890702 -1.571296 0.260478 12 6 0 -1.423966 0.804114 1.004498 13 6 0 -3.034900 -0.459605 -0.480259 14 6 0 -0.808299 -2.532550 -0.929234 15 6 0 0.475834 -1.395600 0.874119 16 6 0 -3.959173 -0.888791 0.467913 17 6 0 -3.520957 -0.258239 -1.770971 18 6 0 2.648816 -0.981797 1.064802 19 6 0 -5.295034 -1.111726 0.193875 20 6 0 -4.854958 -0.468484 -2.098810 21 6 0 -3.099404 2.671298 1.364258 22 6 0 2.405628 -1.334662 2.360997 23 6 0 -5.718565 -0.891591 -1.105089 24 6 0 3.945442 -0.568351 0.497399 25 6 0 -2.664452 3.753307 -0.371657 26 6 0 5.125029 -0.624087 1.248517 27 6 0 4.006331 -0.107653 -0.821906 28 6 0 6.332209 -0.226218 0.702654 29 6 0 5.208915 0.291847 -1.378934 30 6 0 6.379051 0.234975 -0.616908 31 6 0 7.627762 0.647618 -1.187565 32 1 0 -1.534386 -2.011834 1.025345 33 1 0 -0.367365 1.031255 1.152877 34 1 0 -1.840875 0.414390 1.931307 35 1 0 -0.152134 -2.126604 -1.698665 36 1 0 -1.796699 -2.698735 -1.361652 37 1 0 -0.410316 -3.496101 -0.604015 38 1 0 -1.061903 1.216707 -1.353993 39 1 0 -2.822811 0.065052 -2.532458 40 1 0 -5.975419 -1.444175 0.967225 41 1 0 -5.224008 -0.310145 -3.104711 42 1 0 -3.501668 2.306738 2.298565 43 1 0 3.091900 -1.375267 3.193042 44 1 0 -2.689597 4.510787 -1.142076 45 1 0 5.107750 -0.987337 2.269367 46 1 0 3.094590 -0.066030 -1.404026 47 1 0 7.240190 -0.273836 1.292367 48 1 0 5.246038 0.648975 -2.401586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418660 0.000000 3 F 8.739301 4.677175 0.000000 4 O 4.621149 4.258391 6.295938 0.000000 5 N 5.098862 3.609363 6.181581 2.939055 0.000000 6 N 2.557019 5.304012 8.710254 3.123685 4.800010 7 N 5.965160 4.731234 6.519585 2.783512 1.353619 8 N 7.173649 4.977752 6.380103 4.795118 2.186330 9 N 9.344852 12.814178 15.787037 9.536451 11.060727 10 C 3.868217 2.879220 5.666505 1.409208 2.480749 11 C 2.833561 3.073078 6.359758 2.392442 3.842351 12 C 3.690275 2.947930 6.374282 2.407942 1.452773 13 C 5.022899 2.366911 4.131612 2.420318 2.913771 14 C 3.907560 4.078736 6.383870 2.817898 5.030542 15 C 1.746421 4.122563 7.830925 3.028291 4.311539 16 C 5.224242 1.354168 3.585332 3.732542 3.468008 17 C 6.263109 3.610770 3.609324 2.750838 3.655397 18 C 2.534896 6.231392 9.970690 4.402059 5.658835 19 C 6.523394 2.334337 2.343256 4.864554 4.503745 20 C 7.400928 4.104794 2.352579 4.138414 4.649510 21 C 5.974347 3.823171 6.096904 4.213003 1.339807 22 C 1.715953 5.987205 10.143484 5.145488 5.886058 23 C 7.484986 3.585755 1.342516 4.990993 4.981486 24 C 3.981276 7.611454 11.132776 5.194475 6.606797 25 C 7.101068 5.371558 6.595978 4.028461 2.091107 26 C 4.702332 8.697082 12.431398 6.561037 7.739814 27 C 4.972723 8.035807 11.077398 4.907416 6.668954 28 C 6.075436 9.970169 13.536621 7.480937 8.751616 29 C 6.288948 9.396975 12.299233 6.075914 7.816941 30 C 6.760022 10.287473 13.479577 7.274943 8.788640 31 C 8.189624 11.681923 14.744548 8.502928 10.026644 32 H 2.768345 2.316959 6.059563 3.303623 4.109158 33 H 3.302344 3.874605 7.430177 2.594444 2.073587 34 H 3.426761 2.292643 6.335069 3.354312 2.059989 35 H 4.375188 4.935862 6.942015 2.530221 5.197003 36 H 4.777777 3.898583 5.454453 3.106207 5.180179 37 H 3.805473 4.584555 7.067693 3.846045 5.941344 38 H 5.231089 4.596654 6.384623 0.976351 2.453993 39 H 6.480290 4.487371 4.492149 2.334599 3.854112 40 H 6.918765 2.572204 2.608139 5.835070 5.204723 41 H 8.358693 5.187641 2.592095 4.761301 5.444790 42 H 5.873667 3.460006 6.132797 4.887681 2.128965 43 H 2.451547 6.799497 11.102274 6.189615 6.712699 44 H 8.037851 6.371215 7.086718 4.624112 3.132391 45 H 4.431613 8.669637 12.663315 7.057690 7.992814 46 H 4.903113 7.418952 10.158641 3.976418 6.005693 47 H 6.773652 10.826330 14.527367 8.519941 9.660922 48 H 7.111387 9.874371 12.421797 6.227038 8.113317 6 7 8 9 10 6 N 0.000000 7 N 5.093205 0.000000 8 N 6.947725 2.248899 0.000000 9 N 7.609872 10.680542 12.642871 0.000000 10 C 3.224681 2.979998 4.502927 10.372236 0.000000 11 C 2.493754 4.459137 5.942728 10.045716 1.559516 12 C 3.568224 2.435993 3.608315 10.405357 1.545851 13 C 4.668196 3.413902 4.411642 11.817378 1.534907 14 C 3.027309 5.387651 7.030855 10.102387 2.553246 15 C 1.294894 4.904326 6.495953 8.865637 2.559134 16 C 5.508113 4.296595 4.685433 12.907887 2.568487 17 C 5.502000 3.690975 4.730429 12.220622 2.550360 18 C 1.380568 6.006302 7.749474 6.860023 4.441390 19 C 6.838258 5.214136 5.233310 14.207313 3.858552 20 C 6.834366 4.712675 5.270087 13.576133 3.841789 21 C 6.039724 2.196551 1.321868 12.233224 3.608794 22 C 2.310579 6.499950 7.949307 7.762346 4.818614 23 C 7.385857 5.360447 5.483218 14.486427 4.323989 24 C 2.459529 6.715401 8.589070 5.385711 5.549941 25 C 6.396149 1.319570 1.353749 11.705358 4.131709 26 C 3.743325 7.901465 9.662869 4.826436 6.836973 27 C 2.835621 6.502039 8.556966 4.827243 5.604623 28 C 4.877912 8.754146 10.581086 3.505927 7.933831 29 C 4.218915 7.509811 9.577889 3.506100 6.895688 30 C 5.071037 8.581732 10.544839 2.591169 7.962255 31 C 6.470539 9.713643 11.681234 1.157572 9.283555 32 H 3.325163 4.971258 6.098598 10.933563 2.140046 33 H 2.951523 2.743599 4.155596 9.429179 2.160037 34 H 4.047370 3.307180 3.916463 11.085995 2.190177 35 H 2.800505 5.296372 7.178646 9.321613 2.831434 36 H 4.063912 5.512399 6.991776 11.066409 2.771020 37 H 3.260294 6.391628 7.987805 10.147524 3.500365 38 H 3.788404 1.936382 4.070609 9.705259 1.941835 39 H 5.285131 3.541966 4.966308 11.529371 2.717360 40 H 7.564619 6.049107 5.785924 15.040507 4.718576 41 H 7.581916 5.288366 5.856406 13.996064 4.713668 42 H 6.386366 3.225861 2.150125 12.831897 4.018093 43 H 3.353033 7.361707 8.692859 7.728328 5.838067 44 H 7.104412 2.100426 2.150102 11.873693 4.966245 45 H 4.102475 8.320223 9.925702 5.627654 7.129292 46 H 2.456162 5.747385 7.888947 5.644799 4.820537 47 H 5.842587 9.707872 11.458266 3.488536 8.913242 48 H 4.847530 7.635368 9.765439 3.488567 7.219175 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526289 2.529150 0.000000 14 C 1.531735 3.905341 3.075131 0.000000 15 C 1.508258 2.909464 3.877587 2.488721 0.000000 16 C 3.150295 3.095339 1.391945 3.818634 4.482314 17 C 3.573394 3.637196 1.393821 3.638615 4.925893 18 C 3.677313 4.447546 5.913081 4.281666 2.220235 19 C 4.428745 4.394624 2.447023 4.838481 5.817751 20 C 4.743180 4.798097 2.435651 4.690812 6.173750 21 C 4.908799 2.534343 3.634413 6.131011 5.437115 22 C 3.915861 4.591323 6.199824 4.752882 2.436930 23 C 5.063106 5.076353 2.789101 5.180192 6.522413 24 C 4.944726 5.565191 7.049313 5.337734 3.586703 25 C 5.647759 3.482865 4.230562 6.577856 6.158294 26 C 6.169477 6.707358 8.342672 6.602213 4.727624 27 C 5.224436 5.801310 7.058295 5.391874 4.123071 28 C 7.360379 7.830130 9.444389 7.679132 5.974444 29 C 6.585157 7.066702 8.326631 6.662305 5.506885 30 C 7.541997 7.989991 9.440529 7.708096 6.303167 31 C 8.921022 9.314688 10.743305 9.019275 7.718507 32 H 1.092440 2.818189 2.632072 2.149123 2.107984 33 H 2.800630 1.090878 3.464901 4.150941 2.584243 34 H 2.763594 1.088427 2.829349 4.234780 3.124236 35 H 2.166123 4.184944 3.545947 1.089664 2.747349 36 H 2.173305 4.243530 2.706233 1.091575 3.444014 37 H 2.164022 4.701771 4.015478 1.092057 2.717029 38 H 3.226266 2.421529 2.732426 3.781754 3.762082 39 H 3.769771 3.874666 2.128795 3.657338 4.961786 40 H 5.135173 5.076605 3.422168 5.610726 6.452107 41 H 5.629613 5.706793 3.420859 5.400951 7.035445 42 H 5.100010 2.872166 3.948720 6.410276 5.617551 43 H 4.949694 5.471058 7.202032 5.791719 3.495944 44 H 6.495762 4.466433 5.026135 7.293365 6.997885 45 H 6.352800 6.890029 8.610557 6.900606 4.854693 46 H 4.573724 5.193793 6.211192 4.641303 3.716932 47 H 8.298169 8.735700 10.428528 8.649594 6.869484 48 H 7.048103 7.490957 8.572887 6.996064 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828707 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750846 1.389691 8.159568 2.421534 0.000000 21 C 3.770526 4.311560 6.817390 4.527897 4.993299 22 C 6.655318 7.304537 1.365201 8.002894 8.564827 23 C 2.360044 2.382020 8.644631 1.383888 1.382866 24 C 7.911162 7.809531 1.474491 9.261413 9.175909 25 C 4.891856 4.334072 7.260540 5.559526 5.060128 26 C 9.121521 9.165382 2.508653 10.484645 10.527533 27 C 8.106976 7.588376 2.483273 9.410385 8.960085 28 C 10.315359 10.158972 3.777490 11.672007 11.535145 29 C 9.426483 8.755966 3.761399 10.713388 10.118194 30 C 10.455552 9.979242 4.268880 11.779441 11.353142 31 C 11.805008 11.200664 5.702460 13.114965 12.565602 32 H 2.729752 3.852395 4.308330 3.955251 4.813364 33 H 4.129992 4.489635 3.627324 5.458385 5.741182 34 H 2.885652 4.120918 4.780952 4.156791 5.109403 35 H 4.551899 3.852919 4.097884 5.573249 5.002603 36 H 3.361473 3.016061 5.347725 4.144467 3.856212 37 H 4.532271 4.639140 4.297088 5.493845 5.581731 38 H 4.018288 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833834 2.163779 8.934054 3.395327 1.083100 42 H 3.711065 4.810469 7.082732 4.396792 5.373096 43 H 7.574999 8.343803 2.209195 8.910955 9.590542 44 H 5.775754 4.881627 7.971038 6.339220 5.513372 45 H 9.244676 9.555652 2.738131 10.608536 10.890625 46 H 7.344159 6.628503 2.670666 8.604217 7.989994 47 H 11.246494 11.188681 4.651205 12.611129 12.563064 48 H 9.763947 8.836340 4.628264 10.997758 10.167129 21 22 23 24 25 21 C 0.000000 22 C 6.880886 0.000000 23 C 5.064766 8.843788 0.000000 24 C 7.802348 2.535992 9.801300 0.000000 25 C 2.091250 7.685085 5.607193 7.944979 0.000000 26 C 8.860828 3.022858 11.099305 1.399540 9.080890 27 C 7.936835 3.768113 9.760551 1.398755 7.720691 28 C 9.888814 4.404178 12.203762 2.419884 9.895992 29 C 9.067252 4.948842 10.994787 2.420110 8.659458 30 C 9.985079 5.207664 12.159761 2.794542 9.706892 31 C 11.210673 6.617583 13.435045 4.228140 10.781497 32 H 4.949330 4.215002 4.827117 5.691299 6.038668 33 H 3.193504 3.840131 6.118096 4.646363 3.874323 34 H 2.645576 4.612658 5.095269 6.041800 4.138875 35 H 6.409974 4.863145 5.732604 4.903159 6.530394 36 H 6.161564 5.777401 4.325810 6.400530 6.584977 37 H 7.010143 4.625220 5.933975 5.362598 7.595330 38 H 3.695420 5.686336 5.117751 5.629173 3.157132 39 H 4.696106 7.296689 3.367186 7.442478 4.277541 40 H 5.036488 8.496855 2.160048 9.970521 6.306261 41 H 5.777077 9.441131 2.140363 9.854982 5.525627 42 H 1.080579 6.939729 5.169991 8.183507 3.150171 43 H 7.619146 1.079313 9.814896 2.940431 8.493817 44 H 3.135821 8.508944 6.193683 8.515238 1.080719 45 H 9.031180 2.725893 11.340424 2.160180 9.479232 46 H 7.315868 4.032306 8.856784 2.142823 6.987109 47 H 10.751102 5.063626 13.193133 3.402070 10.820757 48 H 9.376448 5.889392 11.147950 3.402579 8.736895 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143108 8.073157 7.520612 8.388541 33 H 5.737220 4.932148 6.831414 6.168605 7.019995 34 H 7.075908 6.484021 8.289709 7.789240 8.607716 35 H 6.228313 4.705071 7.171087 5.889989 7.028771 36 H 7.682933 6.378102 8.743788 7.617250 8.718038 37 H 6.505412 5.570981 7.606652 6.820909 7.747038 38 H 6.959865 5.265362 7.809272 6.338702 7.541545 39 H 8.828298 7.042229 9.714174 8.117307 9.400663 40 H 11.134255 10.228519 12.370575 11.558874 12.568292 41 H 11.231728 9.510591 12.167547 10.591816 11.879280 42 H 9.171273 8.481549 10.279491 9.667370 10.508130 43 H 2.911883 4.308461 4.245226 5.306975 5.283366 44 H 9.651438 8.140513 10.355445 8.957793 10.039858 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082528 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339478 3.261685 0.000000 34 H 9.971803 2.607923 1.776994 0.000000 35 H 8.275525 3.056800 4.260245 4.741856 0.000000 36 H 10.002442 2.497679 4.720029 4.531785 1.773557 37 H 9.062099 2.474146 4.856487 4.875069 1.772128 38 H 8.709871 4.038312 2.607906 3.470404 3.481984 39 H 10.552848 4.316417 4.532599 4.583822 3.554024 40 H 13.930731 4.477543 6.132902 4.634455 6.440755 41 H 13.029227 5.793654 6.596468 6.109993 5.567800 42 H 11.780068 4.913385 3.572579 2.544424 6.844834 43 H 6.622373 5.148461 4.681894 5.396955 5.917521 44 H 11.016989 6.969707 4.771448 5.191000 7.127656 45 H 4.579729 6.834848 5.941224 7.096655 6.686522 46 H 4.594104 5.578119 4.441499 5.976125 3.856682 47 H 2.673827 8.949029 7.719949 9.129494 8.186909 48 H 2.673286 8.049715 6.655121 8.309833 6.110499 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983801 4.816388 0.000000 39 H 3.172099 4.713898 2.411614 0.000000 40 H 4.945634 6.135924 6.050701 4.946158 0.000000 41 H 4.526595 6.290900 4.766488 2.496796 4.293169 42 H 6.431086 7.187098 4.525682 5.368872 4.686284 43 H 6.811402 5.584004 6.681911 8.357013 9.336771 44 H 7.267922 8.342355 3.680388 4.659986 7.120909 45 H 7.986525 6.708149 7.486733 9.330533 11.168747 46 H 5.554965 4.968880 4.350214 6.025461 9.475610 47 H 9.725704 8.515251 8.840232 10.770707 13.271313 48 H 7.866941 7.239286 6.419494 8.091009 11.901734 41 42 43 44 45 41 H 0.000000 42 H 6.245793 0.000000 43 H 10.485728 7.604761 0.000000 44 H 5.789349 4.165970 9.320118 0.000000 45 H 11.665527 9.218127 2.251070 10.132420 0.000000 46 H 8.494174 7.927789 4.779868 7.380563 4.288989 47 H 13.217105 11.093211 4.694041 11.288039 2.451717 48 H 10.537370 10.067868 6.327537 8.914834 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717428085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 -0.000001 -0.000004 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2361 2255. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000405 -0.000003185 -0.000002740 2 9 0.000000449 -0.000002470 -0.000000511 3 9 -0.000000402 0.000001658 0.000000456 4 8 -0.000000138 0.000001663 0.000000526 5 7 -0.000000047 -0.000001170 0.000003869 6 7 0.000000162 -0.000000133 -0.000001385 7 7 -0.000000262 0.000000513 0.000004111 8 7 0.000000448 -0.000001441 0.000005995 9 7 -0.000000740 0.000002495 -0.000000799 10 6 0.000000002 0.000000020 0.000000347 11 6 0.000000059 -0.000000223 -0.000001718 12 6 0.000000316 -0.000001435 0.000001485 13 6 -0.000000438 0.000000553 -0.000000090 14 6 -0.000000127 0.000000969 -0.000003437 15 6 0.000000531 -0.000001734 -0.000001718 16 6 0.000000121 -0.000000913 0.000000321 17 6 -0.000000506 0.000002338 0.000000712 18 6 -0.000000004 -0.000001452 -0.000002037 19 6 0.000000203 -0.000000452 0.000000112 20 6 -0.000000685 0.000002663 0.000000831 21 6 0.000000347 -0.000002121 0.000004766 22 6 0.000000933 -0.000003408 -0.000002270 23 6 -0.000000098 0.000001432 0.000000199 24 6 0.000000365 -0.000000561 -0.000001544 25 6 -0.000000386 0.000000820 0.000006118 26 6 0.000000596 -0.000001558 -0.000002207 27 6 -0.000000205 0.000001496 -0.000001630 28 6 -0.000000196 -0.000000937 -0.000001566 29 6 -0.000000427 0.000001870 -0.000000656 30 6 -0.000000215 0.000001165 -0.000001623 31 6 -0.000000051 0.000001832 -0.000000976 32 1 0.000000463 -0.000001494 -0.000002187 33 1 0.000000274 -0.000001588 0.000001683 34 1 0.000000377 -0.000002854 0.000001219 35 1 -0.000000406 0.000002342 -0.000002688 36 1 -0.000000247 0.000001795 -0.000003093 37 1 -0.000000098 0.000000818 -0.000004586 38 1 -0.000000358 0.000001951 0.000002020 39 1 -0.000000611 0.000003343 0.000001047 40 1 0.000000307 -0.000001574 -0.000000231 41 1 -0.000000857 0.000004082 0.000001064 42 1 0.000000489 -0.000003189 0.000004270 43 1 0.000001035 -0.000004267 -0.000002609 44 1 -0.000000446 0.000001461 0.000007006 45 1 0.000000600 -0.000003006 -0.000002501 46 1 -0.000000264 0.000001975 -0.000000763 47 1 0.000000428 -0.000001566 -0.000002096 48 1 -0.000000696 0.000003478 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000001928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000114 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= 2.64D-11 DEPred=-2.45D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00274 0.00298 0.00359 0.00529 Eigenvalues --- 0.00731 0.01012 0.01302 0.01516 0.01522 Eigenvalues --- 0.01833 0.01850 0.01979 0.02097 0.02122 Eigenvalues --- 0.02172 0.02177 0.02198 0.02213 0.02216 Eigenvalues --- 0.02225 0.02235 0.02241 0.02249 0.02267 Eigenvalues --- 0.02276 0.02303 0.02312 0.02328 0.02494 Eigenvalues --- 0.02530 0.02625 0.02952 0.03857 0.03925 Eigenvalues --- 0.04846 0.04928 0.05485 0.05576 0.05679 Eigenvalues --- 0.05697 0.05849 0.06694 0.06756 0.07145 Eigenvalues --- 0.07755 0.08225 0.08553 0.09370 0.12591 Eigenvalues --- 0.14639 0.15350 0.15483 0.15944 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16024 0.16071 0.16143 0.16570 0.17003 Eigenvalues --- 0.17995 0.19075 0.19981 0.21960 0.22195 Eigenvalues --- 0.22669 0.22926 0.23227 0.23838 0.24058 Eigenvalues --- 0.24154 0.24575 0.24787 0.24849 0.24995 Eigenvalues --- 0.25077 0.25713 0.25835 0.26341 0.27233 Eigenvalues --- 0.27788 0.28693 0.29417 0.30528 0.31069 Eigenvalues --- 0.31646 0.32683 0.33933 0.34576 0.34713 Eigenvalues --- 0.34746 0.34767 0.34985 0.35128 0.35222 Eigenvalues --- 0.35489 0.35514 0.35546 0.35558 0.35626 Eigenvalues --- 0.35705 0.35755 0.35758 0.36016 0.36158 Eigenvalues --- 0.36466 0.40420 0.42174 0.42413 0.42814 Eigenvalues --- 0.43323 0.44081 0.45362 0.45994 0.46278 Eigenvalues --- 0.46968 0.47092 0.47719 0.47845 0.48121 Eigenvalues --- 0.48362 0.49167 0.50132 0.50378 0.51979 Eigenvalues --- 0.52735 0.53656 0.55276 0.56403 0.61490 Eigenvalues --- 0.64811 0.66290 1.29522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.40829407D-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= 9.76919031D-04 Quartic linear search produced a step of -0.77276. Iteration 1 RMS(Cart)= 0.00004949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 0.00000 -0.00000 2.55822 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85019 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.618901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737080 2.564723 2 9 0 -3.544772 -1.107374 1.738453 3 9 0 -7.011343 -1.099630 -1.401417 4 8 0 -0.866048 0.263502 -1.274691 5 7 0 -2.120267 2.042330 0.700344 6 7 0 1.542526 -1.025591 0.240065 7 7 0 -1.828671 2.733630 -0.426315 8 7 0 -3.467595 3.764081 0.718081 9 7 0 8.636043 0.981128 -1.648118 10 6 0 -1.556169 -0.220552 -0.145402 11 6 0 -0.890702 -1.571302 0.260453 12 6 0 -1.423961 0.804104 1.004492 13 6 0 -3.034906 -0.459605 -0.480263 14 6 0 -0.808297 -2.532543 -0.929270 15 6 0 0.475832 -1.395611 0.874098 16 6 0 -3.959171 -0.888796 0.467914 17 6 0 -3.520971 -0.258230 -1.770970 18 6 0 2.648812 -0.981802 1.064795 19 6 0 -5.295034 -1.111727 0.193885 20 6 0 -4.854976 -0.468471 -2.098799 21 6 0 -3.099372 2.671305 1.364290 22 6 0 2.405620 -1.334678 2.360986 23 6 0 -5.718576 -0.891583 -1.105075 24 6 0 3.945440 -0.568351 0.497399 25 6 0 -2.664448 3.753312 -0.371633 26 6 0 5.125010 -0.624000 1.248552 27 6 0 4.006350 -0.107737 -0.821935 28 6 0 6.332191 -0.226132 0.702694 29 6 0 5.208936 0.291763 -1.378958 30 6 0 6.379054 0.234976 -0.616898 31 6 0 7.627768 0.647619 -1.187549 32 1 0 -1.534386 -2.011849 1.025314 33 1 0 -0.367359 1.031241 1.152868 34 1 0 -1.840868 0.414374 1.931299 35 1 0 -0.152124 -2.126592 -1.698692 36 1 0 -1.796695 -2.698717 -1.361696 37 1 0 -0.410322 -3.496100 -0.604059 38 1 0 -1.061918 1.216710 -1.354003 39 1 0 -2.822831 0.065065 -2.532459 40 1 0 -5.975414 -1.444180 0.967238 41 1 0 -5.224033 -0.310124 -3.104696 42 1 0 -3.501618 2.306749 2.298607 43 1 0 3.091889 -1.375293 3.193032 44 1 0 -2.689603 4.510794 -1.142050 45 1 0 5.107715 -0.987177 2.269427 46 1 0 3.094623 -0.066179 -1.404081 47 1 0 7.240158 -0.273680 1.292435 48 1 0 5.246075 0.648824 -2.401632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418638 0.000000 3 F 8.739287 4.677175 0.000000 4 O 4.621153 4.258392 6.295939 0.000000 5 N 5.098854 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304003 8.710259 3.123695 4.800004 7 N 5.965160 4.731230 6.519571 2.783508 1.353619 8 N 7.173633 4.977769 6.380134 4.795127 2.186329 9 N 9.344853 12.814170 15.787055 9.536465 11.060724 10 C 3.868214 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073077 6.359759 2.392442 3.842352 12 C 3.690267 2.947929 6.374280 2.407943 1.452773 13 C 5.022890 2.366911 4.131612 2.420319 2.913773 14 C 3.907563 4.078743 6.383882 2.817892 5.030543 15 C 1.746420 4.122553 7.830924 3.028298 4.311537 16 C 5.224225 1.354168 3.585332 3.732543 3.468010 17 C 6.263104 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231377 9.970691 4.402069 5.658825 19 C 6.523377 2.334337 2.343256 4.864555 4.503746 20 C 7.400920 4.104794 2.352579 4.138416 4.649511 21 C 5.974328 3.823191 6.096934 4.213012 1.339807 22 C 1.715953 5.987184 10.143476 5.145496 5.886048 23 C 7.484973 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611441 11.132783 5.194487 6.606787 25 C 7.101062 5.371564 6.595983 4.028465 2.091107 26 C 4.702331 8.697055 12.431397 6.561035 7.739759 27 C 4.972725 8.035813 11.077419 4.907449 6.668999 28 C 6.075435 9.970144 13.536624 7.480937 8.751569 29 C 6.288950 9.396980 12.299256 6.075944 7.816981 30 C 6.760023 10.287464 13.479592 7.274957 8.788635 31 C 8.189625 11.681915 14.744565 8.502943 10.026641 32 H 2.768343 2.316957 6.059556 3.303622 4.109164 33 H 3.302338 3.874602 7.430176 2.594447 2.073587 34 H 3.426749 2.292639 6.335063 3.354312 2.059988 35 H 4.375187 4.935871 6.942039 2.530220 5.197005 36 H 4.777781 3.898599 5.454468 3.106190 5.180177 37 H 3.805481 4.584556 7.067697 3.846042 5.941345 38 H 5.231095 4.596653 6.384618 0.976351 2.453995 39 H 6.480289 4.487371 4.492149 2.334601 3.854113 40 H 6.918744 2.572204 2.608139 5.835071 5.204724 41 H 8.358687 5.187642 2.592095 4.761303 5.444790 42 H 5.873642 3.460039 6.132844 4.887693 2.128966 43 H 2.451546 6.799474 11.102263 6.189625 6.712690 44 H 8.037848 6.371218 7.086717 4.624115 3.132391 45 H 4.431613 8.669597 12.663306 7.057677 7.992725 46 H 4.903116 7.418974 10.158671 3.976474 6.005788 47 H 6.773651 10.826296 14.527365 8.519934 9.660850 48 H 7.111390 9.874387 12.421829 6.227079 8.113391 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947716 2.248898 0.000000 9 N 7.609872 10.680557 12.642855 0.000000 10 C 3.224683 2.979993 4.502938 10.372241 0.000000 11 C 2.493755 4.459134 5.942736 10.045716 1.559516 12 C 3.568217 2.435995 3.608315 10.405352 1.545851 13 C 4.668200 3.413893 4.411663 11.817387 1.534907 14 C 3.027311 5.387644 7.030868 10.102385 2.553246 15 C 1.294894 4.904329 6.495951 8.865637 2.559135 16 C 5.508112 4.296586 4.685456 12.907890 2.568487 17 C 5.502009 3.690963 4.730455 12.220643 2.550360 18 C 1.380567 6.006305 7.749455 6.860024 4.441390 19 C 6.838258 5.214125 5.233337 14.207320 3.858552 20 C 6.834376 4.712661 5.270117 13.576157 3.841790 21 C 6.039713 2.196550 1.321868 12.233204 3.608806 22 C 2.310578 6.499953 7.949285 7.762348 4.818613 23 C 7.385862 5.360433 5.483248 14.486443 4.323989 24 C 2.459530 6.715407 8.589049 5.385711 5.549943 25 C 6.396148 1.319570 1.353749 11.705363 4.131713 26 C 3.743329 7.901426 9.662790 4.826437 6.836960 27 C 2.835618 6.502103 8.557013 4.827242 5.604644 28 C 4.877915 8.754114 10.581013 3.505928 7.933821 29 C 4.218912 7.509871 9.577931 3.506100 6.895707 30 C 5.071038 8.581745 10.544821 2.591169 7.962260 31 C 6.470540 9.713658 11.681217 1.157572 9.283560 32 H 3.325163 4.971258 6.098611 10.933563 2.140046 33 H 2.951512 2.743607 4.155589 9.429172 2.160037 34 H 4.047360 3.307180 3.916462 11.085987 2.190176 35 H 2.800503 5.296368 7.178660 9.321608 2.831438 36 H 4.063912 5.512382 6.991791 11.066405 2.771016 37 H 3.260303 6.391623 7.987816 10.147529 3.500364 38 H 3.788416 1.936379 4.070616 9.705280 1.941835 39 H 5.285145 3.541954 4.966331 11.529398 2.717361 40 H 7.564616 6.049097 5.785950 15.040509 4.718576 41 H 7.581928 5.288351 5.856436 13.996095 4.713669 42 H 6.386350 3.225861 2.150125 12.831864 4.018109 43 H 3.353033 7.361714 8.692835 7.728331 5.838066 44 H 7.104415 2.100426 2.150102 11.873707 4.966247 45 H 4.102483 8.320149 9.925577 5.627654 7.129269 46 H 2.456154 5.747502 7.889054 5.644798 4.820578 47 H 5.842591 9.707815 11.458158 3.488538 8.913225 48 H 4.847526 7.635465 9.765525 3.488566 7.219205 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526289 2.529150 0.000000 14 C 1.531735 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877586 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818643 4.482309 17 C 3.573395 3.637196 1.393821 3.638621 4.925896 18 C 3.677314 4.447536 5.913082 4.281669 2.220236 19 C 4.428745 4.394622 2.447022 4.838492 5.817747 20 C 4.743181 4.798096 2.435651 4.690821 6.173752 21 C 4.908808 2.534343 3.634436 6.131025 5.437110 22 C 3.915861 4.591313 6.199819 4.752885 2.436930 23 C 5.063107 5.076351 2.789100 5.180203 6.522412 24 C 4.944727 5.565181 7.049317 5.337738 3.586704 25 C 5.647763 3.482866 4.230568 6.577859 6.158296 26 C 6.169482 6.707314 8.342664 6.602239 4.727627 27 C 5.224433 5.801341 7.058316 5.391848 4.123070 28 C 7.360383 7.830093 9.444384 7.679154 5.974446 29 C 6.585155 7.066728 8.326652 6.662283 5.506884 30 C 7.541999 7.989985 9.440538 7.708096 6.303167 31 C 8.921023 9.314683 10.743314 9.019275 7.718508 32 H 1.092440 2.818194 2.632068 2.149122 2.107983 33 H 2.800629 1.090878 3.464902 4.150937 2.584239 34 H 2.763594 1.088427 2.829345 4.234782 3.124231 35 H 2.166123 4.184943 3.545962 1.089664 2.747346 36 H 2.173305 4.243528 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717034 38 H 3.226267 2.421532 2.732423 3.781748 3.762091 39 H 3.769771 3.874666 2.128794 3.657339 4.961792 40 H 5.135173 5.076603 3.422168 5.610738 6.452101 41 H 5.629614 5.706793 3.420859 5.400959 7.035450 42 H 5.100023 2.872166 3.948753 6.410297 5.617544 43 H 4.949694 5.471049 7.202026 5.791722 3.495943 44 H 6.495764 4.466435 5.026138 7.293365 6.997889 45 H 6.352810 6.889960 8.610540 6.900653 4.854699 46 H 4.573717 5.193863 6.211228 4.641248 3.716928 47 H 8.298175 8.735645 10.428517 8.649628 6.869487 48 H 7.048098 7.491006 8.572918 6.996025 6.137210 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828715 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159575 2.421534 0.000000 21 C 3.770552 4.311586 6.817368 4.527926 4.993328 22 C 6.655305 7.304538 1.365202 8.002881 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809544 1.474491 9.261412 9.175922 25 C 4.891862 4.334079 7.260534 5.559532 5.060134 26 C 9.121505 9.165385 2.508654 10.484632 10.527538 27 C 8.106990 7.588404 2.483273 9.410400 8.960111 28 C 10.315347 10.158979 3.777490 11.671998 11.535154 29 C 9.426497 8.755995 3.761400 10.713403 10.118223 30 C 10.455553 9.979261 4.268881 11.779445 11.353162 31 C 11.805011 11.200684 5.702461 13.114971 12.565624 32 H 2.729748 3.852389 4.308330 3.955246 4.813358 33 H 4.129990 4.489636 3.627311 5.458383 5.741183 34 H 2.885647 4.120915 4.780938 4.156785 5.109398 35 H 4.551914 3.852938 4.097883 5.573268 5.002626 36 H 3.361486 3.016059 5.347727 4.144484 3.856216 37 H 4.532272 4.639141 4.297100 5.493848 5.581732 38 H 4.018285 2.897629 4.945054 5.073150 4.216852 39 H 3.347142 1.082491 6.631368 3.863881 2.145305 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711105 4.810504 7.082700 4.396838 5.373138 43 H 7.574984 8.343804 2.209196 8.910939 9.590540 44 H 5.775756 4.881629 7.971038 6.339222 5.513373 45 H 9.244650 9.555648 2.738133 10.608515 10.890623 46 H 7.344187 6.628543 2.670666 8.604244 7.990031 47 H 11.246474 11.188682 4.651206 12.611114 12.563068 48 H 9.763971 8.836379 4.628264 10.997783 10.167167 21 22 23 24 25 21 C 0.000000 22 C 6.880860 0.000000 23 C 5.064796 8.843781 0.000000 24 C 7.802323 2.535993 9.801306 0.000000 25 C 2.091251 7.685079 5.607199 7.944974 0.000000 26 C 8.860750 3.022855 11.099302 1.399540 9.080832 27 C 7.936872 3.768117 9.760572 1.398756 7.720752 28 C 9.888742 4.404176 12.203763 2.419884 9.895942 29 C 9.067283 4.948845 10.994810 2.420110 8.659516 30 C 9.985057 5.207666 12.159774 2.794543 9.706894 31 C 11.210652 6.617585 13.435060 4.228140 10.781501 32 H 4.949345 4.215000 4.827110 5.691298 6.038674 33 H 3.193494 3.840121 6.118095 4.646350 3.874325 34 H 2.645575 4.612643 5.095263 6.041786 4.138875 35 H 6.409988 4.863143 5.732627 4.903158 6.530400 36 H 6.161583 5.777405 4.325823 6.400531 6.584975 37 H 7.010155 4.625231 5.933978 5.362609 7.595333 38 H 3.695428 5.686347 5.117746 5.629189 3.157135 39 H 4.696128 7.296696 3.367186 7.442496 4.277548 40 H 5.036515 8.496838 2.160048 9.970515 6.306266 41 H 5.777105 9.441133 2.140363 9.854999 5.525633 42 H 1.080579 6.939693 5.170037 8.183473 3.150172 43 H 7.619118 1.079313 9.814886 2.940432 8.493812 44 H 3.135821 8.508942 6.193683 8.515240 1.080719 45 H 9.031060 2.725887 11.340414 2.160182 9.479133 46 H 7.315960 4.032312 8.856815 2.142823 6.987229 47 H 10.750999 5.063623 13.193129 3.402070 10.820676 48 H 9.376518 5.889397 11.147981 3.402579 8.736997 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806138 6.143104 8.073160 7.520608 8.388541 33 H 5.737167 4.932184 6.831369 6.168633 7.019985 34 H 7.075862 6.484046 8.289669 7.789260 8.607707 35 H 6.228336 4.705038 7.171105 5.889961 7.028768 36 H 7.682957 6.378075 8.743807 7.617226 8.718036 37 H 6.505460 5.570948 7.606692 6.820882 7.747046 38 H 6.959855 5.265415 7.809266 6.338751 7.541565 39 H 8.828308 7.042263 9.714187 8.117342 9.400688 40 H 11.134237 10.228530 12.370561 11.558885 12.568291 41 H 11.231740 9.510622 12.167563 10.591850 11.879306 42 H 9.171184 8.481574 10.279407 9.667389 10.508097 43 H 2.911876 4.308468 4.245223 5.306982 5.283369 44 H 9.651387 8.140582 10.355400 8.957861 10.039868 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386752 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867249 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339470 3.261690 0.000000 34 H 9.971794 2.607930 1.776995 0.000000 35 H 8.275520 3.056799 4.260238 4.741856 0.000000 36 H 10.002439 2.497681 4.720023 4.531788 1.773557 37 H 9.062105 2.474142 4.856486 4.875070 1.772128 38 H 8.709892 4.038313 2.607914 3.470406 3.481983 39 H 10.552875 4.316412 4.532601 4.583820 3.554041 40 H 13.930732 4.477538 6.132900 4.634448 6.440774 41 H 13.029256 5.793647 6.596469 6.109988 5.567824 42 H 11.780035 4.913407 3.572565 2.544423 6.844854 43 H 6.622376 5.148458 4.681887 5.396941 5.917519 44 H 11.017002 6.969710 4.771452 5.191000 7.127660 45 H 4.579728 6.834858 5.941140 7.096583 6.686565 46 H 4.594104 5.578111 4.441580 5.976183 3.856613 47 H 2.673828 8.949034 7.719884 9.129436 8.186938 48 H 2.673286 8.049708 6.655175 8.309875 6.110452 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816386 0.000000 39 H 3.172087 4.713897 2.411609 0.000000 40 H 4.945654 6.135927 6.050698 4.946158 0.000000 41 H 4.526597 6.290902 4.766482 2.496797 4.293169 42 H 6.431118 7.187116 4.525692 5.368901 4.686330 43 H 6.811405 5.584012 6.681925 8.357020 9.336749 44 H 7.267914 8.342356 3.680390 4.659988 7.120910 45 H 7.986570 6.708230 7.486704 9.330535 11.168720 46 H 5.554912 4.968806 4.350304 6.025507 9.475633 47 H 9.725735 8.515311 8.840213 10.770716 13.271292 48 H 7.866899 7.239233 6.419564 8.091053 11.901755 41 42 43 44 45 41 H 0.000000 42 H 6.245833 0.000000 43 H 10.485730 7.604719 0.000000 44 H 5.789349 4.165970 9.320118 0.000000 45 H 11.665532 9.217994 2.251052 10.132326 0.000000 46 H 8.494213 7.927867 4.779877 7.380692 4.288990 47 H 13.217116 11.093095 4.694034 11.287962 2.451715 48 H 10.537412 10.067924 6.327545 8.914951 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712516151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1315 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3498 3071. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000593 -0.000003518 -0.000002580 2 9 0.000000453 -0.000002509 -0.000000440 3 9 -0.000000315 0.000001674 0.000000472 4 8 -0.000000314 0.000001716 0.000000645 5 7 0.000000190 -0.000001081 0.000003673 6 7 0.000000144 -0.000000453 -0.000001576 7 7 -0.000000054 0.000000520 0.000004201 8 7 0.000000260 -0.000001276 0.000006178 9 7 -0.000000594 0.000002510 -0.000000794 10 6 0.000000055 0.000000130 0.000000243 11 6 0.000000118 -0.000000384 -0.000001684 12 6 0.000000211 -0.000001463 0.000001510 13 6 -0.000000294 0.000000534 0.000000156 14 6 -0.000000162 0.000001056 -0.000003313 15 6 0.000000351 -0.000001195 -0.000001859 16 6 0.000000138 -0.000000851 0.000000068 17 6 -0.000000560 0.000002323 0.000000626 18 6 0.000000182 -0.000001441 -0.000001961 19 6 0.000000141 -0.000000463 0.000000048 20 6 -0.000000553 0.000002693 0.000000808 21 6 0.000000104 -0.000001982 0.000004592 22 6 0.000000777 -0.000003157 -0.000002320 23 6 -0.000000263 0.000001348 0.000000316 24 6 0.000000259 -0.000000568 -0.000001624 25 6 -0.000000368 0.000000451 0.000006166 26 6 0.000000473 -0.000001628 -0.000002175 27 6 -0.000000210 0.000001429 -0.000001363 28 6 0.000000014 -0.000000861 -0.000001727 29 6 -0.000000445 0.000001954 -0.000000755 30 6 -0.000000180 0.000001087 -0.000001391 31 6 -0.000000200 0.000001835 -0.000001048 32 1 0.000000429 -0.000001457 -0.000002188 33 1 0.000000285 -0.000001610 0.000001601 34 1 0.000000482 -0.000002776 0.000001213 35 1 -0.000000400 0.000002338 -0.000002739 36 1 -0.000000248 0.000001774 -0.000003101 37 1 -0.000000063 0.000000806 -0.000004586 38 1 -0.000000330 0.000001857 0.000002084 39 1 -0.000000627 0.000003363 0.000001021 40 1 0.000000308 -0.000001561 -0.000000250 41 1 -0.000000846 0.000004076 0.000001076 42 1 0.000000507 -0.000003256 0.000004250 43 1 0.000000972 -0.000004283 -0.000002603 44 1 -0.000000440 0.000001437 0.000007047 45 1 0.000000614 -0.000003032 -0.000002556 46 1 -0.000000317 0.000002000 -0.000000772 47 1 0.000000397 -0.000001590 -0.000002150 48 1 -0.000000674 0.000003483 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007047 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000054 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -1.73D-11 DEPred=-1.62D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00284 0.00288 0.00385 0.00524 Eigenvalues --- 0.00715 0.01015 0.01265 0.01509 0.01530 Eigenvalues --- 0.01823 0.01840 0.01975 0.02099 0.02121 Eigenvalues --- 0.02172 0.02177 0.02198 0.02211 0.02214 Eigenvalues --- 0.02225 0.02234 0.02241 0.02242 0.02267 Eigenvalues --- 0.02277 0.02303 0.02312 0.02328 0.02491 Eigenvalues --- 0.02530 0.02614 0.02963 0.03887 0.03918 Eigenvalues --- 0.04864 0.04937 0.05489 0.05579 0.05681 Eigenvalues --- 0.05714 0.05856 0.06701 0.06745 0.07163 Eigenvalues --- 0.07740 0.08210 0.08554 0.09356 0.12598 Eigenvalues --- 0.14523 0.15323 0.15489 0.15954 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16026 0.16075 0.16116 0.16566 0.17049 Eigenvalues --- 0.17956 0.19011 0.20156 0.21960 0.22165 Eigenvalues --- 0.22689 0.22887 0.23203 0.23730 0.24031 Eigenvalues --- 0.24153 0.24567 0.24792 0.24847 0.24999 Eigenvalues --- 0.25081 0.25665 0.25834 0.26396 0.27288 Eigenvalues --- 0.27754 0.28701 0.29427 0.30551 0.31237 Eigenvalues --- 0.31624 0.32673 0.33936 0.34575 0.34714 Eigenvalues --- 0.34756 0.34772 0.34999 0.35114 0.35258 Eigenvalues --- 0.35485 0.35513 0.35527 0.35555 0.35626 Eigenvalues --- 0.35699 0.35746 0.35751 0.36023 0.36165 Eigenvalues --- 0.36447 0.40441 0.42172 0.42378 0.42815 Eigenvalues --- 0.43297 0.43994 0.45251 0.46061 0.46233 Eigenvalues --- 0.46953 0.47089 0.47740 0.47867 0.48116 Eigenvalues --- 0.48482 0.49156 0.50049 0.50324 0.52059 Eigenvalues --- 0.52653 0.53697 0.55278 0.56412 0.61549 Eigenvalues --- 0.64370 0.66049 1.29606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.55148664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40127 0.59873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 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D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D102 0.01243 0.00000 0.00000 0.00000 0.00001 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00001 -3.12976 D105 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.000029 0.000004 NO Predicted change in Energy=-2.161693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737067 2.564733 2 9 0 -3.544776 -1.107367 1.738456 3 9 0 -7.011344 -1.099625 -1.401419 4 8 0 -0.866043 0.263487 -1.274691 5 7 0 -2.120259 2.042327 0.700335 6 7 0 1.542524 -1.025599 0.240068 7 7 0 -1.828655 2.733625 -0.426325 8 7 0 -3.467582 3.764083 0.718060 9 7 0 8.636032 0.981152 -1.648117 10 6 0 -1.556168 -0.220559 -0.145402 11 6 0 -0.890704 -1.571309 0.260462 12 6 0 -1.423958 0.804101 1.004488 13 6 0 -3.034905 -0.459610 -0.480263 14 6 0 -0.808302 -2.532559 -0.929253 15 6 0 0.475831 -1.395615 0.874105 16 6 0 -3.959173 -0.888794 0.467915 17 6 0 -3.520969 -0.258238 -1.770971 18 6 0 2.648810 -0.981801 1.064797 19 6 0 -5.295037 -1.111721 0.193885 20 6 0 -4.854974 -0.468475 -2.098801 21 6 0 -3.099366 2.671307 1.364274 22 6 0 2.405619 -1.334665 2.360991 23 6 0 -5.718576 -0.891581 -1.105076 24 6 0 3.945437 -0.568350 0.497398 25 6 0 -2.664430 3.753309 -0.371650 26 6 0 5.125015 -0.624048 1.248533 27 6 0 4.006335 -0.107682 -0.821918 28 6 0 6.332195 -0.226174 0.702676 29 6 0 5.208920 0.291822 -1.378940 30 6 0 6.379047 0.234987 -0.616897 31 6 0 7.627759 0.647636 -1.187548 32 1 0 -1.534388 -2.011848 1.025329 33 1 0 -0.367356 1.031235 1.152865 34 1 0 -1.840868 0.414376 1.931296 35 1 0 -0.152132 -2.126614 -1.698680 36 1 0 -1.796702 -2.698738 -1.361675 37 1 0 -0.410326 -3.496114 -0.604036 38 1 0 -1.061906 1.216697 -1.354007 39 1 0 -2.822826 0.065052 -2.532461 40 1 0 -5.975418 -1.444169 0.967239 41 1 0 -5.224030 -0.310131 -3.104699 42 1 0 -3.501618 2.306756 2.298591 43 1 0 3.091889 -1.375266 3.193038 44 1 0 -2.689579 4.510788 -1.142069 45 1 0 5.107728 -0.987271 2.269393 46 1 0 3.094602 -0.066088 -1.404050 47 1 0 7.240169 -0.273761 1.292403 48 1 0 5.246051 0.648925 -2.401600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418642 0.000000 3 F 8.739292 4.677175 0.000000 4 O 4.621148 4.258393 6.295940 0.000000 5 N 5.098844 3.609366 6.181581 2.939057 0.000000 6 N 2.557018 5.304005 8.710259 3.123689 4.800000 7 N 5.965148 4.731233 6.519576 2.783510 1.353620 8 N 7.173624 4.977769 6.380132 4.795126 2.186329 9 N 9.344852 12.814167 15.787048 9.536453 11.060702 10 C 3.868211 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842351 12 C 3.690259 2.947929 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913774 14 C 3.907566 4.078741 6.383883 2.817896 5.030544 15 C 1.746420 4.122556 7.830926 3.028295 4.311534 16 C 5.224229 1.354168 3.585332 3.732544 3.468011 17 C 6.263105 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231380 9.970691 4.402061 5.658817 19 C 6.523381 2.334337 2.343256 4.864555 4.503746 20 C 7.400923 4.104795 2.352578 4.138417 4.649511 21 C 5.974321 3.823190 6.096930 4.213012 1.339807 22 C 1.715954 5.987188 10.143479 5.145489 5.886037 23 C 7.484977 3.585755 1.342516 4.990995 4.981487 24 C 3.981276 7.611442 11.132780 5.194477 6.606775 25 C 7.101051 5.371566 6.595987 4.028465 2.091107 26 C 4.702330 8.697063 12.431397 6.561034 7.739773 27 C 4.972724 8.035805 11.077411 4.907427 6.668954 28 C 6.075434 9.970150 13.536623 7.480934 8.751576 29 C 6.288949 9.396972 12.299247 6.075924 7.816938 30 C 6.760021 10.287462 13.479586 7.274946 8.788617 31 C 8.189623 11.681913 14.744559 8.502932 10.026621 32 H 2.768343 2.316958 6.059563 3.303624 4.109161 33 H 3.302326 3.874602 7.430176 2.594447 2.073587 34 H 3.426743 2.292638 6.335062 3.354312 2.059989 35 H 4.375190 4.935868 6.942035 2.530221 5.197006 36 H 4.777782 3.898594 5.454469 3.106198 5.180180 37 H 3.805485 4.584556 7.067702 3.846044 5.941346 38 H 5.231086 4.596655 6.384622 0.976351 2.453996 39 H 6.480288 4.487371 4.492150 2.334601 3.854113 40 H 6.918750 2.572204 2.608139 5.835071 5.204724 41 H 8.358690 5.187642 2.592095 4.761304 5.444790 42 H 5.873638 3.460036 6.132836 4.887693 2.128966 43 H 2.451548 6.799478 11.102267 6.189616 6.712675 44 H 8.037836 6.371221 7.086724 4.624115 3.132391 45 H 4.431610 8.669610 12.663308 7.057682 7.992760 46 H 4.903116 7.418958 10.158659 3.976438 6.005716 47 H 6.773649 10.826307 14.527366 8.519935 9.660871 48 H 7.111389 9.874374 12.421817 6.227053 8.113328 6 7 8 9 10 6 N 0.000000 7 N 5.093200 0.000000 8 N 6.947711 2.248898 0.000000 9 N 7.609872 10.680525 12.642823 0.000000 10 C 3.224681 2.979995 4.502937 10.372233 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568215 2.435994 3.608314 10.405339 1.545850 13 C 4.668198 3.413898 4.411663 11.817380 1.534908 14 C 3.027313 5.387648 7.030868 10.102396 2.553247 15 C 1.294894 4.904324 6.495948 8.865637 2.559134 16 C 5.508112 4.296590 4.685456 12.907885 2.568488 17 C 5.502007 3.690968 4.730453 12.220633 2.550361 18 C 1.380567 6.006291 7.749445 6.860023 4.441386 19 C 6.838259 5.214130 5.233337 14.207314 3.858552 20 C 6.834374 4.712666 5.270115 13.576148 3.841790 21 C 6.039710 2.196551 1.321868 12.233180 3.608805 22 C 2.310578 6.499938 7.949274 7.762346 4.818609 23 C 7.385861 5.360439 5.483247 14.486435 4.323990 24 C 2.459530 6.715388 8.589034 5.385711 5.549937 25 C 6.396141 1.319570 1.353749 11.705327 4.131714 26 C 3.743326 7.901433 9.662806 4.826437 6.836963 27 C 2.835622 6.502048 8.556958 4.827242 5.604628 28 C 4.877913 8.754114 10.581021 3.505928 7.933822 29 C 4.218915 7.509816 9.577876 3.506099 6.895692 30 C 5.071038 8.581718 10.544797 2.591169 7.962253 31 C 6.470541 9.713629 11.681189 1.157571 9.283553 32 H 3.325163 4.971258 6.098609 10.933564 2.140047 33 H 2.951509 2.743605 4.155589 9.429157 2.160037 34 H 4.047360 3.307180 3.916462 11.085977 2.190176 35 H 2.800506 5.296370 7.178659 9.321621 2.831437 36 H 4.063914 5.512391 6.991794 11.066417 2.771018 37 H 3.260303 6.391626 7.987816 10.147542 3.500365 38 H 3.788406 1.936380 4.070616 9.705256 1.941836 39 H 5.285141 3.541958 4.966329 11.529386 2.717360 40 H 7.564617 6.049101 5.785950 15.040504 4.718577 41 H 7.581927 5.288356 5.856434 13.996084 4.713669 42 H 6.386350 3.225862 2.150125 12.831846 4.018109 43 H 3.353033 7.361693 8.692818 7.728326 5.838061 44 H 7.104406 2.100426 2.150102 11.873664 4.966248 45 H 4.102476 8.320178 9.925621 5.627656 7.129277 46 H 2.456162 5.747417 7.888968 5.644797 4.820551 47 H 5.842588 9.707831 11.458185 3.488539 8.913230 48 H 4.847531 7.635388 9.765444 3.488565 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909458 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482311 17 C 3.573398 3.637195 1.393821 3.638624 4.925897 18 C 3.677314 4.447530 5.913080 4.281672 2.220235 19 C 4.428747 4.394621 2.447022 4.838492 5.817749 20 C 4.743184 4.798095 2.435651 4.690824 6.173754 21 C 4.908806 2.534343 3.634435 6.131025 5.437109 22 C 3.915862 4.591306 6.199819 4.752889 2.436930 23 C 5.063109 5.076351 2.789100 5.180204 6.522414 24 C 4.944727 5.565174 7.049313 5.337742 3.586703 25 C 5.647763 3.482865 4.230571 6.577862 6.158292 26 C 6.169479 6.707326 8.342666 6.602229 4.727624 27 C 5.224437 5.801310 7.058303 5.391872 4.123072 28 C 7.360381 7.830100 9.444384 7.679147 5.974444 29 C 6.585159 7.066699 8.326640 6.662306 5.506886 30 C 7.541999 7.989974 9.440532 7.708105 6.303167 31 C 8.921024 9.314671 10.743308 9.019285 7.718508 32 H 1.092440 2.818190 2.632071 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150937 2.584235 34 H 2.763592 1.088427 2.829345 4.234780 3.124230 35 H 2.166123 4.184943 3.545958 1.089664 2.747348 36 H 2.173305 4.243529 2.706238 1.091575 3.444016 37 H 2.164023 4.701770 4.015481 1.092057 2.717033 38 H 3.226267 2.421531 2.732427 3.781753 3.762086 39 H 3.769773 3.874665 2.128794 3.657344 4.961792 40 H 5.135175 5.076603 3.422168 5.610736 6.452104 41 H 5.629618 5.706792 3.420859 5.400963 7.035451 42 H 5.100022 2.872167 3.948750 6.410296 5.617545 43 H 4.949695 5.471039 7.202025 5.791727 3.495944 44 H 6.495764 4.466434 5.026142 7.293370 6.997884 45 H 6.352802 6.889987 8.610546 6.900628 4.854693 46 H 4.573724 5.193811 6.211208 4.641290 3.716934 47 H 8.298171 8.735662 10.428521 8.649614 6.869484 48 H 7.048105 7.490964 8.572901 6.996059 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770550 4.311583 6.817361 4.527923 4.993324 22 C 6.655308 7.304537 1.365202 8.002884 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809538 1.474491 9.261410 9.175917 25 C 4.891865 4.334082 7.260521 5.559536 5.060138 26 C 9.121509 9.165384 2.508653 10.484636 10.527537 27 C 8.106980 7.588391 2.483274 9.410391 8.960100 28 C 10.315349 10.158976 3.777489 11.671999 11.535152 29 C 9.426487 8.755982 3.761400 10.713395 10.118212 30 C 10.455549 9.979253 4.268880 11.779441 11.353155 31 C 11.805006 11.200676 5.702461 13.114967 12.565616 32 H 2.729751 3.852395 4.308329 3.955250 4.813364 33 H 4.129990 4.489636 3.627303 5.458383 5.741183 34 H 2.885646 4.120914 4.780935 4.156784 5.109397 35 H 4.551911 3.852936 4.097887 5.573264 5.002623 36 H 3.361484 3.016067 5.347729 4.144482 3.856223 37 H 4.532274 4.639146 4.297102 5.493852 5.581739 38 H 4.018289 2.897634 4.945040 5.073154 4.216857 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711101 4.810499 7.082698 4.396831 5.373131 43 H 7.574987 8.343802 2.209195 8.910942 9.590540 44 H 5.775761 4.881633 7.971022 6.339227 5.513378 45 H 9.244658 9.555650 2.738130 10.608522 10.890624 46 H 7.344170 6.628524 2.670668 8.604230 7.990015 47 H 11.246480 11.188682 4.651205 12.611119 12.563068 48 H 9.763957 8.836361 4.628265 10.997770 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880852 0.000000 23 C 5.064792 8.843783 0.000000 24 C 7.802313 2.535992 9.801303 0.000000 25 C 2.091251 7.685064 5.607202 7.944955 0.000000 26 C 8.860768 3.022855 11.099303 1.399540 9.080843 27 C 7.936826 3.768115 9.760562 1.398756 7.720693 28 C 9.888753 4.404175 12.203762 2.419884 9.895944 29 C 9.067238 4.948843 10.994800 2.420110 8.659455 30 C 9.985039 5.207664 12.159769 2.794542 9.706864 31 C 11.210631 6.617582 13.435054 4.228140 10.781468 32 H 4.949342 4.215000 4.827117 5.691298 6.038673 33 H 3.193495 3.840110 6.118094 4.646341 3.874323 34 H 2.645576 4.612639 5.095262 6.041783 4.138875 35 H 6.409986 4.863148 5.732623 4.903164 6.530401 36 H 6.161584 5.777408 4.325825 6.400536 6.584983 37 H 7.010154 4.625234 5.933983 5.362614 7.595335 38 H 3.695428 5.686334 5.117751 5.629172 3.157136 39 H 4.696124 7.296693 3.367186 7.442488 4.277550 40 H 5.036513 8.496842 2.160049 9.970515 6.306270 41 H 5.777101 9.441133 2.140363 9.854994 5.525636 42 H 1.080579 6.939690 5.170030 8.183468 3.150172 43 H 7.619105 1.079313 9.814888 2.940431 8.493791 44 H 3.135821 8.508925 6.193689 8.515218 1.080719 45 H 9.031103 2.725888 11.340417 2.160181 9.479169 46 H 7.315886 4.032310 8.856801 2.142823 6.987137 47 H 10.751027 5.063622 13.193131 3.402070 10.820696 48 H 9.376451 5.889394 11.147968 3.402579 8.736911 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143108 8.073157 7.520612 8.388542 33 H 5.737182 4.932146 6.831378 6.168599 7.019973 34 H 7.075876 6.484020 8.289678 7.789236 8.607699 35 H 6.228327 4.705066 7.171100 5.889987 7.028778 36 H 7.682948 6.378099 8.743802 7.617249 8.718045 37 H 6.505442 5.570982 7.606680 6.820913 7.747056 38 H 6.959853 5.265375 7.809261 6.338713 7.541543 39 H 8.828304 7.042247 9.714182 8.117326 9.400678 40 H 11.134242 10.228523 12.370564 11.558878 12.568289 41 H 11.231737 9.510611 12.167559 10.591839 11.879298 42 H 9.171207 8.481535 10.279423 9.667350 10.508084 43 H 2.911877 4.308463 4.245221 5.306975 5.283364 44 H 9.651394 8.140518 10.355400 8.957794 10.039834 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339457 3.261684 0.000000 34 H 9.971785 2.607924 1.776995 0.000000 35 H 8.275532 3.056800 4.260239 4.741854 0.000000 36 H 10.002450 2.497681 4.720025 4.531786 1.773557 37 H 9.062117 2.474144 4.856484 4.875068 1.772128 38 H 8.709870 4.038314 2.607911 3.470406 3.481984 39 H 10.552864 4.316416 4.532601 4.583819 3.554039 40 H 13.930729 4.477542 6.132899 4.634447 6.440770 41 H 13.029247 5.793654 6.596469 6.109987 5.567823 42 H 11.780020 4.913403 3.572568 2.544425 6.844852 43 H 6.622370 5.148460 4.681872 5.396935 5.917525 44 H 11.016964 6.969711 4.771450 5.191000 7.127662 45 H 4.579729 6.834849 5.941173 7.096613 6.686541 46 H 4.594104 5.578119 4.441518 5.976140 3.856664 47 H 2.673828 8.949030 7.719904 9.129456 8.186927 48 H 2.673286 8.049715 6.655127 8.309839 6.110491 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172098 4.713903 2.411613 0.000000 40 H 4.945650 6.135930 6.050701 4.946158 0.000000 41 H 4.526605 6.290910 4.766487 2.496798 4.293170 42 H 6.431116 7.187115 4.525692 5.368896 4.686323 43 H 6.811410 5.584019 6.681909 8.357015 9.336755 44 H 7.267924 8.342359 3.680391 4.659991 7.120916 45 H 7.986546 6.708189 7.486714 9.330534 11.168728 46 H 5.554952 4.968865 4.350242 6.025485 9.475621 47 H 9.725723 8.515287 8.840216 10.770713 13.271298 48 H 7.866934 7.239281 6.419513 8.091033 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245826 0.000000 43 H 10.485729 7.604713 0.000000 44 H 5.789355 4.165970 9.320095 0.000000 45 H 11.665531 9.218042 2.251059 10.132360 0.000000 46 H 8.494198 7.927802 4.779872 7.380595 4.288990 47 H 13.217114 11.093127 4.694034 11.287979 2.451716 48 H 10.537397 10.067865 6.327538 8.914855 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718496036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2540 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1635 758. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000876 -0.000003774 -0.000002436 2 9 0.000000499 -0.000002545 -0.000000437 3 9 -0.000000320 0.000001681 0.000000491 4 8 -0.000000409 0.000001571 0.000000714 5 7 0.000000039 -0.000000987 0.000003683 6 7 0.000000284 -0.000000394 -0.000001855 7 7 -0.000000110 0.000000577 0.000004243 8 7 0.000000102 -0.000001137 0.000006383 9 7 -0.000000548 0.000002459 -0.000000786 10 6 -0.000000047 0.000000154 0.000000240 11 6 0.000000072 -0.000000568 -0.000001933 12 6 0.000000243 -0.000001444 0.000001612 13 6 0.000000026 0.000000566 0.000000259 14 6 -0.000000172 0.000001294 -0.000003114 15 6 0.000000180 -0.000000875 -0.000001818 16 6 0.000000088 -0.000000812 -0.000000052 17 6 -0.000000429 0.000002296 0.000000721 18 6 0.000000239 -0.000001435 -0.000001981 19 6 0.000000089 -0.000000462 -0.000000019 20 6 -0.000000565 0.000002700 0.000000785 21 6 0.000000178 -0.000002053 0.000004571 22 6 0.000000641 -0.000003074 -0.000002267 23 6 -0.000000247 0.000001288 0.000000436 24 6 0.000000196 -0.000000607 -0.000001739 25 6 -0.000000251 0.000000335 0.000005918 26 6 0.000000252 -0.000001549 -0.000002074 27 6 -0.000000292 0.000001094 -0.000000955 28 6 0.000000228 -0.000000840 -0.000001694 29 6 -0.000000482 0.000002062 -0.000000998 30 6 -0.000000292 0.000000958 -0.000001169 31 6 0.000000038 0.000002008 -0.000001210 32 1 0.000000322 -0.000001523 -0.000002260 33 1 0.000000304 -0.000001614 0.000001642 34 1 0.000000517 -0.000002732 0.000001187 35 1 -0.000000379 0.000002308 -0.000002771 36 1 -0.000000268 0.000001808 -0.000003102 37 1 -0.000000049 0.000000805 -0.000004574 38 1 -0.000000426 0.000001809 0.000002138 39 1 -0.000000660 0.000003375 0.000000957 40 1 0.000000314 -0.000001554 -0.000000292 41 1 -0.000000814 0.000004080 0.000001093 42 1 0.000000580 -0.000003290 0.000004158 43 1 0.000000843 -0.000004349 -0.000002647 44 1 -0.000000433 0.000001463 0.000007039 45 1 0.000000656 -0.000002923 -0.000002655 46 1 -0.000000373 0.000001972 -0.000000811 47 1 0.000000385 -0.000001527 -0.000002203 48 1 -0.000000625 0.000003407 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007039 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000061 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 2.64D-11 DEPred=-2.16D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00283 0.00314 0.00372 0.00529 Eigenvalues --- 0.00705 0.01014 0.01306 0.01492 0.01535 Eigenvalues --- 0.01827 0.01843 0.01971 0.02102 0.02121 Eigenvalues --- 0.02172 0.02177 0.02200 0.02212 0.02214 Eigenvalues --- 0.02226 0.02234 0.02238 0.02248 0.02267 Eigenvalues --- 0.02277 0.02304 0.02312 0.02328 0.02494 Eigenvalues --- 0.02530 0.02611 0.02972 0.03899 0.04083 Eigenvalues --- 0.04894 0.04946 0.05507 0.05588 0.05686 Eigenvalues --- 0.05757 0.05871 0.06708 0.06781 0.07167 Eigenvalues --- 0.07831 0.08227 0.08549 0.09378 0.12664 Eigenvalues --- 0.14848 0.15411 0.15792 0.15960 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16031 0.16074 0.16175 0.16606 0.17071 Eigenvalues --- 0.18106 0.19168 0.20188 0.21991 0.22288 Eigenvalues --- 0.22729 0.23099 0.23280 0.23939 0.24147 Eigenvalues --- 0.24233 0.24607 0.24792 0.24844 0.25002 Eigenvalues --- 0.25110 0.25683 0.25845 0.26442 0.27390 Eigenvalues --- 0.27888 0.28732 0.29441 0.30627 0.31529 Eigenvalues --- 0.31993 0.32712 0.33794 0.34578 0.34719 Eigenvalues --- 0.34745 0.34803 0.34988 0.35189 0.35277 Eigenvalues --- 0.35492 0.35523 0.35560 0.35565 0.35626 Eigenvalues --- 0.35715 0.35756 0.35830 0.36032 0.36159 Eigenvalues --- 0.36390 0.40387 0.42150 0.42667 0.42952 Eigenvalues --- 0.43358 0.44284 0.45481 0.46261 0.46616 Eigenvalues --- 0.46988 0.47111 0.47760 0.47877 0.48131 Eigenvalues --- 0.48704 0.49272 0.50260 0.50659 0.52398 Eigenvalues --- 0.52892 0.53918 0.55633 0.56472 0.61551 Eigenvalues --- 0.64281 0.66344 1.29793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.17040593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31307 0.68693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 -0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 0.00000 2.10167 A4 1.90725 0.00000 -0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 -0.00000 0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 0.00000 -0.00000 0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 -0.00000 0.00000 -0.00000 1.90682 A27 2.14019 0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 -0.00000 1.89890 A34 1.89604 0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 0.00000 -0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 0.00000 2.16108 A42 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 A44 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A45 2.00011 0.00000 -0.00000 0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 0.00000 2.20742 A48 2.04470 0.00000 -0.00000 0.00000 -0.00000 2.04470 A49 2.11247 0.00000 0.00000 -0.00000 0.00000 2.11247 A50 2.12601 -0.00000 -0.00000 0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 0.00000 2.09360 A54 1.92773 0.00000 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A73 2.07510 -0.00000 -0.00000 0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 -0.00000 0.00000 -0.00000 2.09928 A75 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 0.00000 -0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 -0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09399 A83 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 A85 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D1 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12056 0.00000 -0.00000 0.00000 -0.00000 3.12056 D3 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 -0.00000 0.00000 3.13183 D5 -2.81663 -0.00000 -0.00000 0.00000 -0.00000 -2.81663 D6 -0.73525 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.212887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737061 2.564732 2 9 0 -3.544780 -1.107372 1.738452 3 9 0 -7.011338 -1.099629 -1.401433 4 8 0 -0.866043 0.263503 -1.274683 5 7 0 -2.120270 2.042329 0.700349 6 7 0 1.542527 -1.025594 0.240067 7 7 0 -1.828666 2.733634 -0.426305 8 7 0 -3.467610 3.764071 0.718075 9 7 0 8.636043 0.981121 -1.648130 10 6 0 -1.556168 -0.220552 -0.145397 11 6 0 -0.890701 -1.571301 0.260461 12 6 0 -1.423964 0.804104 1.004498 13 6 0 -3.034904 -0.459605 -0.480263 14 6 0 -0.808298 -2.532546 -0.929258 15 6 0 0.475833 -1.395607 0.874105 16 6 0 -3.959173 -0.888796 0.467911 17 6 0 -3.520964 -0.258230 -1.770972 18 6 0 2.648814 -0.981797 1.064796 19 6 0 -5.295035 -1.111726 0.193875 20 6 0 -4.854967 -0.468470 -2.098807 21 6 0 -3.099388 2.671295 1.364285 22 6 0 2.405622 -1.334661 2.360990 23 6 0 -5.718572 -0.891582 -1.105086 24 6 0 3.945441 -0.568351 0.497396 25 6 0 -2.664450 3.753311 -0.371629 26 6 0 5.125015 -0.624017 1.248542 27 6 0 4.006346 -0.107722 -0.821933 28 6 0 6.332195 -0.226150 0.702682 29 6 0 5.208933 0.291775 -1.378958 30 6 0 6.379055 0.234972 -0.616905 31 6 0 7.627768 0.647613 -1.187558 32 1 0 -1.534384 -2.011845 1.025326 33 1 0 -0.367362 1.031242 1.152876 34 1 0 -1.840873 0.414373 1.931304 35 1 0 -0.152129 -2.126597 -1.698683 36 1 0 -1.796697 -2.698725 -1.361680 37 1 0 -0.410318 -3.496101 -0.604045 38 1 0 -1.061910 1.216712 -1.353994 39 1 0 -2.822820 0.065065 -2.532458 40 1 0 -5.975419 -1.444178 0.967226 41 1 0 -5.224021 -0.310124 -3.104706 42 1 0 -3.501643 2.306735 2.298597 43 1 0 3.091892 -1.375266 3.193037 44 1 0 -2.689601 4.510795 -1.142044 45 1 0 5.107723 -0.987208 2.269413 46 1 0 3.094617 -0.066152 -1.404073 47 1 0 7.240166 -0.273713 1.292418 48 1 0 5.246069 0.648847 -2.401629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621145 4.258393 6.295939 0.000000 5 N 5.098844 3.609362 6.181580 2.939058 0.000000 6 N 2.557018 5.304011 8.710259 3.123691 4.800010 7 N 5.965147 4.731231 6.519576 2.783512 1.353620 8 N 7.173625 4.977759 6.380118 4.795124 2.186329 9 N 9.344853 12.814179 15.787048 9.536460 11.060732 10 C 3.868210 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073080 6.359761 2.392443 3.842351 12 C 3.690258 2.947929 6.374280 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420319 2.913773 14 C 3.907567 4.078741 6.383879 2.817897 5.030544 15 C 1.746420 4.122561 7.830926 3.028294 4.311537 16 C 5.224232 1.354168 3.585332 3.732543 3.468008 17 C 6.263104 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231387 9.970692 4.402062 5.658827 19 C 6.523385 2.334337 2.343256 4.864555 4.503744 20 C 7.400923 4.104795 2.352578 4.138416 4.649511 21 C 5.974322 3.823179 6.096919 4.213010 1.339807 22 C 1.715954 5.987194 10.143481 5.145487 5.886042 23 C 7.484979 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611450 11.132781 5.194480 6.606792 25 C 7.101051 5.371560 6.595980 4.028465 2.091107 26 C 4.702330 8.697067 12.431397 6.561030 7.739772 27 C 4.972725 8.035818 11.077412 4.907440 6.668995 28 C 6.075435 9.970156 13.536622 7.480933 8.751582 29 C 6.288949 9.396986 12.299249 6.075936 7.816980 30 C 6.760022 10.287472 13.479587 7.274952 8.788642 31 C 8.189624 11.681923 14.744559 8.502938 10.026649 32 H 2.768343 2.316961 6.059564 3.303623 4.109160 33 H 3.302326 3.874603 7.430176 2.594445 2.073587 34 H 3.426742 2.292640 6.335065 3.354312 2.059988 35 H 4.375192 4.935868 6.942029 2.530222 5.197006 36 H 4.777783 3.898592 5.454463 3.106200 5.180179 37 H 3.805487 4.584557 7.067699 3.846045 5.941346 38 H 5.231084 4.596654 6.384620 0.976351 2.453996 39 H 6.480286 4.487372 4.492150 2.334600 3.854113 40 H 6.918754 2.572204 2.608139 5.835071 5.204721 41 H 8.358690 5.187642 2.592095 4.761303 5.444790 42 H 5.873640 3.460021 6.132821 4.887690 2.128966 43 H 2.451547 6.799485 11.102269 6.189614 6.712680 44 H 8.037836 6.371215 7.086716 4.624116 3.132391 45 H 4.431611 8.669611 12.663308 7.057674 7.992743 46 H 4.903116 7.418975 10.158662 3.976461 6.005775 47 H 6.773650 10.826310 14.527365 8.519931 9.660867 48 H 7.111390 9.874391 12.421819 6.227070 8.113385 6 7 8 9 10 6 N 0.000000 7 N 5.093210 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609872 10.680556 12.642869 0.000000 10 C 3.224684 2.979997 4.502934 10.372241 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568224 2.435994 3.608314 10.405360 1.545851 13 C 4.668200 3.413898 4.411654 11.817385 1.534907 14 C 3.027310 5.387650 7.030863 10.102386 2.553247 15 C 1.294893 4.904326 6.495950 8.865637 2.559134 16 C 5.508115 4.296590 4.685444 12.907892 2.568488 17 C 5.502006 3.690970 4.730445 12.220634 2.550360 18 C 1.380567 6.006300 7.749459 6.860024 4.441389 19 C 6.838261 5.214129 5.233323 14.207320 3.858552 20 C 6.834373 4.712668 5.270103 13.576147 3.841790 21 C 6.039721 2.196551 1.321868 12.233220 3.608801 22 C 2.310578 6.499941 7.949283 7.762347 4.818610 23 C 7.385861 5.360439 5.483233 14.486437 4.323990 24 C 2.459530 6.715403 8.589057 5.385711 5.549942 25 C 6.396152 1.319570 1.353749 11.705368 4.131713 26 C 3.743328 7.901431 9.662811 4.826437 6.836962 27 C 2.835620 6.502091 8.557010 4.827242 5.604641 28 C 4.877914 8.754118 10.581034 3.505928 7.933823 29 C 4.218914 7.509862 9.577932 3.506100 6.895705 30 C 5.071038 8.581743 10.544834 2.591169 7.962260 31 C 6.470540 9.713657 11.681231 1.157571 9.283561 32 H 3.325163 4.971258 6.098604 10.933563 2.140047 33 H 2.951521 2.743603 4.155591 9.429181 2.160037 34 H 4.047367 3.307180 3.916462 11.085996 2.190177 35 H 2.800503 5.296373 7.178656 9.321611 2.831436 36 H 4.063912 5.512393 6.991786 11.066407 2.771019 37 H 3.260297 6.391628 7.987812 10.147526 3.500365 38 H 3.788411 1.936382 4.070615 9.705272 1.941835 39 H 5.285139 3.541961 4.966323 11.529386 2.717360 40 H 7.564620 6.049100 5.785935 15.040511 4.718577 41 H 7.581924 5.288358 5.856423 13.996081 4.713669 42 H 6.386361 3.225862 2.150125 12.831886 4.018103 43 H 3.353033 7.361697 8.692829 7.728328 5.838062 44 H 7.104417 2.100426 2.150102 11.873707 4.966247 45 H 4.102479 8.320159 9.925605 5.627655 7.129271 46 H 2.456158 5.747482 7.889040 5.644798 4.820572 47 H 5.842590 9.707824 11.458186 3.488538 8.913228 48 H 4.847528 7.635451 9.765519 3.488565 7.219201 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818640 4.482314 17 C 3.573396 3.637196 1.393821 3.638620 4.925896 18 C 3.677314 4.447538 5.913082 4.281669 2.220236 19 C 4.428747 4.394622 2.447022 4.838489 5.817751 20 C 4.743183 4.798096 2.435651 4.690820 6.173752 21 C 4.908803 2.534343 3.634426 6.131020 5.437111 22 C 3.915861 4.591309 6.199820 4.752888 2.436930 23 C 5.063109 5.076351 2.789100 5.180200 6.522414 24 C 4.944727 5.565186 7.049316 5.337737 3.586704 25 C 5.647762 3.482865 4.230567 6.577861 6.158294 26 C 6.169480 6.707325 8.342665 6.602234 4.727625 27 C 5.224435 5.801340 7.058312 5.391854 4.123071 28 C 7.360382 7.830104 9.444385 7.679149 5.974445 29 C 6.585156 7.066730 8.326648 6.662288 5.506885 30 C 7.541999 7.989991 9.440536 7.708097 6.303167 31 C 8.921024 9.314691 10.743313 9.019276 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829347 4.234780 3.124232 35 H 2.166123 4.184944 3.545955 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226267 2.421531 2.732425 3.781753 3.762086 39 H 3.769772 3.874665 2.128794 3.657340 4.961789 40 H 5.135175 5.076603 3.422168 5.610734 6.452107 41 H 5.629616 5.706793 3.420859 5.400958 7.035449 42 H 5.100017 2.872167 3.948740 6.410288 5.617547 43 H 4.949695 5.471043 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026138 7.293369 6.997886 45 H 6.352806 6.889974 8.610543 6.900642 4.854696 46 H 4.573720 5.193856 6.211220 4.641260 3.716931 47 H 8.298173 8.735659 10.428519 8.649621 6.869485 48 H 7.048101 7.491004 8.572912 6.996034 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770539 4.311575 6.817375 4.527910 4.993315 22 C 6.655311 7.304536 1.365201 8.002888 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809538 1.474491 9.261414 9.175916 25 C 4.891859 4.334078 7.260533 5.559528 5.060132 26 C 9.121511 9.165381 2.508653 10.484637 10.527534 27 C 8.106989 7.588395 2.483274 9.410398 8.960102 28 C 10.315352 10.158974 3.777490 11.672002 11.535149 29 C 9.426497 8.755986 3.761400 10.713401 10.118213 30 C 10.455555 9.979253 4.268881 11.779446 11.353154 31 C 11.805013 11.200677 5.702461 13.114972 12.565616 32 H 2.729753 3.852395 4.308329 3.955253 4.813365 33 H 4.129991 4.489636 3.627314 5.458384 5.741182 34 H 2.885648 4.120916 4.780943 4.156787 5.109400 35 H 4.551908 3.852930 4.097885 5.573260 5.002616 36 H 3.361481 3.016063 5.347728 4.144477 3.856217 37 H 4.532273 4.639143 4.297097 5.493850 5.581735 38 H 4.018287 2.897632 4.945044 5.073152 4.216855 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711086 4.810489 7.082713 4.396815 5.373119 43 H 7.574991 8.343801 2.209195 8.910947 9.590540 44 H 5.775755 4.881630 7.971034 6.339220 5.513373 45 H 9.244658 9.555645 2.738132 10.608522 10.890621 46 H 7.344183 6.628531 2.670667 8.604239 7.990019 47 H 11.246481 11.188678 4.651205 12.611119 12.563064 48 H 9.763969 8.836367 4.628265 10.997779 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064781 8.843785 0.000000 24 C 7.802335 2.535993 9.801305 0.000000 25 C 2.091251 7.685070 5.607195 7.944975 0.000000 26 C 8.860772 3.022855 11.099302 1.399540 9.080843 27 C 7.936873 3.768116 9.760566 1.398756 7.720743 28 C 9.888765 4.404175 12.203762 2.419884 9.895953 29 C 9.067287 4.948844 10.994803 2.420110 8.659509 30 C 9.985072 5.207665 12.159770 2.794542 9.706897 31 C 11.210668 6.617584 13.435055 4.228140 10.781506 32 H 4.949337 4.215000 4.827118 5.691298 6.038671 33 H 3.193498 3.840115 6.118095 4.646357 3.874324 34 H 2.645575 4.612642 5.095266 6.041794 4.138875 35 H 6.409983 4.863148 5.732617 4.903160 6.530401 36 H 6.161575 5.777407 4.325819 6.400532 6.584980 37 H 7.010150 4.625233 5.933980 5.362606 7.595334 38 H 3.695426 5.686334 5.117749 5.629179 3.157136 39 H 4.696119 7.296690 3.367186 7.442486 4.277548 40 H 5.036500 8.496848 2.160048 9.970520 6.306262 41 H 5.777093 9.441131 2.140363 9.854991 5.525632 42 H 1.080579 6.939700 5.170015 8.183490 3.150172 43 H 7.619116 1.079313 9.814890 2.940431 8.493799 44 H 3.135821 8.508931 6.193682 8.515238 1.080719 45 H 9.031089 2.725887 11.340416 2.160181 9.479150 46 H 7.315950 4.032311 8.856807 2.142823 6.987209 47 H 10.751029 5.063622 13.193129 3.402070 10.820693 48 H 9.376516 5.889396 11.147972 3.402579 8.736985 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806136 6.143106 8.073158 7.520610 8.388541 33 H 5.737181 4.932184 6.831382 6.168636 7.019994 34 H 7.075875 6.484047 8.289682 7.789264 8.607715 35 H 6.228332 4.705047 7.171103 5.889969 7.028770 36 H 7.682952 6.378083 8.743804 7.617233 8.718038 37 H 6.505448 5.570953 7.606682 6.820886 7.747042 38 H 6.959850 5.265400 7.809261 6.338738 7.541556 39 H 8.828300 7.042249 9.714178 8.117328 9.400676 40 H 11.134245 10.228531 12.370567 11.558885 12.568295 41 H 11.231733 9.510610 12.167555 10.591837 11.879295 42 H 9.171213 8.481581 10.279437 9.667399 10.508118 43 H 2.911876 4.308466 4.245221 5.306979 5.283366 44 H 9.651394 8.140570 10.355408 8.957851 10.039868 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339480 3.261685 0.000000 34 H 9.971804 2.607924 1.776995 0.000000 35 H 8.275523 3.056800 4.260242 4.741855 0.000000 36 H 10.002441 2.497681 4.720026 4.531785 1.773557 37 H 9.062102 2.474144 4.856486 4.875068 1.772128 38 H 8.709884 4.038313 2.607910 3.470406 3.481985 39 H 10.552863 4.316417 4.532600 4.583821 3.554033 40 H 13.930735 4.477545 6.132900 4.634450 6.440766 41 H 13.029244 5.793655 6.596468 6.109990 5.567815 42 H 11.780057 4.913396 3.572572 2.544424 6.844846 43 H 6.622373 5.148459 4.681877 5.396938 5.917524 44 H 11.017003 6.969709 4.771450 5.191000 7.127663 45 H 4.579729 6.834853 5.941157 7.096599 6.686556 46 H 4.594104 5.578114 4.441573 5.976178 3.856629 47 H 2.673828 8.949032 7.719901 9.129452 8.186934 48 H 2.673286 8.049711 6.655174 8.309875 6.110463 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816389 0.000000 39 H 3.172095 4.713900 2.411612 0.000000 40 H 4.945645 6.135929 6.050699 4.946158 0.000000 41 H 4.526600 6.290905 4.766485 2.496798 4.293170 42 H 6.431104 7.187108 4.525690 5.368890 4.686306 43 H 6.811408 5.584017 6.681909 8.357013 9.336761 44 H 7.267923 8.342359 3.680392 4.659990 7.120907 45 H 7.986560 6.708210 7.486702 9.330528 11.168730 46 H 5.554925 4.968820 4.350283 6.025491 9.475630 47 H 9.725729 8.515296 8.840211 10.770707 13.271300 48 H 7.866911 7.239242 6.419549 8.091038 11.901753 41 42 43 44 45 41 H 0.000000 42 H 6.245816 0.000000 43 H 10.485728 7.604725 0.000000 44 H 5.789350 4.165970 9.320102 0.000000 45 H 11.665527 9.218030 2.251054 10.132341 0.000000 46 H 8.494199 7.927862 4.779875 7.380669 4.288990 47 H 13.217109 11.093131 4.694033 11.287975 2.451715 48 H 10.537397 10.067928 6.327542 8.914934 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714384977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3459 3184. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000673 -0.000003520 -0.000002594 2 9 0.000000508 -0.000002509 -0.000000576 3 9 -0.000000379 0.000001668 0.000000475 4 8 -0.000000336 0.000001693 0.000000647 5 7 0.000000176 -0.000001257 0.000003493 6 7 0.000000117 -0.000000309 -0.000001669 7 7 -0.000000195 0.000000472 0.000004410 8 7 0.000000117 -0.000000979 0.000006057 9 7 -0.000000397 0.000002546 -0.000000869 10 6 -0.000000004 0.000000151 0.000000335 11 6 0.000000162 -0.000000425 -0.000001696 12 6 0.000000205 -0.000001411 0.000001592 13 6 -0.000000166 0.000000551 0.000000234 14 6 -0.000000159 0.000001219 -0.000003177 15 6 0.000000257 -0.000001237 -0.000001873 16 6 0.000000182 -0.000000841 0.000000146 17 6 -0.000000488 0.000002303 0.000000684 18 6 0.000000261 -0.000001453 -0.000002062 19 6 0.000000128 -0.000000459 0.000000028 20 6 -0.000000565 0.000002704 0.000000789 21 6 0.000000386 -0.000002080 0.000004625 22 6 0.000000729 -0.000003168 -0.000002270 23 6 -0.000000196 0.000001336 0.000000338 24 6 0.000000126 -0.000000578 -0.000001754 25 6 -0.000000366 0.000000459 0.000006083 26 6 0.000000421 -0.000001593 -0.000002074 27 6 -0.000000215 0.000001240 -0.000001116 28 6 0.000000243 -0.000000825 -0.000001831 29 6 -0.000000392 0.000002061 -0.000000848 30 6 -0.000000150 0.000001041 -0.000001296 31 6 -0.000000470 0.000001796 -0.000000952 32 1 0.000000321 -0.000001488 -0.000002289 33 1 0.000000232 -0.000001616 0.000001647 34 1 0.000000505 -0.000002768 0.000001171 35 1 -0.000000376 0.000002310 -0.000002778 36 1 -0.000000273 0.000001794 -0.000003105 37 1 -0.000000054 0.000000807 -0.000004579 38 1 -0.000000358 0.000001807 0.000002093 39 1 -0.000000667 0.000003348 0.000000983 40 1 0.000000298 -0.000001559 -0.000000267 41 1 -0.000000824 0.000004076 0.000001089 42 1 0.000000507 -0.000003318 0.000004288 43 1 0.000000922 -0.000004318 -0.000002580 44 1 -0.000000426 0.000001442 0.000007041 45 1 0.000000647 -0.000003007 -0.000002631 46 1 -0.000000352 0.000002025 -0.000000775 47 1 0.000000352 -0.000001595 -0.000002208 48 1 -0.000000665 0.000003463 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007041 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000042 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= -5.37D-11 DEPred=-3.21D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00288 0.00301 0.00408 0.00518 Eigenvalues --- 0.00689 0.01014 0.01309 0.01486 0.01527 Eigenvalues --- 0.01819 0.01843 0.01968 0.02093 0.02121 Eigenvalues --- 0.02172 0.02178 0.02190 0.02211 0.02213 Eigenvalues --- 0.02225 0.02230 0.02239 0.02245 0.02268 Eigenvalues --- 0.02277 0.02303 0.02312 0.02328 0.02478 Eigenvalues --- 0.02530 0.02605 0.02966 0.03857 0.03997 Eigenvalues --- 0.04850 0.04930 0.05458 0.05575 0.05677 Eigenvalues --- 0.05698 0.05882 0.06696 0.06730 0.07151 Eigenvalues --- 0.07690 0.08151 0.08604 0.09337 0.12418 Eigenvalues --- 0.14309 0.14999 0.15470 0.15958 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16030 0.16079 0.16114 0.16617 0.17043 Eigenvalues --- 0.17829 0.18868 0.20168 0.21992 0.22096 Eigenvalues --- 0.22604 0.22744 0.23199 0.23655 0.24064 Eigenvalues --- 0.24180 0.24585 0.24805 0.24834 0.24995 Eigenvalues --- 0.25081 0.25632 0.25859 0.26469 0.27288 Eigenvalues --- 0.27747 0.28735 0.29443 0.30539 0.31586 Eigenvalues --- 0.31739 0.32664 0.33836 0.34576 0.34715 Eigenvalues --- 0.34753 0.34798 0.34999 0.35133 0.35244 Eigenvalues --- 0.35412 0.35494 0.35524 0.35561 0.35627 Eigenvalues --- 0.35707 0.35750 0.35763 0.36025 0.36180 Eigenvalues --- 0.36413 0.40181 0.41836 0.42191 0.42759 Eigenvalues --- 0.43286 0.44126 0.45260 0.46092 0.46370 Eigenvalues --- 0.46936 0.47098 0.47720 0.47815 0.48103 Eigenvalues --- 0.48723 0.48993 0.50096 0.50361 0.51922 Eigenvalues --- 0.52540 0.53676 0.55003 0.56461 0.61513 Eigenvalues --- 0.64015 0.65795 1.29285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.99208258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65643 0.34357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 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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=-6.718294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737062 2.564732 2 9 0 -3.544778 -1.107372 1.738453 3 9 0 -7.011339 -1.099632 -1.401428 4 8 0 -0.866044 0.263500 -1.274685 5 7 0 -2.120269 2.042330 0.700344 6 7 0 1.542527 -1.025593 0.240067 7 7 0 -1.828666 2.733632 -0.426312 8 7 0 -3.467604 3.764076 0.718069 9 7 0 8.636042 0.981126 -1.648126 10 6 0 -1.556169 -0.220552 -0.145398 11 6 0 -0.890702 -1.571302 0.260462 12 6 0 -1.423964 0.804105 1.004495 13 6 0 -3.034904 -0.459607 -0.480262 14 6 0 -0.808298 -2.532547 -0.929257 15 6 0 0.475833 -1.395607 0.874105 16 6 0 -3.959173 -0.888797 0.467913 17 6 0 -3.520967 -0.258232 -1.770971 18 6 0 2.648813 -0.981798 1.064796 19 6 0 -5.295035 -1.111727 0.193879 20 6 0 -4.854970 -0.468473 -2.098804 21 6 0 -3.099384 2.671301 1.364281 22 6 0 2.405622 -1.334662 2.360991 23 6 0 -5.718573 -0.891584 -1.105082 24 6 0 3.945441 -0.568351 0.497397 25 6 0 -2.664447 3.753310 -0.371638 26 6 0 5.125016 -0.624030 1.248539 27 6 0 4.006344 -0.107708 -0.821928 28 6 0 6.332197 -0.226162 0.702679 29 6 0 5.208930 0.291790 -1.378952 30 6 0 6.379054 0.234974 -0.616902 31 6 0 7.627768 0.647616 -1.187555 32 1 0 -1.534385 -2.011845 1.025326 33 1 0 -0.367363 1.031243 1.152873 34 1 0 -1.840873 0.414376 1.931302 35 1 0 -0.152129 -2.126597 -1.698683 36 1 0 -1.796696 -2.698726 -1.361680 37 1 0 -0.410318 -3.496102 -0.604044 38 1 0 -1.061910 1.216709 -1.353997 39 1 0 -2.822823 0.065062 -2.532458 40 1 0 -5.975417 -1.444180 0.967230 41 1 0 -5.224025 -0.310128 -3.104703 42 1 0 -3.501637 2.306744 2.298595 43 1 0 3.091892 -1.375267 3.193037 44 1 0 -2.689598 4.510793 -1.142054 45 1 0 5.107726 -0.987232 2.269405 46 1 0 3.094613 -0.066128 -1.404065 47 1 0 7.240169 -0.273734 1.292412 48 1 0 5.246065 0.648873 -2.401618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739293 4.677175 0.000000 4 O 4.621147 4.258392 6.295939 0.000000 5 N 5.098846 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304009 8.710259 3.123691 4.800008 7 N 5.965149 4.731232 6.519576 2.783510 1.353620 8 N 7.173628 4.977765 6.380124 4.795124 2.186329 9 N 9.344853 12.814176 15.787050 9.536460 11.060728 10 C 3.868211 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690261 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913773 14 C 3.907566 4.078741 6.383880 2.817895 5.030544 15 C 1.746420 4.122558 7.830926 3.028294 4.311537 16 C 5.224230 1.354168 3.585332 3.732543 3.468010 17 C 6.263105 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231384 9.970692 4.402063 5.658827 19 C 6.523383 2.334337 2.343256 4.864555 4.503745 20 C 7.400923 4.104795 2.352578 4.138416 4.649511 21 C 5.974325 3.823185 6.096924 4.213010 1.339807 22 C 1.715954 5.987192 10.143480 5.145489 5.886044 23 C 7.484978 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611448 11.132782 5.194481 6.606791 25 C 7.101053 5.371563 6.595983 4.028465 2.091107 26 C 4.702330 8.697066 12.431398 6.561034 7.739777 27 C 4.972725 8.035814 11.077413 4.907438 6.668985 28 C 6.075434 9.970155 13.536624 7.480936 8.751585 29 C 6.288949 9.396982 12.299250 6.075935 7.816970 30 C 6.760022 10.287470 13.479588 7.274953 8.788639 31 C 8.189624 11.681921 14.744561 8.502939 10.026645 32 H 2.768343 2.316960 6.059562 3.303623 4.109161 33 H 3.302329 3.874602 7.430176 2.594446 2.073587 34 H 3.426745 2.292639 6.335063 3.354312 2.059989 35 H 4.375191 4.935868 6.942031 2.530220 5.197005 36 H 4.777783 3.898592 5.454464 3.106198 5.180179 37 H 3.805485 4.584556 7.067699 3.846043 5.941345 38 H 5.231085 4.596654 6.384621 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334600 3.854112 40 H 6.918752 2.572204 2.608139 5.835071 5.204723 41 H 8.358690 5.187642 2.592095 4.761304 5.444790 42 H 5.873642 3.460030 6.132828 4.887691 2.128966 43 H 2.451548 6.799482 11.102268 6.189616 6.712682 44 H 8.037838 6.371218 7.086719 4.624115 3.132391 45 H 4.431611 8.669611 12.663309 7.057679 7.992754 46 H 4.903116 7.418970 10.158662 3.976455 6.005758 47 H 6.773650 10.826310 14.527366 8.519935 9.660875 48 H 7.111390 9.874386 12.421820 6.227067 8.113370 6 7 8 9 10 6 N 0.000000 7 N 5.093209 0.000000 8 N 6.947721 2.248898 0.000000 9 N 7.609872 10.680553 12.642861 0.000000 10 C 3.224684 2.979995 4.502935 10.372241 0.000000 11 C 2.493755 4.459135 5.942734 10.045717 1.559517 12 C 3.568223 2.435994 3.608314 10.405357 1.545851 13 C 4.668200 3.413897 4.411658 11.817386 1.534907 14 C 3.027310 5.387648 7.030865 10.102387 2.553246 15 C 1.294894 4.904326 6.495950 8.865637 2.559135 16 C 5.508114 4.296590 4.685450 12.907891 2.568488 17 C 5.502007 3.690968 4.730448 12.220636 2.550360 18 C 1.380567 6.006300 7.749458 6.860024 4.441389 19 C 6.838260 5.214129 5.233330 14.207319 3.858552 20 C 6.834374 4.712666 5.270108 13.576150 3.841790 21 C 6.039720 2.196551 1.321868 12.233213 3.608803 22 C 2.310578 6.499943 7.949283 7.762347 4.818611 23 C 7.385862 5.360438 5.483239 14.486439 4.323990 24 C 2.459530 6.715403 8.589054 5.385711 5.549942 25 C 6.396150 1.319570 1.353749 11.705361 4.131713 26 C 3.743327 7.901437 9.662815 4.826437 6.836965 27 C 2.835620 6.502081 8.556997 4.827242 5.604639 28 C 4.877914 8.754124 10.581037 3.505928 7.933825 29 C 4.218914 7.509851 9.577918 3.506100 6.895702 30 C 5.071038 8.581741 10.544827 2.591169 7.962260 31 C 6.470541 9.713654 11.681224 1.157571 9.283560 32 H 3.325163 4.971258 6.098607 10.933563 2.140047 33 H 2.951519 2.743604 4.155590 9.429178 2.160037 34 H 4.047367 3.307180 3.916463 11.085994 2.190177 35 H 2.800503 5.296370 7.178656 9.321612 2.831436 36 H 4.063912 5.512390 6.991788 11.066408 2.771018 37 H 3.260298 6.391626 7.987813 10.147528 3.500365 38 H 3.788410 1.936380 4.070614 9.705271 1.941835 39 H 5.285140 3.541958 4.966324 11.529389 2.717360 40 H 7.564619 6.049101 5.785943 15.040510 4.718577 41 H 7.581926 5.288356 5.856427 13.996085 4.713669 42 H 6.386360 3.225862 2.150125 12.831879 4.018106 43 H 3.353033 7.361699 8.692830 7.728328 5.838063 44 H 7.104415 2.100426 2.150102 11.873701 4.966247 45 H 4.102478 8.320171 9.925616 5.627655 7.129275 46 H 2.456159 5.747463 7.889018 5.644798 4.820566 47 H 5.842589 9.707833 11.458193 3.488538 8.913231 48 H 4.847529 7.635435 9.765498 3.488565 7.219197 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482312 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677314 4.447539 5.913082 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838489 5.817750 20 C 4.743183 4.798095 2.435651 4.690821 6.173753 21 C 4.908805 2.534343 3.634430 6.131022 5.437112 22 C 3.915861 4.591311 6.199820 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180201 6.522414 24 C 4.944727 5.565186 7.049317 5.337737 3.586704 25 C 5.647762 3.482865 4.230568 6.577860 6.158294 26 C 6.169480 6.707330 8.342667 6.602230 4.727625 27 C 5.224436 5.801333 7.058310 5.391858 4.123072 28 C 7.360382 7.830107 9.444387 7.679147 5.974445 29 C 6.585157 7.066723 8.326647 6.662292 5.506885 30 C 7.541999 7.989990 9.440537 7.708097 6.303168 31 C 8.921024 9.314688 10.743313 9.019277 7.718509 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829346 4.234781 3.124233 35 H 2.166123 4.184943 3.545956 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421531 2.732426 3.781752 3.762086 39 H 3.769772 3.874665 2.128794 3.657341 4.961790 40 H 5.135174 5.076603 3.422168 5.610734 6.452105 41 H 5.629616 5.706792 3.420859 5.400959 7.035450 42 H 5.100020 2.872167 3.948744 6.410292 5.617547 43 H 4.949695 5.471045 7.202027 5.791725 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997886 45 H 6.352804 6.889983 8.610545 6.900636 4.854695 46 H 4.573722 5.193843 6.211218 4.641269 3.716932 47 H 8.298172 8.735665 10.428521 8.649616 6.869485 48 H 7.048103 7.490994 8.572910 6.996041 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828712 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770544 4.311578 6.817374 4.527916 4.993318 22 C 6.655310 7.304537 1.365202 8.002886 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911161 7.809539 1.474491 9.261413 9.175918 25 C 4.891862 4.334078 7.260532 5.559532 5.060134 26 C 9.121511 9.165384 2.508653 10.484638 10.527536 27 C 8.106987 7.588395 2.483274 9.410397 8.960103 28 C 10.315352 10.158977 3.777490 11.672002 11.535152 29 C 9.426495 8.755986 3.761400 10.713400 10.118215 30 C 10.455554 9.979255 4.268881 11.779445 11.353157 31 C 11.805013 11.200679 5.702461 13.114972 12.565618 32 H 2.729752 3.852394 4.308329 3.955251 4.813364 33 H 4.129991 4.489636 3.627314 5.458383 5.741182 34 H 2.885647 4.120915 4.780943 4.156785 5.109399 35 H 4.551908 3.852932 4.097885 5.573261 5.002618 36 H 3.361481 3.016063 5.347727 4.144478 3.856218 37 H 4.532273 4.639143 4.297097 5.493849 5.581735 38 H 4.018288 2.897633 4.945044 5.073153 4.216856 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711093 4.810493 7.082712 4.396823 5.373124 43 H 7.574989 8.343802 2.209195 8.910945 9.590540 44 H 5.775758 4.881630 7.971033 6.339223 5.513374 45 H 9.244659 9.555648 2.738131 10.608522 10.890623 46 H 7.344180 6.628531 2.670667 8.604237 7.990020 47 H 11.246482 11.188682 4.651205 12.611120 12.563067 48 H 9.763966 8.836368 4.628265 10.997777 10.167156 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064786 8.843784 0.000000 24 C 7.802332 2.535992 9.801305 0.000000 25 C 2.091251 7.685071 5.607198 7.944973 0.000000 26 C 8.860776 3.022855 11.099303 1.399540 9.080849 27 C 7.936861 3.768116 9.760566 1.398756 7.720731 28 C 9.888767 4.404175 12.203763 2.419884 9.895957 29 C 9.067275 4.948844 10.994803 2.420110 8.659496 30 C 9.985067 5.207664 12.159771 2.794542 9.706893 31 C 11.210662 6.617583 13.435056 4.228140 10.781500 32 H 4.949340 4.215001 4.827116 5.691298 6.038673 33 H 3.193497 3.840116 6.118094 4.646356 3.874324 34 H 2.645576 4.612644 5.095264 6.041794 4.138875 35 H 6.409983 4.863147 5.732619 4.903160 6.530399 36 H 6.161578 5.777406 4.325820 6.400532 6.584979 37 H 7.010152 4.625232 5.933980 5.362606 7.595333 38 H 3.695426 5.686335 5.117750 5.629180 3.157135 39 H 4.696120 7.296692 3.367186 7.442489 4.277547 40 H 5.036506 8.496845 2.160049 9.970519 6.306266 41 H 5.777096 9.441133 2.140363 9.854994 5.525632 42 H 1.080579 6.939700 5.170022 8.183487 3.150172 43 H 7.619117 1.079313 9.814890 2.940431 8.493800 44 H 3.135821 8.508932 6.193685 8.515236 1.080719 45 H 9.031099 2.725887 11.340417 2.160181 9.479163 46 H 7.315932 4.032311 8.856806 2.142823 6.987188 47 H 10.751035 5.063623 13.193131 3.402070 10.820701 48 H 9.376498 5.889395 11.147973 3.402579 8.736965 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143107 8.073158 7.520611 8.388542 33 H 5.737186 4.932176 6.831386 6.168628 7.019992 34 H 7.075880 6.484042 8.289685 7.789258 8.607714 35 H 6.228329 4.705051 7.171100 5.889973 7.028771 36 H 7.682949 6.378086 8.743801 7.617236 8.718038 37 H 6.505443 5.570960 7.606678 6.820892 7.747043 38 H 6.959854 5.265395 7.809265 6.338733 7.541556 39 H 8.828303 7.042250 9.714182 8.117330 9.400679 40 H 11.134245 10.228529 12.370567 11.558884 12.568294 41 H 11.231736 9.510612 12.167558 10.591840 11.879298 42 H 9.171216 8.481569 10.279438 9.667387 10.508112 43 H 2.911877 4.308465 4.245221 5.306978 5.283366 44 H 9.651400 8.140557 10.355412 8.957837 10.039863 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339477 3.261686 0.000000 34 H 9.971802 2.607926 1.776995 0.000000 35 H 8.275524 3.056800 4.260241 4.741855 0.000000 36 H 10.002442 2.497681 4.720025 4.531786 1.773557 37 H 9.062103 2.474144 4.856486 4.875069 1.772128 38 H 8.709884 4.038313 2.607910 3.470405 3.481983 39 H 10.552866 4.316416 4.532600 4.583820 3.554035 40 H 13.930734 4.477543 6.132900 4.634449 6.440767 41 H 13.029248 5.793654 6.596469 6.109989 5.567817 42 H 11.780050 4.913401 3.572570 2.544425 6.844848 43 H 6.622372 5.148460 4.681879 5.396940 5.917524 44 H 11.016997 6.969710 4.771450 5.191000 7.127660 45 H 4.579729 6.834852 5.941168 7.096608 6.686550 46 H 4.594104 5.578116 4.441557 5.976168 3.856639 47 H 2.673828 8.949031 7.719908 9.129458 8.186930 48 H 2.673286 8.049712 6.655162 8.309866 6.110470 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172094 4.713900 2.411613 0.000000 40 H 4.945646 6.135928 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766487 2.496798 4.293170 42 H 6.431109 7.187112 4.525690 5.368892 4.686315 43 H 6.811408 5.584016 6.681911 8.357015 9.336758 44 H 7.267920 8.342358 3.680390 4.659989 7.120912 45 H 7.986553 6.708200 7.486709 9.330532 11.168730 46 H 5.554933 4.968833 4.350272 6.025491 9.475628 47 H 9.725725 8.515290 8.840216 10.770712 13.271300 48 H 7.866917 7.239252 6.419540 8.091039 11.901751 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485729 7.604725 0.000000 44 H 5.789351 4.165970 9.320104 0.000000 45 H 11.665529 9.218040 2.251056 10.132353 0.000000 46 H 8.494201 7.927845 4.779874 7.380647 4.288990 47 H 13.217113 11.093136 4.694034 11.287984 2.451716 48 H 10.537399 10.067910 6.327541 8.914912 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713928930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000733 -0.000003477 -0.000002456 2 9 0.000000500 -0.000002535 -0.000000457 3 9 -0.000000338 0.000001673 0.000000477 4 8 -0.000000344 0.000001712 0.000000699 5 7 0.000000059 -0.000001076 0.000003549 6 7 0.000000155 -0.000000315 -0.000001731 7 7 -0.000000102 0.000000539 0.000004330 8 7 0.000000064 -0.000001194 0.000006202 9 7 -0.000000391 0.000002540 -0.000000871 10 6 -0.000000039 0.000000123 0.000000233 11 6 0.000000099 -0.000000400 -0.000001791 12 6 0.000000255 -0.000001468 0.000001575 13 6 -0.000000146 0.000000543 0.000000279 14 6 -0.000000155 0.000001204 -0.000003187 15 6 0.000000295 -0.000001287 -0.000001899 16 6 0.000000137 -0.000000800 -0.000000052 17 6 -0.000000460 0.000002298 0.000000721 18 6 0.000000231 -0.000001401 -0.000001931 19 6 0.000000120 -0.000000464 0.000000022 20 6 -0.000000550 0.000002700 0.000000778 21 6 0.000000273 -0.000001988 0.000004641 22 6 0.000000687 -0.000003236 -0.000002342 23 6 -0.000000258 0.000001315 0.000000407 24 6 0.000000159 -0.000000568 -0.000001700 25 6 -0.000000248 0.000000412 0.000006046 26 6 0.000000417 -0.000001572 -0.000002097 27 6 -0.000000197 0.000001248 -0.000001155 28 6 0.000000190 -0.000000738 -0.000001965 29 6 -0.000000250 0.000002002 -0.000000812 30 6 -0.000000102 0.000001053 -0.000001307 31 6 -0.000000595 0.000001761 -0.000000903 32 1 0.000000363 -0.000001495 -0.000002230 33 1 0.000000292 -0.000001630 0.000001646 34 1 0.000000504 -0.000002757 0.000001178 35 1 -0.000000387 0.000002302 -0.000002755 36 1 -0.000000266 0.000001788 -0.000003107 37 1 -0.000000048 0.000000788 -0.000004579 38 1 -0.000000382 0.000001818 0.000002070 39 1 -0.000000665 0.000003370 0.000000971 40 1 0.000000304 -0.000001555 -0.000000277 41 1 -0.000000822 0.000004078 0.000001084 42 1 0.000000536 -0.000003303 0.000004207 43 1 0.000000896 -0.000004319 -0.000002607 44 1 -0.000000436 0.000001450 0.000007047 45 1 0.000000625 -0.000002973 -0.000002585 46 1 -0.000000377 0.000001977 -0.000000802 47 1 0.000000333 -0.000001559 -0.000002182 48 1 -0.000000668 0.000003415 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007047 RMS 0.000001919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000042 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= 1.59D-11 DEPred=-6.72D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00056 0.00271 0.00290 0.00357 0.00533 Eigenvalues --- 0.00711 0.01014 0.01316 0.01495 0.01530 Eigenvalues --- 0.01827 0.01847 0.01968 0.02102 0.02121 Eigenvalues --- 0.02172 0.02177 0.02200 0.02212 0.02215 Eigenvalues --- 0.02225 0.02235 0.02238 0.02245 0.02267 Eigenvalues --- 0.02278 0.02304 0.02312 0.02329 0.02492 Eigenvalues --- 0.02529 0.02608 0.02961 0.03904 0.04036 Eigenvalues --- 0.04887 0.04947 0.05504 0.05584 0.05680 Eigenvalues --- 0.05735 0.05874 0.06709 0.06779 0.07182 Eigenvalues --- 0.07825 0.08234 0.08458 0.09376 0.12671 Eigenvalues --- 0.14867 0.15422 0.15717 0.15956 0.15996 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16032 0.16074 0.16180 0.16594 0.17095 Eigenvalues --- 0.18074 0.19142 0.20191 0.21981 0.22312 Eigenvalues --- 0.22725 0.23155 0.23302 0.23947 0.24175 Eigenvalues --- 0.24214 0.24609 0.24797 0.24828 0.25004 Eigenvalues --- 0.25113 0.25643 0.25811 0.26494 0.27374 Eigenvalues --- 0.28072 0.28765 0.29451 0.30717 0.31493 Eigenvalues --- 0.31842 0.32669 0.33820 0.34578 0.34719 Eigenvalues --- 0.34736 0.34793 0.34950 0.35176 0.35287 Eigenvalues --- 0.35505 0.35517 0.35541 0.35569 0.35627 Eigenvalues --- 0.35712 0.35762 0.35810 0.36031 0.36156 Eigenvalues --- 0.36360 0.40526 0.42182 0.42705 0.42941 Eigenvalues --- 0.43372 0.44480 0.45657 0.46113 0.46560 Eigenvalues --- 0.46949 0.47091 0.47757 0.47886 0.48128 Eigenvalues --- 0.48641 0.49201 0.50284 0.50596 0.52244 Eigenvalues --- 0.52869 0.53794 0.55595 0.56525 0.61586 Eigenvalues --- 0.64187 0.66163 1.29694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.06321567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47329 0.52671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 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D114 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 0.00000 0.00000 -0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.704271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737053 2.564735 2 9 0 -3.544780 -1.107374 1.738451 3 9 0 -7.011336 -1.099632 -1.401436 4 8 0 -0.866042 0.263504 -1.274680 5 7 0 -2.120273 2.042329 0.700350 6 7 0 1.542528 -1.025594 0.240068 7 7 0 -1.828666 2.733635 -0.426303 8 7 0 -3.467614 3.764070 0.718072 9 7 0 8.636044 0.981115 -1.648133 10 6 0 -1.556168 -0.220551 -0.145395 11 6 0 -0.890701 -1.571300 0.260463 12 6 0 -1.423967 0.804104 1.004500 13 6 0 -3.034903 -0.459606 -0.480263 14 6 0 -0.808297 -2.532545 -0.929256 15 6 0 0.475834 -1.395605 0.874106 16 6 0 -3.959173 -0.888797 0.467910 17 6 0 -3.520963 -0.258229 -1.770972 18 6 0 2.648814 -0.981795 1.064797 19 6 0 -5.295035 -1.111729 0.193873 20 6 0 -4.854966 -0.468470 -2.098808 21 6 0 -3.099394 2.671294 1.364284 22 6 0 2.405622 -1.334654 2.360992 23 6 0 -5.718570 -0.891584 -1.105088 24 6 0 3.945442 -0.568351 0.497396 25 6 0 -2.664452 3.753311 -0.371630 26 6 0 5.125017 -0.624024 1.248539 27 6 0 4.006346 -0.107716 -0.821932 28 6 0 6.332198 -0.226159 0.702678 29 6 0 5.208932 0.291779 -1.378958 30 6 0 6.379056 0.234969 -0.616907 31 6 0 7.627769 0.647608 -1.187561 32 1 0 -1.534384 -2.011844 1.025328 33 1 0 -0.367366 1.031244 1.152880 34 1 0 -1.840877 0.414373 1.931305 35 1 0 -0.152129 -2.126595 -1.698682 36 1 0 -1.796696 -2.698726 -1.361677 37 1 0 -0.410316 -3.496100 -0.604043 38 1 0 -1.061908 1.216713 -1.353991 39 1 0 -2.822819 0.065067 -2.532458 40 1 0 -5.975418 -1.444182 0.967223 41 1 0 -5.224019 -0.310123 -3.104707 42 1 0 -3.501650 2.306733 2.298594 43 1 0 3.091892 -1.375256 3.193039 44 1 0 -2.689601 4.510795 -1.142045 45 1 0 5.107726 -0.987219 2.269408 46 1 0 3.094616 -0.066141 -1.404070 47 1 0 7.240169 -0.273727 1.292412 48 1 0 5.246068 0.648856 -2.401626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621142 4.258392 6.295939 0.000000 5 N 5.098840 3.609363 6.181579 2.939057 0.000000 6 N 2.557018 5.304011 8.710259 3.123690 4.800012 7 N 5.965142 4.731232 6.519578 2.783512 1.353620 8 N 7.173622 4.977760 6.380116 4.795123 2.186329 9 N 9.344852 12.814180 15.787047 9.536459 11.060737 10 C 3.868208 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690255 2.947929 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913772 14 C 3.907569 4.078739 6.383878 2.817897 5.030544 15 C 1.746420 4.122560 7.830926 3.028292 4.311537 16 C 5.224231 1.354168 3.585332 3.732543 3.468008 17 C 6.263104 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231387 9.970692 4.402060 5.658829 19 C 6.523385 2.334337 2.343256 4.864555 4.503744 20 C 7.400923 4.104795 2.352578 4.138416 4.649510 21 C 5.974320 3.823180 6.096916 4.213009 1.339807 22 C 1.715954 5.987195 10.143481 5.145484 5.886041 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611451 11.132781 5.194479 6.606795 25 C 7.101047 5.371562 6.595980 4.028465 2.091107 26 C 4.702330 8.697069 12.431397 6.561030 7.739779 27 C 4.972725 8.035818 11.077411 4.907438 6.668995 28 C 6.075435 9.970158 13.536623 7.480933 8.751589 29 C 6.288949 9.396986 12.299248 6.075935 7.816982 30 C 6.760022 10.287473 13.479586 7.274951 8.788647 31 C 8.189624 11.681924 14.744558 8.502938 10.026654 32 H 2.768344 2.316960 6.059565 3.303623 4.109160 33 H 3.302321 3.874602 7.430175 2.594446 2.073587 34 H 3.426741 2.292639 6.335063 3.354312 2.059988 35 H 4.375193 4.935866 6.942027 2.530222 5.197006 36 H 4.777785 3.898588 5.454462 3.106202 5.180179 37 H 3.805489 4.584555 7.067699 3.846045 5.941345 38 H 5.231079 4.596654 6.384622 0.976351 2.453996 39 H 6.480286 4.487371 4.492150 2.334601 3.854112 40 H 6.918755 2.572204 2.608139 5.835071 5.204721 41 H 8.358690 5.187642 2.592095 4.761304 5.444789 42 H 5.873639 3.460022 6.132816 4.887689 2.128966 43 H 2.451547 6.799485 11.102270 6.189611 6.712678 44 H 8.037831 6.371217 7.086718 4.624115 3.132391 45 H 4.431611 8.669614 12.663309 7.057674 7.992751 46 H 4.903116 7.418974 10.158660 3.976457 6.005772 47 H 6.773650 10.826313 14.527365 8.519931 9.660877 48 H 7.111390 9.874390 12.421817 6.227069 8.113384 6 7 8 9 10 6 N 0.000000 7 N 5.093211 0.000000 8 N 6.947726 2.248898 0.000000 9 N 7.609872 10.680559 12.642876 0.000000 10 C 3.224685 2.979996 4.502933 10.372242 0.000000 11 C 2.493755 4.459136 5.942732 10.045717 1.559517 12 C 3.568227 2.435994 3.608314 10.405364 1.545851 13 C 4.668200 3.413899 4.411653 11.817386 1.534907 14 C 3.027308 5.387650 7.030862 10.102384 2.553247 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508115 4.296591 4.685444 12.907893 2.568488 17 C 5.502006 3.690970 4.730442 12.220634 2.550360 18 C 1.380567 6.006299 7.749461 6.860023 4.441389 19 C 6.838261 5.214130 5.233322 14.207320 3.858552 20 C 6.834373 4.712668 5.270100 13.576146 3.841790 21 C 6.039725 2.196551 1.321868 12.233227 3.608801 22 C 2.310578 6.499938 7.949282 7.762347 4.818609 23 C 7.385861 5.360440 5.483231 14.486437 4.323990 24 C 2.459530 6.715404 8.589061 5.385711 5.549943 25 C 6.396153 1.319570 1.353749 11.705372 4.131712 26 C 3.743327 7.901435 9.662819 4.826437 6.836964 27 C 2.835620 6.502089 8.557010 4.827242 5.604641 28 C 4.877914 8.754123 10.581044 3.505928 7.933825 29 C 4.218914 7.509860 9.577933 3.506099 6.895705 30 C 5.071038 8.581746 10.544839 2.591169 7.962261 31 C 6.470540 9.713660 11.681238 1.157571 9.283562 32 H 3.325163 4.971258 6.098604 10.933563 2.140047 33 H 2.951525 2.743603 4.155592 9.429187 2.160037 34 H 4.047372 3.307180 3.916462 11.086002 2.190177 35 H 2.800502 5.296372 7.178654 9.321609 2.831436 36 H 4.063911 5.512394 6.991785 11.066406 2.771019 37 H 3.260295 6.391628 7.987811 10.147522 3.500365 38 H 3.788410 1.936382 4.070614 9.705272 1.941835 39 H 5.285139 3.541961 4.966319 11.529385 2.717360 40 H 7.564620 6.049102 5.785936 15.040511 4.718576 41 H 7.581924 5.288358 5.856419 13.996080 4.713669 42 H 6.386366 3.225862 2.150125 12.831895 4.018103 43 H 3.353033 7.361692 8.692828 7.728328 5.838061 44 H 7.104417 2.100426 2.150102 11.873710 4.966247 45 H 4.102479 8.320165 9.925616 5.627655 7.129273 46 H 2.456159 5.747476 7.889035 5.644797 4.820570 47 H 5.842589 9.707831 11.458198 3.488538 8.913230 48 H 4.847529 7.635448 9.765518 3.488565 7.219201 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818639 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677314 4.447541 5.913082 4.281669 2.220236 19 C 4.428747 4.394621 2.447022 4.838487 5.817751 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908803 2.534343 3.634425 6.131019 5.437112 22 C 3.915861 4.591309 6.199819 4.752889 2.436930 23 C 5.063109 5.076351 2.789100 5.180199 6.522414 24 C 4.944727 5.565190 7.049317 5.337736 3.586704 25 C 5.647762 3.482865 4.230567 6.577860 6.158294 26 C 6.169480 6.707331 8.342666 6.602230 4.727625 27 C 5.224435 5.801342 7.058311 5.391855 4.123071 28 C 7.360382 7.830110 9.444386 7.679146 5.974445 29 C 6.585157 7.066732 8.326647 6.662288 5.506885 30 C 7.541999 7.989996 9.440537 7.708095 6.303167 31 C 8.921023 9.314695 10.743313 9.019274 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584239 34 H 2.763593 1.088427 2.829346 4.234780 3.124234 35 H 2.166123 4.184944 3.545953 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732427 3.781753 3.762084 39 H 3.769773 3.874665 2.128794 3.657342 4.961789 40 H 5.135175 5.076602 3.422168 5.610732 6.452107 41 H 5.629617 5.706792 3.420859 5.400959 7.035449 42 H 5.100017 2.872167 3.948737 6.410287 5.617549 43 H 4.949695 5.471042 7.202026 5.791727 3.495944 44 H 6.495764 4.466434 5.026139 7.293369 6.997885 45 H 6.352805 6.889981 8.610544 6.900638 4.854696 46 H 4.573721 5.193854 6.211219 4.641263 3.716932 47 H 8.298172 8.735667 10.428521 8.649617 6.869485 48 H 7.048102 7.491005 8.572911 6.996036 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770538 4.311572 6.817378 4.527909 4.993311 22 C 6.655311 7.304535 1.365202 8.002888 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809538 1.474491 9.261414 9.175916 25 C 4.891860 4.334077 7.260533 5.559529 5.060131 26 C 9.121512 9.165382 2.508653 10.484639 10.527534 27 C 8.106989 7.588394 2.483274 9.410398 8.960101 28 C 10.315353 10.158974 3.777490 11.672003 11.535149 29 C 9.426496 8.755984 3.761400 10.713401 10.118212 30 C 10.455556 9.979253 4.268881 11.779446 11.353154 31 C 11.805014 11.200676 5.702461 13.114972 12.565615 32 H 2.729753 3.852396 4.308330 3.955252 4.813366 33 H 4.129990 4.489636 3.627316 5.458383 5.741182 34 H 2.885647 4.120915 4.780947 4.156785 5.109399 35 H 4.551906 3.852929 4.097885 5.573257 5.002615 36 H 3.361478 3.016064 5.347727 4.144475 3.856218 37 H 4.532272 4.639144 4.297096 5.493849 5.581736 38 H 4.018288 2.897633 4.945042 5.073153 4.216857 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711084 4.810486 7.082718 4.396812 5.373114 43 H 7.574991 8.343801 2.209195 8.910947 9.590540 44 H 5.775757 4.881629 7.971033 6.339222 5.513373 45 H 9.244660 9.555646 2.738131 10.608524 10.890621 46 H 7.344182 6.628529 2.670667 8.604238 7.990017 47 H 11.246483 11.188679 4.651205 12.611121 12.563064 48 H 9.763968 8.836366 4.628265 10.997778 10.167153 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064778 8.843785 0.000000 24 C 7.802340 2.535993 9.801305 0.000000 25 C 2.091251 7.685067 5.607196 7.944977 0.000000 26 C 8.860781 3.022855 11.099303 1.399540 9.080849 27 C 7.936874 3.768116 9.760565 1.398756 7.720741 28 C 9.888775 4.404175 12.203762 2.419884 9.895960 29 C 9.067290 4.948844 10.994802 2.420110 8.659509 30 C 9.985079 5.207665 12.159770 2.794542 9.706900 31 C 11.210675 6.617583 13.435055 4.228140 10.781509 32 H 4.949336 4.215001 4.827119 5.691298 6.038671 33 H 3.193499 3.840113 6.118094 4.646361 3.874324 34 H 2.645575 4.612644 5.095264 6.041799 4.138875 35 H 6.409982 4.863149 5.732615 4.903159 6.530400 36 H 6.161574 5.777407 4.325818 6.400531 6.584980 37 H 7.010149 4.625234 5.933980 5.362603 7.595333 38 H 3.695425 5.686330 5.117750 5.629178 3.157135 39 H 4.696116 7.296689 3.367186 7.442485 4.277546 40 H 5.036499 8.496848 2.160049 9.970521 6.306264 41 H 5.777089 9.441131 2.140363 9.854991 5.525630 42 H 1.080579 6.939702 5.170011 8.183496 3.150172 43 H 7.619116 1.079313 9.814891 2.940431 8.493795 44 H 3.135821 8.508927 6.193683 8.515238 1.080719 45 H 9.031101 2.725887 11.340417 2.160181 9.479159 46 H 7.315947 4.032311 8.856805 2.142823 6.987203 47 H 10.751041 5.063623 13.193130 3.402070 10.820701 48 H 9.376516 5.889395 11.147971 3.402579 8.736981 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143106 8.073158 7.520610 8.388541 33 H 5.737188 4.932187 6.831390 6.168639 7.020000 34 H 7.075883 6.484050 8.289690 7.789267 8.607721 35 H 6.228330 4.705048 7.171100 5.889969 7.028769 36 H 7.682950 6.378083 8.743801 7.617233 8.718036 37 H 6.505443 5.570953 7.606676 6.820885 7.747038 38 H 6.959851 5.265397 7.809262 6.338736 7.541556 39 H 8.828300 7.042247 9.714178 8.117327 9.400676 40 H 11.134247 10.228530 12.370569 11.558885 12.568295 41 H 11.231733 9.510608 12.167554 10.591835 11.879294 42 H 9.171224 8.481583 10.279448 9.667403 10.508126 43 H 2.911877 4.308465 4.245221 5.306978 5.283366 44 H 9.651399 8.140566 10.355413 8.957849 10.039870 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339486 3.261684 0.000000 34 H 9.971810 2.607923 1.776995 0.000000 35 H 8.275522 3.056800 4.260243 4.741856 0.000000 36 H 10.002440 2.497681 4.720027 4.531784 1.773557 37 H 9.062098 2.474145 4.856486 4.875069 1.772128 38 H 8.709884 4.038313 2.607910 3.470406 3.481985 39 H 10.552862 4.316418 4.532600 4.583820 3.554033 40 H 13.930735 4.477544 6.132899 4.634449 6.440763 41 H 13.029243 5.793656 6.596468 6.109989 5.567814 42 H 11.780066 4.913395 3.572573 2.544424 6.844845 43 H 6.622372 5.148460 4.681875 5.396939 5.917526 44 H 11.017005 6.969709 4.771450 5.191000 7.127661 45 H 4.579729 6.834852 5.941166 7.096609 6.686552 46 H 4.594104 5.578115 4.441572 5.976179 3.856633 47 H 2.673828 8.949031 7.719910 9.129462 8.186930 48 H 2.673286 8.049712 6.655176 8.309877 6.110465 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816389 0.000000 39 H 3.172098 4.713901 2.411613 0.000000 40 H 4.945642 6.135927 6.050701 4.946158 0.000000 41 H 4.526602 6.290907 4.766487 2.496798 4.293170 42 H 6.431102 7.187108 4.525689 5.368886 4.686304 43 H 6.811409 5.584019 6.681904 8.357012 9.336762 44 H 7.267923 8.342358 3.680391 4.659988 7.120910 45 H 7.986555 6.708203 7.486703 9.330528 11.168732 46 H 5.554928 4.968823 4.350278 6.025488 9.475629 47 H 9.725725 8.515289 8.840212 10.770708 13.271302 48 H 7.866912 7.239243 6.419545 8.091036 11.901752 41 42 43 44 45 41 H 0.000000 42 H 6.245810 0.000000 43 H 10.485728 7.604727 0.000000 44 H 5.789350 4.165970 9.320097 0.000000 45 H 11.665527 9.218044 2.251056 10.132348 0.000000 46 H 8.494197 7.927861 4.779874 7.380661 4.288990 47 H 13.217109 11.093145 4.694034 11.287983 2.451716 48 H 10.537394 10.067929 6.327541 8.914929 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715064117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000788 -0.000003615 -0.000002477 2 9 0.000000500 -0.000002531 -0.000000438 3 9 -0.000000350 0.000001674 0.000000484 4 8 -0.000000386 0.000001650 0.000000674 5 7 0.000000008 -0.000001075 0.000003672 6 7 0.000000214 -0.000000272 -0.000001775 7 7 -0.000000182 0.000000456 0.000004155 8 7 0.000000213 -0.000001145 0.000006311 9 7 -0.000000345 0.000002577 -0.000000876 10 6 -0.000000025 0.000000130 0.000000258 11 6 0.000000060 -0.000000415 -0.000001832 12 6 0.000000250 -0.000001480 0.000001584 13 6 -0.000000138 0.000000544 0.000000256 14 6 -0.000000162 0.000001217 -0.000003189 15 6 0.000000274 -0.000001166 -0.000001835 16 6 0.000000111 -0.000000802 -0.000000089 17 6 -0.000000429 0.000002284 0.000000754 18 6 0.000000163 -0.000001452 -0.000001928 19 6 0.000000139 -0.000000450 0.000000036 20 6 -0.000000558 0.000002699 0.000000774 21 6 0.000000284 -0.000001978 0.000004645 22 6 0.000000689 -0.000003201 -0.000002299 23 6 -0.000000240 0.000001319 0.000000412 24 6 0.000000167 -0.000000592 -0.000001702 25 6 -0.000000324 0.000000441 0.000006013 26 6 0.000000464 -0.000001621 -0.000002080 27 6 -0.000000221 0.000001289 -0.000001182 28 6 0.000000209 -0.000000766 -0.000002035 29 6 -0.000000193 0.000002076 -0.000000754 30 6 -0.000000047 0.000001079 -0.000001327 31 6 -0.000000727 0.000001707 -0.000000855 32 1 0.000000360 -0.000001503 -0.000002249 33 1 0.000000288 -0.000001607 0.000001648 34 1 0.000000511 -0.000002749 0.000001177 35 1 -0.000000381 0.000002307 -0.000002757 36 1 -0.000000261 0.000001799 -0.000003102 37 1 -0.000000052 0.000000791 -0.000004574 38 1 -0.000000386 0.000001811 0.000002097 39 1 -0.000000656 0.000003357 0.000000964 40 1 0.000000303 -0.000001548 -0.000000280 41 1 -0.000000826 0.000004073 0.000001076 42 1 0.000000578 -0.000003269 0.000004191 43 1 0.000000887 -0.000004332 -0.000002628 44 1 -0.000000438 0.000001439 0.000007032 45 1 0.000000629 -0.000003026 -0.000002613 46 1 -0.000000395 0.000002018 -0.000000783 47 1 0.000000330 -0.000001609 -0.000002192 48 1 -0.000000694 0.000003468 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007032 RMS 0.000001924 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 0.000000070 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= 2.73D-12 DEPred=-5.70D-12 R=-4.78D-01 Trust test=-4.78D-01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00291 0.00322 0.00411 0.00541 Eigenvalues --- 0.00733 0.01017 0.01298 0.01492 0.01535 Eigenvalues --- 0.01835 0.01844 0.01970 0.02096 0.02122 Eigenvalues --- 0.02172 0.02177 0.02192 0.02211 0.02216 Eigenvalues --- 0.02226 0.02230 0.02239 0.02245 0.02268 Eigenvalues --- 0.02278 0.02303 0.02312 0.02329 0.02486 Eigenvalues --- 0.02531 0.02613 0.02961 0.03862 0.04005 Eigenvalues --- 0.04829 0.04945 0.05467 0.05572 0.05679 Eigenvalues --- 0.05704 0.05878 0.06679 0.06729 0.07170 Eigenvalues --- 0.07720 0.08173 0.08563 0.09348 0.12390 Eigenvalues --- 0.14493 0.14764 0.15426 0.15954 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16032 0.16078 0.16107 0.16596 0.17046 Eigenvalues --- 0.17846 0.18892 0.20306 0.21974 0.22098 Eigenvalues --- 0.22641 0.22731 0.23196 0.23679 0.24062 Eigenvalues --- 0.24175 0.24603 0.24799 0.24827 0.24988 Eigenvalues --- 0.25064 0.25634 0.25855 0.26463 0.27263 Eigenvalues --- 0.27657 0.28765 0.29455 0.30410 0.31517 Eigenvalues --- 0.31620 0.32616 0.33924 0.34575 0.34718 Eigenvalues --- 0.34752 0.34781 0.34991 0.35117 0.35238 Eigenvalues --- 0.35446 0.35508 0.35534 0.35561 0.35627 Eigenvalues --- 0.35696 0.35737 0.35757 0.36023 0.36159 Eigenvalues --- 0.36428 0.40408 0.41957 0.42218 0.42759 Eigenvalues --- 0.43320 0.44201 0.45399 0.46109 0.46263 Eigenvalues --- 0.46908 0.47081 0.47688 0.47809 0.48108 Eigenvalues --- 0.48660 0.49033 0.49677 0.50298 0.52007 Eigenvalues --- 0.52612 0.53754 0.55056 0.56512 0.61587 Eigenvalues --- 0.63960 0.66000 1.29334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.20799796D-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: 0.41325 0.58675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 -0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 -0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 -0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.267015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737067 2.564729 2 9 0 -3.544775 -1.107369 1.738455 3 9 0 -7.011343 -1.099626 -1.401419 4 8 0 -0.866045 0.263495 -1.274690 5 7 0 -2.120264 2.042328 0.700341 6 7 0 1.542526 -1.025597 0.240065 7 7 0 -1.828663 2.733629 -0.426316 8 7 0 -3.467596 3.764077 0.718069 9 7 0 8.636040 0.981137 -1.648119 10 6 0 -1.556168 -0.220555 -0.145401 11 6 0 -0.890702 -1.571305 0.260458 12 6 0 -1.423960 0.804102 1.004491 13 6 0 -3.034905 -0.459607 -0.480262 14 6 0 -0.808299 -2.532550 -0.929261 15 6 0 0.475832 -1.395612 0.874102 16 6 0 -3.959172 -0.888794 0.467915 17 6 0 -3.520969 -0.258234 -1.770970 18 6 0 2.648812 -0.981800 1.064795 19 6 0 -5.295036 -1.111723 0.193884 20 6 0 -4.854974 -0.468472 -2.098801 21 6 0 -3.099375 2.671301 1.364281 22 6 0 2.405620 -1.334666 2.360989 23 6 0 -5.718576 -0.891581 -1.105076 24 6 0 3.945439 -0.568351 0.497397 25 6 0 -2.664442 3.753309 -0.371640 26 6 0 5.125014 -0.624027 1.248541 27 6 0 4.006343 -0.107709 -0.821927 28 6 0 6.332194 -0.226156 0.702683 29 6 0 5.208930 0.291792 -1.378950 30 6 0 6.379052 0.234979 -0.616899 31 6 0 7.627765 0.647624 -1.187549 32 1 0 -1.534386 -2.011848 1.025322 33 1 0 -0.367358 1.031239 1.152867 34 1 0 -1.840868 0.414374 1.931299 35 1 0 -0.152129 -2.126601 -1.698686 36 1 0 -1.796697 -2.698728 -1.361684 37 1 0 -0.410322 -3.496106 -0.604048 38 1 0 -1.061910 1.216705 -1.354002 39 1 0 -2.822827 0.065058 -2.532459 40 1 0 -5.975417 -1.444173 0.967237 41 1 0 -5.224031 -0.310127 -3.104699 42 1 0 -3.501626 2.306746 2.298596 43 1 0 3.091889 -1.375270 3.193036 44 1 0 -2.689594 4.510791 -1.142057 45 1 0 5.107722 -0.987228 2.269408 46 1 0 3.094613 -0.066132 -1.404066 47 1 0 7.240165 -0.273726 1.292418 48 1 0 5.246065 0.648874 -2.401616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418641 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098845 3.609363 6.181579 2.939058 0.000000 6 N 2.557018 5.304007 8.710260 3.123693 4.800005 7 N 5.965149 4.731230 6.519574 2.783510 1.353620 8 N 7.173625 4.977763 6.380124 4.795125 2.186329 9 N 9.344852 12.814171 15.787052 9.536460 11.060717 10 C 3.868211 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392442 3.842351 12 C 3.690259 2.947928 6.374279 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913773 14 C 3.907566 4.078744 6.383883 2.817894 5.030544 15 C 1.746420 4.122556 7.830925 3.028296 4.311535 16 C 5.224227 1.354168 3.585332 3.732543 3.468009 17 C 6.263104 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231380 9.970691 4.402064 5.658822 19 C 6.523380 2.334337 2.343256 4.864555 4.503744 20 C 7.400921 4.104795 2.352578 4.138416 4.649511 21 C 5.974322 3.823184 6.096924 4.213011 1.339807 22 C 1.715954 5.987187 10.143478 5.145490 5.886040 23 C 7.484975 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611444 11.132782 5.194482 6.606784 25 C 7.101053 5.371562 6.595981 4.028465 2.091107 26 C 4.702330 8.697061 12.431397 6.561035 7.739769 27 C 4.972725 8.035811 11.077415 4.907439 6.668979 28 C 6.075434 9.970149 13.536624 7.480937 8.751576 29 C 6.288949 9.396979 12.299253 6.075935 7.816963 30 C 6.760022 10.287465 13.479590 7.274953 8.788630 31 C 8.189623 11.681916 14.744562 8.502938 10.026635 32 H 2.768343 2.316960 6.059561 3.303623 4.109162 33 H 3.302329 3.874602 7.430175 2.594446 2.073587 34 H 3.426741 2.292639 6.335063 3.354312 2.059989 35 H 4.375190 4.935871 6.942036 2.530220 5.197005 36 H 4.777783 3.898597 5.454469 3.106195 5.180179 37 H 3.805486 4.584559 7.067701 3.846043 5.941345 38 H 5.231086 4.596654 6.384621 0.976351 2.453996 39 H 6.480287 4.487371 4.492150 2.334600 3.854113 40 H 6.918748 2.572204 2.608139 5.835071 5.204721 41 H 8.358689 5.187642 2.592095 4.761304 5.444790 42 H 5.873638 3.460029 6.132829 4.887692 2.128966 43 H 2.451547 6.799477 11.102265 6.189618 6.712678 44 H 8.037838 6.371216 7.086717 4.624115 3.132391 45 H 4.431611 8.669605 12.663307 7.057679 7.992745 46 H 4.903116 7.418968 10.158665 3.976457 6.005754 47 H 6.773649 10.826304 14.527366 8.519935 9.660865 48 H 7.111390 9.874383 12.421824 6.227067 8.113363 6 7 8 9 10 6 N 0.000000 7 N 5.093207 0.000000 8 N 6.947718 2.248898 0.000000 9 N 7.609872 10.680544 12.642847 0.000000 10 C 3.224683 2.979995 4.502935 10.372238 0.000000 11 C 2.493755 4.459135 5.942734 10.045717 1.559517 12 C 3.568219 2.435994 3.608314 10.405348 1.545851 13 C 4.668200 3.413897 4.411658 11.817385 1.534907 14 C 3.027311 5.387647 7.030866 10.102390 2.553246 15 C 1.294894 4.904326 6.495949 8.865637 2.559135 16 C 5.508113 4.296589 4.685449 12.907889 2.568488 17 C 5.502008 3.690967 4.730449 12.220638 2.550360 18 C 1.380567 6.006297 7.749452 6.860023 4.441388 19 C 6.838260 5.214127 5.233329 14.207318 3.858552 20 C 6.834375 4.712666 5.270109 13.576153 3.841790 21 C 6.039715 2.196551 1.321868 12.233199 3.608803 22 C 2.310578 6.499942 7.949278 7.762346 4.818610 23 C 7.385862 5.360437 5.483239 14.486440 4.323989 24 C 2.459530 6.715398 8.589046 5.385711 5.549940 25 C 6.396148 1.319570 1.353749 11.705350 4.131713 26 C 3.743327 7.901431 9.662805 4.826437 6.836963 27 C 2.835620 6.502077 8.556990 4.827242 5.604637 28 C 4.877914 8.754116 10.581025 3.505928 7.933823 29 C 4.218914 7.509846 9.577909 3.506099 6.895701 30 C 5.071038 8.581734 10.544816 2.591169 7.962258 31 C 6.470540 9.713646 11.681211 1.157572 9.283558 32 H 3.325163 4.971258 6.098608 10.933563 2.140047 33 H 2.951514 2.743604 4.155590 9.429167 2.160037 34 H 4.047362 3.307180 3.916463 11.085984 2.190176 35 H 2.800504 5.296369 7.178657 9.321614 2.831437 36 H 4.063912 5.512389 6.991789 11.066411 2.771017 37 H 3.260300 6.391625 7.987814 10.147533 3.500365 38 H 3.788411 1.936381 4.070615 9.705268 1.941835 39 H 5.285142 3.541958 4.966326 11.529392 2.717360 40 H 7.564618 6.049099 5.785942 15.040508 4.718577 41 H 7.581928 5.288356 5.856428 13.996090 4.713669 42 H 6.386355 3.225862 2.150125 12.831864 4.018106 43 H 3.353033 7.361698 8.692824 7.728327 5.838062 44 H 7.104413 2.100426 2.150102 11.873691 4.966247 45 H 4.102479 8.320165 9.925605 5.627655 7.129273 46 H 2.456159 5.747460 7.889014 5.644797 4.820566 47 H 5.842589 9.707825 11.458179 3.488538 8.913228 48 H 4.847529 7.635429 9.765490 3.488565 7.219196 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508259 2.909459 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818644 4.482311 17 C 3.573396 3.637196 1.393821 3.638622 4.925897 18 C 3.677314 4.447534 5.913081 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838493 5.817749 20 C 4.743183 4.798095 2.435651 4.690823 6.173753 21 C 4.908805 2.534343 3.634431 6.131023 5.437110 22 C 3.915861 4.591307 6.199819 4.752888 2.436930 23 C 5.063109 5.076351 2.789100 5.180204 6.522414 24 C 4.944727 5.565179 7.049316 5.337739 3.586704 25 C 5.647762 3.482865 4.230568 6.577860 6.158294 26 C 6.169480 6.707322 8.342666 6.602233 4.727625 27 C 5.224436 5.801327 7.058311 5.391860 4.123072 28 C 7.360382 7.830099 9.444385 7.679149 5.974445 29 C 6.585158 7.066716 8.326647 6.662294 5.506885 30 C 7.541999 7.989982 9.440536 7.708100 6.303167 31 C 8.921024 9.314680 10.743312 9.019279 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829346 4.234781 3.124230 35 H 2.166123 4.184943 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421531 2.732426 3.781751 3.762087 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135175 5.076602 3.422168 5.610738 6.452104 41 H 5.629616 5.706793 3.420859 5.400961 7.035451 42 H 5.100021 2.872167 3.948746 6.410294 5.617545 43 H 4.949695 5.471041 7.202025 5.791726 3.495944 44 H 6.495764 4.466434 5.026138 7.293367 6.997886 45 H 6.352805 6.889975 8.610543 6.900639 4.854695 46 H 4.573722 5.193839 6.211218 4.641270 3.716932 47 H 8.298172 8.735656 10.428520 8.649620 6.869485 48 H 7.048103 7.490988 8.572911 6.996043 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828713 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770544 4.311580 6.817367 4.527916 4.993320 22 C 6.655307 7.304537 1.365202 8.002883 8.564825 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809541 1.474491 9.261412 9.175919 25 C 4.891861 4.334079 7.260529 5.559530 5.060133 26 C 9.121508 9.165385 2.508653 10.484635 10.527537 27 C 8.106986 7.588398 2.483274 9.410397 8.960106 28 C 10.315349 10.158978 3.777490 11.672000 11.535153 29 C 9.426494 8.755989 3.761400 10.713400 10.118218 30 C 10.455552 9.979257 4.268881 11.779444 11.353159 31 C 11.805010 11.200680 5.702461 13.114970 12.565621 32 H 2.729751 3.852393 4.308329 3.955250 4.813362 33 H 4.129990 4.489636 3.627308 5.458383 5.741182 34 H 2.885647 4.120915 4.780936 4.156785 5.109399 35 H 4.551912 3.852935 4.097885 5.573266 5.002623 36 H 3.361486 3.016064 5.347728 4.144484 3.856220 37 H 4.532275 4.639144 4.297100 5.493852 5.581737 38 H 4.018288 2.897633 4.945044 5.073153 4.216856 39 H 3.347142 1.082491 6.631364 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711094 4.810495 7.082703 4.396824 5.373126 43 H 7.574986 8.343802 2.209195 8.910941 9.590539 44 H 5.775756 4.881630 7.971030 6.339221 5.513373 45 H 9.244655 9.555648 2.738131 10.608519 10.890623 46 H 7.344180 6.628534 2.670667 8.604238 7.990023 47 H 11.246479 11.188682 4.651205 12.611117 12.563068 48 H 9.763966 8.836371 4.628265 10.997778 10.167160 21 22 23 24 25 21 C 0.000000 22 C 6.880855 0.000000 23 C 5.064786 8.843782 0.000000 24 C 7.802323 2.535992 9.801305 0.000000 25 C 2.091251 7.685069 5.607197 7.944968 0.000000 26 C 8.860765 3.022855 11.099303 1.399540 9.080842 27 C 7.936853 3.768116 9.760567 1.398756 7.720725 28 C 9.888755 4.404175 12.203763 2.419884 9.895948 29 C 9.067266 4.948844 10.994805 2.420110 8.659490 30 C 9.985055 5.207664 12.159772 2.794542 9.706884 31 C 11.210649 6.617583 13.435057 4.228140 10.781490 32 H 4.949341 4.215000 4.827115 5.691298 6.038673 33 H 3.193497 3.840113 6.118094 4.646348 3.874324 34 H 2.645576 4.612638 5.095264 6.041785 4.138875 35 H 6.409984 4.863147 5.732624 4.903161 6.530400 36 H 6.161580 5.777407 4.325824 6.400533 6.584979 37 H 7.010152 4.625234 5.933982 5.362610 7.595333 38 H 3.695427 5.686336 5.117750 5.629179 3.157136 39 H 4.696122 7.296693 3.367186 7.442491 4.277548 40 H 5.036505 8.496841 2.160048 9.970517 6.306264 41 H 5.777097 9.441133 2.140363 9.854996 5.525633 42 H 1.080579 6.939692 5.170023 8.183476 3.150172 43 H 7.619110 1.079313 9.814887 2.940431 8.493797 44 H 3.135821 8.508930 6.193683 8.515231 1.080719 45 H 9.031088 2.725887 11.340415 2.160181 9.479155 46 H 7.315927 4.032311 8.856809 2.142823 6.987185 47 H 10.751021 5.063622 13.193130 3.402070 10.820691 48 H 9.376490 5.889395 11.147976 3.402579 8.736959 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143107 8.073158 7.520611 8.388542 33 H 5.737177 4.932167 6.831376 6.168619 7.019982 34 H 7.075870 6.484034 8.289675 7.789250 8.607704 35 H 6.228331 4.705053 7.171102 5.889975 7.028773 36 H 7.682952 6.378087 8.743804 7.617238 8.718040 37 H 6.505448 5.570964 7.606684 6.820896 7.747048 38 H 6.959853 5.265394 7.809263 6.338732 7.541554 39 H 8.828305 7.042254 9.714184 8.117334 9.400682 40 H 11.134242 10.228528 12.370564 11.558883 12.568292 41 H 11.231738 9.510616 12.167561 10.591845 11.879302 42 H 9.171203 8.481560 10.279424 9.667377 10.508099 43 H 2.911876 4.308465 4.245221 5.306978 5.283365 44 H 9.651394 8.140553 10.355404 8.957831 10.039856 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339466 3.261687 0.000000 34 H 9.971791 2.607927 1.776995 0.000000 35 H 8.275526 3.056800 4.260239 4.741855 0.000000 36 H 10.002444 2.497681 4.720025 4.531787 1.773557 37 H 9.062109 2.474144 4.856485 4.875069 1.772128 38 H 8.709880 4.038313 2.607910 3.470405 3.481983 39 H 10.552869 4.316414 4.532600 4.583820 3.554037 40 H 13.930732 4.477542 6.132899 4.634448 6.440772 41 H 13.029252 5.793652 6.596469 6.109989 5.567822 42 H 11.780036 4.913402 3.572570 2.544425 6.844849 43 H 6.622371 5.148459 4.681876 5.396934 5.917524 44 H 11.016988 6.969710 4.771450 5.191000 7.127660 45 H 4.579728 6.834852 5.941160 7.096598 6.686552 46 H 4.594104 5.578116 4.441551 5.976162 3.856640 47 H 2.673828 8.949032 7.719897 9.129447 8.186932 48 H 2.673286 8.049712 6.655153 8.309859 6.110472 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172092 4.713899 2.411613 0.000000 40 H 4.945653 6.135931 6.050700 4.946158 0.000000 41 H 4.526602 6.290907 4.766487 2.496798 4.293170 42 H 6.431112 7.187113 4.525691 5.368894 4.686315 43 H 6.811409 5.584019 6.681911 8.357015 9.336753 44 H 7.267919 8.342357 3.680391 4.659990 7.120909 45 H 7.986556 6.708206 7.486708 9.330533 11.168725 46 H 5.554933 4.968835 4.350272 6.025495 9.475628 47 H 9.725728 8.515296 8.840214 10.770714 13.271296 48 H 7.866918 7.239256 6.419539 8.091043 11.901751 41 42 43 44 45 41 H 0.000000 42 H 6.245822 0.000000 43 H 10.485729 7.604716 0.000000 44 H 5.789350 4.165970 9.320101 0.000000 45 H 11.665531 9.218026 2.251055 10.132347 0.000000 46 H 8.494205 7.927839 4.779874 7.380645 4.288990 47 H 13.217115 11.093120 4.694033 11.287975 2.451716 48 H 10.537405 10.067901 6.327541 8.914907 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716570583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2341 1794. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000710 -0.000003542 -0.000002525 2 9 0.000000500 -0.000002541 -0.000000454 3 9 -0.000000324 0.000001678 0.000000479 4 8 -0.000000346 0.000001708 0.000000723 5 7 0.000000157 -0.000001042 0.000003444 6 7 -0.000000001 -0.000000369 -0.000001654 7 7 -0.000000219 0.000000503 0.000004478 8 7 0.000000026 -0.000001105 0.000006211 9 7 -0.000000536 0.000002484 -0.000000812 10 6 -0.000000005 0.000000134 0.000000260 11 6 0.000000201 -0.000000447 -0.000001777 12 6 0.000000246 -0.000001421 0.000001601 13 6 -0.000000076 0.000000534 0.000000279 14 6 -0.000000166 0.000001234 -0.000003139 15 6 0.000000243 -0.000001167 -0.000001952 16 6 0.000000177 -0.000000808 -0.000000003 17 6 -0.000000489 0.000002304 0.000000665 18 6 0.000000435 -0.000001395 -0.000001968 19 6 0.000000037 -0.000000476 -0.000000024 20 6 -0.000000540 0.000002702 0.000000779 21 6 0.000000304 -0.000002056 0.000004593 22 6 0.000000669 -0.000003167 -0.000002345 23 6 -0.000000268 0.000001303 0.000000414 24 6 0.000000167 -0.000000592 -0.000001727 25 6 -0.000000167 0.000000370 0.000005972 26 6 0.000000306 -0.000001577 -0.000002120 27 6 -0.000000228 0.000001213 -0.000001055 28 6 0.000000170 -0.000000839 -0.000001797 29 6 -0.000000476 0.000002036 -0.000000897 30 6 -0.000000188 0.000001013 -0.000001258 31 6 -0.000000134 0.000001925 -0.000001099 32 1 0.000000341 -0.000001491 -0.000002240 33 1 0.000000263 -0.000001638 0.000001634 34 1 0.000000505 -0.000002744 0.000001177 35 1 -0.000000389 0.000002299 -0.000002764 36 1 -0.000000281 0.000001784 -0.000003123 37 1 -0.000000048 0.000000787 -0.000004589 38 1 -0.000000398 0.000001796 0.000002076 39 1 -0.000000675 0.000003375 0.000000971 40 1 0.000000313 -0.000001556 -0.000000270 41 1 -0.000000812 0.000004078 0.000001096 42 1 0.000000517 -0.000003318 0.000004254 43 1 0.000000919 -0.000004327 -0.000002581 44 1 -0.000000453 0.000001477 0.000007044 45 1 0.000000646 -0.000002996 -0.000002599 46 1 -0.000000363 0.000002011 -0.000000794 47 1 0.000000377 -0.000001583 -0.000002185 48 1 -0.000000650 0.000003452 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007044 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000027 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= -2.27D-11 DEPred=-1.27D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00262 0.00280 0.00354 0.00535 Eigenvalues --- 0.00726 0.01015 0.01308 0.01491 0.01528 Eigenvalues --- 0.01822 0.01846 0.01965 0.02100 0.02121 Eigenvalues --- 0.02172 0.02176 0.02199 0.02210 0.02216 Eigenvalues --- 0.02225 0.02235 0.02240 0.02244 0.02267 Eigenvalues --- 0.02278 0.02304 0.02312 0.02329 0.02491 Eigenvalues --- 0.02530 0.02603 0.02963 0.03896 0.04036 Eigenvalues --- 0.04889 0.04939 0.05492 0.05581 0.05676 Eigenvalues --- 0.05716 0.05862 0.06713 0.06758 0.07186 Eigenvalues --- 0.07760 0.08243 0.08445 0.09354 0.12682 Eigenvalues --- 0.14672 0.15314 0.15616 0.15957 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16032 0.16076 0.16118 0.16603 0.17136 Eigenvalues --- 0.17953 0.19115 0.20235 0.21954 0.22271 Eigenvalues --- 0.22711 0.23079 0.23245 0.23820 0.24079 Eigenvalues --- 0.24178 0.24577 0.24803 0.24841 0.25004 Eigenvalues --- 0.25084 0.25631 0.25827 0.26526 0.27386 Eigenvalues --- 0.28114 0.28786 0.29457 0.30719 0.31362 Eigenvalues --- 0.31624 0.32698 0.33811 0.34576 0.34716 Eigenvalues --- 0.34743 0.34775 0.34958 0.35126 0.35291 Eigenvalues --- 0.35500 0.35519 0.35558 0.35577 0.35627 Eigenvalues --- 0.35707 0.35753 0.35777 0.36045 0.36178 Eigenvalues --- 0.36372 0.40599 0.42180 0.42706 0.42891 Eigenvalues --- 0.43368 0.44191 0.45488 0.46038 0.46473 Eigenvalues --- 0.46921 0.47082 0.47731 0.47906 0.48141 Eigenvalues --- 0.48559 0.49131 0.49939 0.50342 0.52106 Eigenvalues --- 0.52813 0.53821 0.55488 0.56562 0.61534 Eigenvalues --- 0.63832 0.66109 1.29809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.17606162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.87374041D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.039606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737049 2.564740 2 9 0 -3.544782 -1.107371 1.738452 3 9 0 -7.011333 -1.099638 -1.401442 4 8 0 -0.866040 0.263505 -1.274677 5 7 0 -2.120276 2.042331 0.700348 6 7 0 1.542528 -1.025591 0.240071 7 7 0 -1.828666 2.733638 -0.426304 8 7 0 -3.467623 3.764068 0.718062 9 7 0 8.636044 0.981111 -1.648138 10 6 0 -1.556168 -0.220549 -0.145392 11 6 0 -0.890700 -1.571297 0.260469 12 6 0 -1.423969 0.804108 1.004501 13 6 0 -3.034902 -0.459605 -0.480262 14 6 0 -0.808296 -2.532545 -0.929248 15 6 0 0.475834 -1.395600 0.874111 16 6 0 -3.959173 -0.888797 0.467910 17 6 0 -3.520960 -0.258231 -1.770972 18 6 0 2.648816 -0.981793 1.064799 19 6 0 -5.295034 -1.111730 0.193871 20 6 0 -4.854962 -0.468475 -2.098810 21 6 0 -3.099402 2.671294 1.364276 22 6 0 2.405625 -1.334651 2.360995 23 6 0 -5.718568 -0.891588 -1.105091 24 6 0 3.945443 -0.568351 0.497396 25 6 0 -2.664455 3.753310 -0.371636 26 6 0 5.125022 -0.624045 1.248531 27 6 0 4.006342 -0.107697 -0.821925 28 6 0 6.332203 -0.226181 0.702669 29 6 0 5.208928 0.291798 -1.378952 30 6 0 6.379056 0.234967 -0.616909 31 6 0 7.627769 0.647605 -1.187565 32 1 0 -1.534383 -2.011839 1.025335 33 1 0 -0.367368 1.031249 1.152882 34 1 0 -1.840880 0.414379 1.931307 35 1 0 -0.152129 -2.126595 -1.698675 36 1 0 -1.796695 -2.698727 -1.361669 37 1 0 -0.410314 -3.496098 -0.604033 38 1 0 -1.061907 1.216714 -1.353989 39 1 0 -2.822815 0.065065 -2.532457 40 1 0 -5.975419 -1.444184 0.967220 41 1 0 -5.224014 -0.310129 -3.104710 42 1 0 -3.501662 2.306732 2.298585 43 1 0 3.091895 -1.375252 3.193041 44 1 0 -2.689603 4.510794 -1.142051 45 1 0 5.107734 -0.987257 2.269394 46 1 0 3.094609 -0.066106 -1.404057 47 1 0 7.240178 -0.273765 1.292396 48 1 0 5.246060 0.648890 -2.401615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418652 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621142 4.258392 6.295939 0.000000 5 N 5.098844 3.609363 6.181579 2.939057 0.000000 6 N 2.557018 5.304013 8.710257 3.123689 4.800014 7 N 5.965144 4.731233 6.519581 2.783512 1.353619 8 N 7.173628 4.977757 6.380110 4.795121 2.186329 9 N 9.344852 12.814182 15.787044 9.536458 11.060741 10 C 3.868210 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359760 2.392442 3.842351 12 C 3.690259 2.947929 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420319 2.913772 14 C 3.907567 4.078737 6.383874 2.817898 5.030543 15 C 1.746421 4.122562 7.830926 3.028291 4.311538 16 C 5.224235 1.354168 3.585332 3.732543 3.468008 17 C 6.263105 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231391 9.970692 4.402059 5.658833 19 C 6.523389 2.334337 2.343256 4.864555 4.503744 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974326 3.823177 6.096911 4.213007 1.339807 22 C 1.715954 5.987200 10.143483 5.145484 5.886046 23 C 7.484982 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611454 11.132780 5.194478 6.606800 25 C 7.101050 5.371561 6.595980 4.028463 2.091107 26 C 4.702331 8.697076 12.431398 6.561033 7.739794 27 C 4.972724 8.035817 11.077407 4.907432 6.668987 28 C 6.075435 9.970164 13.536622 7.480935 8.751603 29 C 6.288949 9.396985 12.299243 6.075929 7.816975 30 C 6.760022 10.287476 13.479583 7.274950 8.788651 31 C 8.189624 11.681927 14.744555 8.502936 10.026658 32 H 2.768344 2.316960 6.059565 3.303624 4.109159 33 H 3.302325 3.874603 7.430176 2.594446 2.073587 34 H 3.426746 2.292640 6.335065 3.354312 2.059988 35 H 4.375192 4.935864 6.942022 2.530222 5.197005 36 H 4.777784 3.898585 5.454458 3.106204 5.180178 37 H 3.805487 4.584554 7.067696 3.846045 5.941345 38 H 5.231080 4.596654 6.384623 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854111 40 H 6.918759 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873646 3.460016 6.132808 4.887687 2.128966 43 H 2.451548 6.799491 11.102272 6.189611 6.712684 44 H 8.037834 6.371217 7.086718 4.624114 3.132391 45 H 4.431611 8.669623 12.663311 7.057679 7.992775 46 H 4.903115 7.418969 10.158654 3.976446 6.005752 47 H 6.773650 10.826321 14.527366 8.519935 9.660896 48 H 7.111389 9.874387 12.421810 6.227060 8.113370 6 7 8 9 10 6 N 0.000000 7 N 5.093211 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680560 12.642884 0.000000 10 C 3.224685 2.979997 4.502931 10.372242 0.000000 11 C 2.493754 4.459137 5.942731 10.045717 1.559517 12 C 3.568229 2.435994 3.608314 10.405368 1.545851 13 C 4.668200 3.413900 4.411649 11.817384 1.534907 14 C 3.027307 5.387651 7.030860 10.102382 2.553247 15 C 1.294893 4.904325 6.495952 8.865637 2.559134 16 C 5.508116 4.296593 4.685440 12.907893 2.568488 17 C 5.502004 3.690972 4.730437 12.220630 2.550360 18 C 1.380567 6.006301 7.749468 6.860023 4.441390 19 C 6.838261 5.214133 5.233318 14.207319 3.858552 20 C 6.834370 4.712671 5.270095 13.576142 3.841790 21 C 6.039728 2.196551 1.321868 12.233235 3.608798 22 C 2.310578 6.499940 7.949290 7.762346 4.818610 23 C 7.385860 5.360443 5.483226 14.486434 4.323990 24 C 2.459530 6.715406 8.589069 5.385711 5.549943 25 C 6.396154 1.319570 1.353749 11.705376 4.131711 26 C 3.743327 7.901448 9.662841 4.826437 6.836968 27 C 2.835621 6.502078 8.557002 4.827242 5.604637 28 C 4.877913 8.754135 10.581064 3.505928 7.933828 29 C 4.218915 7.509850 9.577927 3.506099 6.895701 30 C 5.071038 8.581747 10.544847 2.591169 7.962261 31 C 6.470540 9.713661 11.681245 1.157571 9.283562 32 H 3.325163 4.971258 6.098602 10.933563 2.140047 33 H 2.951528 2.743601 4.155593 9.429192 2.160037 34 H 4.047374 3.307180 3.916463 11.086006 2.190177 35 H 2.800501 5.296373 7.178652 9.321608 2.831435 36 H 4.063910 5.512396 6.991781 11.066404 2.771019 37 H 3.260293 6.391628 7.987809 10.147520 3.500365 38 H 3.788409 1.936382 4.070612 9.705271 1.941835 39 H 5.285136 3.541962 4.966314 11.529380 2.717360 40 H 7.564621 6.049104 5.785932 15.040511 4.718577 41 H 7.581921 5.288361 5.856413 13.996074 4.713669 42 H 6.386369 3.225862 2.150125 12.831906 4.018099 43 H 3.353033 7.361695 8.692837 7.728327 5.838062 44 H 7.104418 2.100426 2.150102 11.873713 4.966246 45 H 4.102477 8.320186 9.925648 5.627655 7.129280 46 H 2.456160 5.747451 7.889012 5.644798 4.820562 47 H 5.842589 9.707848 11.458227 3.488538 8.913235 48 H 4.847530 7.635429 9.765501 3.488565 7.219195 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075133 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818636 4.482314 17 C 3.573397 3.637195 1.393821 3.638619 4.925895 18 C 3.677313 4.447545 5.913082 4.281667 2.220236 19 C 4.428746 4.394622 2.447022 4.838484 5.817751 20 C 4.743183 4.798096 2.435651 4.690817 6.173752 21 C 4.908802 2.534343 3.634420 6.131016 5.437114 22 C 3.915861 4.591313 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180196 6.522414 24 C 4.944726 5.565194 7.049316 5.337734 3.586704 25 C 5.647761 3.482865 4.230565 6.577859 6.158294 26 C 6.169479 6.707343 8.342669 6.602223 4.727624 27 C 5.224436 5.801336 7.058307 5.391859 4.123072 28 C 7.360381 7.830121 9.444388 7.679140 5.974444 29 C 6.585157 7.066728 8.326644 6.662292 5.506885 30 C 7.541998 7.990000 9.440536 7.708093 6.303167 31 C 8.921023 9.314699 10.743312 9.019272 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584241 34 H 2.763593 1.088427 2.829347 4.234780 3.124236 35 H 2.166123 4.184945 3.545951 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781754 3.762083 39 H 3.769772 3.874665 2.128794 3.657341 4.961788 40 H 5.135174 5.076603 3.422168 5.610729 6.452108 41 H 5.629616 5.706792 3.420859 5.400956 7.035448 42 H 5.100015 2.872167 3.948731 6.410283 5.617550 43 H 4.949695 5.471046 7.202028 5.791725 3.495944 44 H 6.495763 4.466434 5.026138 7.293368 6.997885 45 H 6.352803 6.889999 8.610549 6.900626 4.854694 46 H 4.573722 5.193839 6.211211 4.641275 3.716932 47 H 8.298171 8.735682 10.428524 8.649608 6.869484 48 H 7.048103 7.490995 8.572905 6.996043 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828709 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770534 4.311567 6.817385 4.527905 4.993306 22 C 6.655315 7.304536 1.365202 8.002891 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911164 7.809536 1.474491 9.261415 9.175914 25 C 4.891859 4.334075 7.260537 5.559529 5.060130 26 C 9.121516 9.165382 2.508653 10.484642 10.527534 27 C 8.106986 7.588388 2.483274 9.410395 8.960095 28 C 10.315357 10.158974 3.777490 11.672005 11.535148 29 C 9.426494 8.755979 3.761400 10.713398 10.118206 30 C 10.455556 9.979250 4.268880 11.779446 11.353150 31 C 11.805014 11.200673 5.702461 13.114971 12.565611 32 H 2.729753 3.852397 4.308330 3.955253 4.813367 33 H 4.129991 4.489636 3.627322 5.458384 5.741182 34 H 2.885648 4.120916 4.780951 4.156787 5.109400 35 H 4.551903 3.852926 4.097883 5.573254 5.002610 36 H 3.361475 3.016063 5.347726 4.144471 3.856215 37 H 4.532271 4.639143 4.297093 5.493846 5.581734 38 H 4.018289 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711077 4.810479 7.082726 4.396804 5.373107 43 H 7.574995 8.343801 2.209195 8.910951 9.590541 44 H 5.775756 4.881628 7.971036 6.339222 5.513373 45 H 9.244666 9.555648 2.738131 10.608529 10.890623 46 H 7.344176 6.628521 2.670667 8.604232 7.990010 47 H 11.246488 11.188680 4.651205 12.611125 12.563065 48 H 9.763963 8.836358 4.628264 10.997773 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880869 0.000000 23 C 5.064773 8.843787 0.000000 24 C 7.802347 2.535992 9.801304 0.000000 25 C 2.091251 7.685072 5.607195 7.944981 0.000000 26 C 8.860802 3.022856 11.099304 1.399540 9.080866 27 C 7.936868 3.768115 9.760561 1.398756 7.720730 28 C 9.888794 4.404176 12.203763 2.419884 9.895976 29 C 9.067285 4.948843 10.994798 2.420110 8.659499 30 C 9.985087 5.207664 12.159768 2.794542 9.706905 31 C 11.210683 6.617583 13.435052 4.228140 10.781513 32 H 4.949334 4.215001 4.827119 5.691298 6.038670 33 H 3.193500 3.840118 6.118095 4.646367 3.874323 34 H 2.645575 4.612650 5.095265 6.041803 4.138875 35 H 6.409979 4.863147 5.732611 4.903157 6.530398 36 H 6.161570 5.777406 4.325814 6.400529 6.584979 37 H 7.010147 4.625231 5.933977 5.362600 7.595333 38 H 3.695424 5.686330 5.117751 5.629177 3.157135 39 H 4.696111 7.296688 3.367186 7.442482 4.277544 40 H 5.036495 8.496852 2.160048 9.970522 6.306263 41 H 5.777084 9.441131 2.140363 9.854988 5.525629 42 H 1.080579 6.939713 5.170003 8.183506 3.150172 43 H 7.619126 1.079313 9.814893 2.940431 8.493800 44 H 3.135821 8.508931 6.193684 8.515241 1.080719 45 H 9.031131 2.725888 11.340420 2.160181 9.479185 46 H 7.315928 4.032309 8.856799 2.142823 6.987177 47 H 10.751067 5.063623 13.193132 3.402070 10.820725 48 H 9.376502 5.889394 11.147964 3.402579 8.736961 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143107 8.073157 7.520611 8.388541 33 H 5.737203 4.932180 6.831403 6.168635 7.020005 34 H 7.075895 6.484046 8.289701 7.789264 8.607725 35 H 6.228322 4.705053 7.171094 5.889973 7.028767 36 H 7.682943 6.378088 8.743795 7.617237 8.718035 37 H 6.505431 5.570960 7.606666 6.820890 7.747036 38 H 6.959856 5.265388 7.809267 6.338728 7.541555 39 H 8.828299 7.042241 9.714176 8.117320 9.400671 40 H 11.134251 10.228528 12.370572 11.558883 12.568296 41 H 11.231731 9.510602 12.167552 10.591829 11.879289 42 H 9.171246 8.481579 10.279470 9.667400 10.508136 43 H 2.911878 4.308464 4.245222 5.306977 5.283365 44 H 9.651415 8.140554 10.355428 8.957837 10.039873 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339490 3.261684 0.000000 34 H 9.971814 2.607923 1.776995 0.000000 35 H 8.275520 3.056800 4.260245 4.741856 0.000000 36 H 10.002438 2.497680 4.720027 4.531784 1.773557 37 H 9.062095 2.474145 4.856487 4.875069 1.772128 38 H 8.709882 4.038313 2.607908 3.470405 3.481985 39 H 10.552857 4.316419 4.532599 4.583820 3.554030 40 H 13.930736 4.477545 6.132900 4.634450 6.440760 41 H 13.029237 5.793657 6.596468 6.109990 5.567809 42 H 11.780076 4.913391 3.572575 2.544424 6.844842 43 H 6.622372 5.148461 4.681880 5.396945 5.917524 44 H 11.017008 6.969709 4.771449 5.191000 7.127660 45 H 4.579729 6.834850 5.941188 7.096627 6.686541 46 H 4.594104 5.578117 4.441555 5.976166 3.856647 47 H 2.673828 8.949030 7.719927 9.129477 8.186921 48 H 2.673286 8.049713 6.655165 8.309869 6.110474 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816389 0.000000 39 H 3.172099 4.713900 2.411614 0.000000 40 H 4.945638 6.135925 6.050701 4.946158 0.000000 41 H 4.526599 6.290905 4.766488 2.496798 4.293169 42 H 6.431095 7.187104 4.525687 5.368880 4.686296 43 H 6.811408 5.584016 6.681904 8.357011 9.336767 44 H 7.267922 8.342358 3.680390 4.659987 7.120910 45 H 7.986544 6.708184 7.486713 9.330529 11.168738 46 H 5.554939 4.968840 4.350259 6.025479 9.475624 47 H 9.725717 8.515275 8.840220 10.770707 13.271307 48 H 7.866920 7.239254 6.419532 8.091027 11.901747 41 42 43 44 45 41 H 0.000000 42 H 6.245803 0.000000 43 H 10.485728 7.604740 0.000000 44 H 5.789349 4.165970 9.320101 0.000000 45 H 11.665527 9.218076 2.251060 10.132373 0.000000 46 H 8.494189 7.927844 4.779872 7.380634 4.288990 47 H 13.217107 11.093174 4.694036 11.288006 2.451716 48 H 10.537386 10.067918 6.327539 8.914906 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714728424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3498 3071. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000702 -0.000003507 -0.000002444 2 9 0.000000483 -0.000002517 -0.000000520 3 9 -0.000000392 0.000001670 0.000000470 4 8 -0.000000320 0.000001626 0.000000627 5 7 0.000000030 -0.000001167 0.000003744 6 7 0.000000335 -0.000000221 -0.000001674 7 7 -0.000000177 0.000000561 0.000004019 8 7 0.000000349 -0.000001265 0.000006173 9 7 -0.000000539 0.000002518 -0.000000799 10 6 -0.000000010 0.000000068 0.000000239 11 6 0.000000017 -0.000000365 -0.000001849 12 6 0.000000289 -0.000001553 0.000001565 13 6 -0.000000186 0.000000559 0.000000206 14 6 -0.000000158 0.000001165 -0.000003222 15 6 0.000000420 -0.000001307 -0.000001835 16 6 0.000000128 -0.000000851 0.000000135 17 6 -0.000000464 0.000002304 0.000000702 18 6 0.000000043 -0.000001446 -0.000001998 19 6 0.000000124 -0.000000445 0.000000007 20 6 -0.000000601 0.000002693 0.000000788 21 6 0.000000161 -0.000001836 0.000004660 22 6 0.000000744 -0.000003237 -0.000002361 23 6 -0.000000148 0.000001355 0.000000385 24 6 0.000000173 -0.000000590 -0.000001649 25 6 -0.000000410 0.000000528 0.000006159 26 6 0.000000422 -0.000001581 -0.000002117 27 6 -0.000000228 0.000001264 -0.000001193 28 6 0.000000116 -0.000000791 -0.000001813 29 6 -0.000000336 0.000001997 -0.000000842 30 6 -0.000000225 0.000001041 -0.000001298 31 6 -0.000000234 0.000001855 -0.000001064 32 1 0.000000348 -0.000001505 -0.000002217 33 1 0.000000317 -0.000001593 0.000001660 34 1 0.000000459 -0.000002794 0.000001220 35 1 -0.000000377 0.000002323 -0.000002752 36 1 -0.000000273 0.000001797 -0.000003103 37 1 -0.000000055 0.000000798 -0.000004574 38 1 -0.000000395 0.000001865 0.000002099 39 1 -0.000000644 0.000003353 0.000000969 40 1 0.000000310 -0.000001552 -0.000000265 41 1 -0.000000818 0.000004079 0.000001085 42 1 0.000000574 -0.000003277 0.000004215 43 1 0.000000892 -0.000004313 -0.000002622 44 1 -0.000000428 0.000001411 0.000007054 45 1 0.000000629 -0.000002977 -0.000002594 46 1 -0.000000352 0.000001973 -0.000000799 47 1 0.000000370 -0.000001551 -0.000002167 48 1 -0.000000664 0.000003436 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007054 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000067 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -8.64D-12 DEPred=-4.04D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00280 0.00320 0.00367 0.00528 Eigenvalues --- 0.00687 0.01013 0.01307 0.01495 0.01530 Eigenvalues --- 0.01835 0.01852 0.01978 0.02104 0.02123 Eigenvalues --- 0.02172 0.02177 0.02201 0.02212 0.02214 Eigenvalues --- 0.02228 0.02233 0.02237 0.02244 0.02268 Eigenvalues --- 0.02279 0.02304 0.02312 0.02328 0.02495 Eigenvalues --- 0.02530 0.02634 0.02959 0.03894 0.04066 Eigenvalues --- 0.04862 0.04957 0.05496 0.05580 0.05678 Eigenvalues --- 0.05729 0.05869 0.06693 0.06744 0.07187 Eigenvalues --- 0.07817 0.08220 0.08577 0.09375 0.12597 Eigenvalues --- 0.14760 0.15169 0.15511 0.15952 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16034 0.16075 0.16133 0.16610 0.17064 Eigenvalues --- 0.18052 0.19024 0.20166 0.21965 0.22303 Eigenvalues --- 0.22726 0.23009 0.23277 0.23894 0.24143 Eigenvalues --- 0.24201 0.24597 0.24798 0.24838 0.24995 Eigenvalues --- 0.25069 0.25660 0.25859 0.26495 0.27298 Eigenvalues --- 0.27872 0.28803 0.29454 0.30761 0.31549 Eigenvalues --- 0.31868 0.32645 0.33915 0.34576 0.34719 Eigenvalues --- 0.34756 0.34790 0.34987 0.35153 0.35257 Eigenvalues --- 0.35494 0.35515 0.35552 0.35573 0.35627 Eigenvalues --- 0.35706 0.35753 0.35771 0.36027 0.36178 Eigenvalues --- 0.36433 0.40480 0.42192 0.42566 0.42793 Eigenvalues --- 0.43361 0.44348 0.45599 0.46248 0.46591 Eigenvalues --- 0.46885 0.47085 0.47736 0.47861 0.48119 Eigenvalues --- 0.48721 0.49287 0.49880 0.50362 0.52233 Eigenvalues --- 0.52858 0.53994 0.55393 0.56569 0.61634 Eigenvalues --- 0.63824 0.66353 1.29642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.56376951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.95736829D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60890 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 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-0.00001 -0.00001 0.01242 D103 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00486 D104 -3.12976 -0.00000 0.00000 -0.00001 -0.00001 -3.12977 D105 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13725 D106 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00376 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13964 D109 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00001 0.00001 3.13201 D112 -0.00614 0.00000 0.00000 0.00001 0.00001 -0.00614 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000474 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.597497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749997 -1.737042 2.564720 2 9 0 -3.544774 -1.107388 1.738441 3 9 0 -7.011337 -1.099626 -1.401438 4 8 0 -0.866047 0.263526 -1.274680 5 7 0 -2.120280 2.042323 0.700375 6 7 0 1.542532 -1.025597 0.240052 7 7 0 -1.828697 2.733638 -0.426279 8 7 0 -3.467624 3.764063 0.718137 9 7 0 8.636064 0.981073 -1.648130 10 6 0 -1.556170 -0.220544 -0.145400 11 6 0 -0.890699 -1.571297 0.260438 12 6 0 -1.423965 0.804099 1.004506 13 6 0 -3.034904 -0.459598 -0.480267 14 6 0 -0.808290 -2.532524 -0.929294 15 6 0 0.475834 -1.395605 0.874086 16 6 0 -3.959171 -0.888800 0.467903 17 6 0 -3.520967 -0.258212 -1.770974 18 6 0 2.648813 -0.981792 1.064788 19 6 0 -5.295033 -1.111732 0.193868 20 6 0 -4.854969 -0.468454 -2.098809 21 6 0 -3.099387 2.671283 1.364334 22 6 0 2.405613 -1.334646 2.360984 23 6 0 -5.718571 -0.891577 -1.105090 24 6 0 3.945445 -0.568353 0.497393 25 6 0 -2.664483 3.753312 -0.371582 26 6 0 5.124999 -0.623919 1.248577 27 6 0 4.006375 -0.107832 -0.821973 28 6 0 6.332184 -0.226064 0.702717 29 6 0 5.208965 0.291652 -1.378999 30 6 0 6.379067 0.234947 -0.616908 31 6 0 7.627785 0.647575 -1.187561 32 1 0 -1.534381 -2.011854 1.025296 33 1 0 -0.367364 1.031241 1.152880 34 1 0 -1.840865 0.414357 1.931312 35 1 0 -0.152129 -2.126559 -1.698717 36 1 0 -1.796689 -2.698708 -1.361714 37 1 0 -0.410299 -3.496080 -0.604095 38 1 0 -1.061929 1.216733 -1.353986 39 1 0 -2.822827 0.065092 -2.532459 40 1 0 -5.975414 -1.444194 0.967216 41 1 0 -5.224024 -0.310099 -3.104706 42 1 0 -3.501623 2.306714 2.298649 43 1 0 3.091876 -1.375250 3.193035 44 1 0 -2.689649 4.510801 -1.141991 45 1 0 5.107690 -0.987016 2.269481 46 1 0 3.094661 -0.066337 -1.404142 47 1 0 7.240138 -0.273548 1.292483 48 1 0 5.246120 0.648639 -2.401698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418627 0.000000 3 F 8.739281 4.677175 0.000000 4 O 4.621133 4.258390 6.295939 0.000000 5 N 5.098811 3.609355 6.181578 2.939058 0.000000 6 N 2.557019 5.304011 8.710261 3.123700 4.800023 7 N 5.965125 4.731217 6.519555 2.783511 1.353619 8 N 7.173587 4.977752 6.380123 4.795131 2.186330 9 N 9.344854 12.814186 15.787063 9.536480 11.060772 10 C 3.868194 2.879218 5.666504 1.409208 2.480751 11 C 2.833561 3.073080 6.359758 2.392441 3.842352 12 C 3.690227 2.947927 6.374281 2.407941 1.452773 13 C 5.022876 2.366910 4.131612 2.420319 2.913771 14 C 3.907580 4.078745 6.383879 2.817894 5.030544 15 C 1.746421 4.122556 7.830923 3.028293 4.311535 16 C 5.224215 1.354168 3.585332 3.732542 3.468003 17 C 6.263091 3.610770 3.609324 2.750839 3.655400 18 C 2.534897 6.231381 9.970691 4.402065 5.658827 19 C 6.523369 2.334337 2.343256 4.864554 4.503740 20 C 7.400910 4.104794 2.352579 4.138416 4.649511 21 C 5.974280 3.823177 6.096934 4.213015 1.339807 22 C 1.715953 5.987178 10.143471 5.145480 5.886021 23 C 7.484965 3.585755 1.342516 4.990994 4.981484 24 C 3.981277 7.611448 11.132784 5.194489 6.606804 25 C 7.101023 5.371546 6.595965 4.028469 2.091107 26 C 4.702331 8.697049 12.431393 6.561022 7.739731 27 C 4.972726 8.035837 11.077428 4.907479 6.669079 28 C 6.075435 9.970143 13.536622 7.480931 8.751556 29 C 6.288951 9.397004 12.299266 6.075973 7.817063 30 C 6.760024 10.287476 13.479596 7.274968 8.788672 31 C 8.189626 11.681929 14.744571 8.502956 10.026684 32 H 2.768345 2.316962 6.059558 3.303622 4.109161 33 H 3.302299 3.874603 7.430176 2.594440 2.073587 34 H 3.426703 2.292643 6.335073 3.354312 2.059989 35 H 4.375209 4.935869 6.942025 2.530216 5.197003 36 H 4.777792 3.898597 5.454466 3.106204 5.180183 37 H 3.805508 4.584567 7.067705 3.846041 5.941345 38 H 5.231073 4.596647 6.384609 0.976351 2.453998 39 H 6.480278 4.487372 4.492149 2.334603 3.854119 40 H 6.918738 2.572205 2.608139 5.835070 5.204716 41 H 8.358678 5.187641 2.592096 4.761303 5.444792 42 H 5.873587 3.460027 6.132854 4.887695 2.128965 43 H 2.451544 6.799465 11.102256 6.189606 6.712655 44 H 8.037811 6.371199 7.086691 4.624119 3.132391 45 H 4.431612 8.669580 12.663299 7.057653 7.992655 46 H 4.903118 7.419010 10.158685 3.976528 6.005918 47 H 6.773650 10.826287 14.527360 8.519919 9.660812 48 H 7.111392 9.874421 12.421844 6.227123 8.113511 6 7 8 9 10 6 N 0.000000 7 N 5.093233 0.000000 8 N 6.947738 2.248898 0.000000 9 N 7.609872 10.680620 12.642924 0.000000 10 C 3.224691 2.979992 4.502937 10.372257 0.000000 11 C 2.493755 4.459135 5.942735 10.045717 1.559516 12 C 3.568232 2.435996 3.608315 10.405383 1.545851 13 C 4.668204 3.413884 4.411658 11.817400 1.534906 14 C 3.027303 5.387645 7.030868 10.102372 2.553246 15 C 1.294894 4.904331 6.495949 8.865638 2.559133 16 C 5.508118 4.296573 4.685443 12.907903 2.568486 17 C 5.502011 3.690955 4.730456 12.220652 2.550360 18 C 1.380568 6.006313 7.749459 6.860025 4.441389 19 C 6.838263 5.214109 5.233322 14.207331 3.858551 20 C 6.834376 4.712650 5.270115 13.576164 3.841789 21 C 6.039730 2.196550 1.321868 12.233257 3.608806 22 C 2.310578 6.499934 7.949257 7.762350 4.818600 23 C 7.385864 5.360419 5.483239 14.486452 4.323989 24 C 2.459530 6.715432 8.589071 5.385712 5.549948 25 C 6.396173 1.319570 1.353749 11.705437 4.131712 26 C 3.743332 7.901406 9.662759 4.826437 6.836951 27 C 2.835615 6.502199 8.557112 4.827243 5.604673 28 C 4.877917 8.754110 10.581001 3.505927 7.933817 29 C 4.218910 7.509971 9.578038 3.506101 6.895735 30 C 5.071038 8.581795 10.544872 2.591169 7.962272 31 C 6.470540 9.713716 11.681279 1.157572 9.283575 32 H 3.325163 4.971256 6.098606 10.933562 2.140046 33 H 2.951531 2.743609 4.155590 9.429204 2.160036 34 H 4.047369 3.307181 3.916461 11.086010 2.190179 35 H 2.800503 5.296366 7.178657 9.321602 2.831434 36 H 4.063908 5.512390 6.991796 11.066398 2.771022 37 H 3.260279 6.391623 7.987816 10.147492 3.500365 38 H 3.788432 1.936382 4.070621 9.705314 1.941834 39 H 5.285147 3.541953 4.966340 11.529408 2.717362 40 H 7.564621 6.049080 5.785931 15.040520 4.718575 41 H 7.581927 5.288341 5.856438 13.996099 4.713668 42 H 6.386361 3.225861 2.150126 12.831907 4.018109 43 H 3.353033 7.361687 8.692796 7.728334 5.838050 44 H 7.104442 2.100426 2.150102 11.873793 4.966245 45 H 4.102489 8.320087 9.925493 5.627653 7.129246 46 H 2.456147 5.747654 7.889208 5.644799 4.820626 47 H 5.842594 9.707785 11.458112 3.488536 8.913212 48 H 4.847522 7.635610 9.765683 3.488567 7.219245 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526289 2.529150 0.000000 14 C 1.531735 3.905341 3.075136 0.000000 15 C 1.508258 2.909458 3.877585 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482310 17 C 3.573393 3.637198 1.393821 3.638617 4.925893 18 C 3.677314 4.447535 5.913081 4.281670 2.220236 19 C 4.428746 4.394622 2.447022 4.838492 5.817748 20 C 4.743180 4.798097 2.435651 4.690817 6.173749 21 C 4.908806 2.534343 3.634436 6.131025 5.437107 22 C 3.915860 4.591288 6.199809 4.752895 2.436929 23 C 5.063106 5.076353 2.789101 5.180201 6.522411 24 C 4.944727 5.565191 7.049320 5.337734 3.586704 25 C 5.647762 3.482866 4.230559 6.577859 6.158297 26 C 6.169486 6.707290 8.342656 6.602258 4.727629 27 C 5.224430 5.801400 7.058336 5.391813 4.123068 28 C 7.360387 7.830081 9.444380 7.679166 5.974448 29 C 6.585152 7.066786 8.326672 6.662249 5.506883 30 C 7.541999 7.990008 9.440547 7.708086 6.303168 31 C 8.921024 9.314711 10.743325 9.019263 7.718509 32 H 1.092440 2.818193 2.632069 2.149122 2.107983 33 H 2.800631 1.090878 3.464901 4.150938 2.584239 34 H 2.763595 1.088427 2.829353 4.234783 3.124225 35 H 2.166124 4.184942 3.545952 1.089664 2.747353 36 H 2.173304 4.243533 2.706241 1.091575 3.444015 37 H 2.164022 4.701771 4.015483 1.092057 2.717029 38 H 3.226267 2.421533 2.732417 3.781749 3.762092 39 H 3.769770 3.874670 2.128796 3.657336 4.961789 40 H 5.135175 5.076603 3.422168 5.610738 6.452103 41 H 5.629612 5.706794 3.420859 5.400954 7.035446 42 H 5.100019 2.872163 3.948757 6.410295 5.617536 43 H 4.949693 5.471018 7.202014 5.791733 3.495942 44 H 6.495764 4.466436 5.026126 7.293366 6.997892 45 H 6.352818 6.889903 8.610523 6.900693 4.854704 46 H 4.573710 5.193960 6.211261 4.641184 3.716925 47 H 8.298179 8.735614 10.428507 8.649651 6.869489 48 H 7.048094 7.491090 8.572948 6.995974 6.137208 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750846 1.389691 8.159572 2.421534 0.000000 21 C 3.770545 4.311592 6.817367 4.527920 4.993333 22 C 6.655299 7.304528 1.365201 8.002876 8.564817 23 C 2.360044 2.382020 8.644631 1.383888 1.382866 24 C 7.911163 7.809544 1.474491 9.261416 9.175921 25 C 4.891846 4.334073 7.260543 5.559512 5.060123 26 C 9.121499 9.165378 2.508654 10.484628 10.527532 27 C 8.107010 7.588418 2.483273 9.410416 8.960122 28 C 10.315345 10.158974 3.777491 11.671996 11.535150 29 C 9.426517 8.756010 3.761400 10.713420 10.118234 30 C 10.455563 9.979266 4.268881 11.779453 11.353166 31 C 11.805023 11.200692 5.702462 13.114981 12.565630 32 H 2.729751 3.852389 4.308330 3.955248 4.813358 33 H 4.129991 4.489635 3.627311 5.458384 5.741181 34 H 2.885655 4.120923 4.780932 4.156794 5.109408 35 H 4.551907 3.852922 4.097893 5.573259 5.002609 36 H 3.361487 3.016065 5.347729 4.144482 3.856219 37 H 4.532281 4.639142 4.297090 5.493858 5.581736 38 H 4.018279 2.897621 4.945057 5.073142 4.216844 39 H 3.347143 1.082491 6.631365 3.863881 2.145304 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833834 2.163779 8.934060 3.395327 1.083100 42 H 3.711104 4.810514 7.082693 4.396839 5.373150 43 H 7.574975 8.343791 2.209196 8.910931 9.590529 44 H 5.775737 4.881618 7.971050 6.339197 5.513355 45 H 9.244635 9.555634 2.738135 10.608504 10.890612 46 H 7.344218 6.628568 2.670666 8.604269 7.990049 47 H 11.246466 11.188672 4.651206 12.611107 12.563060 48 H 9.764000 8.836402 4.628264 10.997807 10.167184 21 22 23 24 25 21 C 0.000000 22 C 6.880829 0.000000 23 C 5.064796 8.843775 0.000000 24 C 7.802339 2.535993 9.801308 0.000000 25 C 2.091250 7.685056 5.607181 7.945002 0.000000 26 C 8.860716 3.022853 11.099298 1.399540 9.080809 27 C 7.936956 3.768119 9.760584 1.398755 7.720857 28 C 9.888725 4.404176 12.203761 2.419885 9.895937 29 C 9.067372 4.948848 10.994822 2.420111 8.659628 30 C 9.985096 5.207667 12.159780 2.794543 9.706950 31 C 11.210699 6.617586 13.435067 4.228141 10.781568 32 H 4.949340 4.215000 4.827112 5.691298 6.038670 33 H 3.193494 3.840096 6.118095 4.646362 3.874327 34 H 2.645574 4.612613 5.095273 6.041790 4.138875 35 H 6.409985 4.863161 5.732614 4.903164 6.530397 36 H 6.161588 5.777412 4.325822 6.400531 6.584982 37 H 7.010155 4.625241 5.933985 5.362590 7.595333 38 H 3.695432 5.686333 5.117738 5.629203 3.157140 39 H 4.696139 7.296686 3.367185 7.442497 4.277550 40 H 5.036506 8.496835 2.160048 9.970520 6.306244 41 H 5.777113 9.441124 2.140363 9.854997 5.525624 42 H 1.080579 6.939655 5.170045 8.183481 3.150172 43 H 7.619076 1.079312 9.814877 2.940433 8.493780 44 H 3.135821 8.508923 6.193660 8.515272 1.080719 45 H 9.030977 2.725883 11.340404 2.160182 9.479060 46 H 7.316095 4.032315 8.856834 2.142822 6.987391 47 H 10.750952 5.063621 13.193122 3.402070 10.820639 48 H 9.376650 5.889400 11.148000 3.402580 8.737162 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383310 2.783531 0.000000 29 C 2.783788 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806142 6.143100 8.073163 7.520605 8.388541 33 H 5.737139 4.932253 6.831354 6.168699 7.020012 34 H 7.075832 6.484094 8.289651 7.789308 8.607723 35 H 6.228366 4.705007 7.171128 5.889931 7.028765 36 H 7.682977 6.378049 8.743822 7.617201 8.718031 37 H 6.505476 5.570880 7.606697 6.820815 7.747014 38 H 6.959842 5.265474 7.809263 6.338810 7.541592 39 H 8.828301 7.042277 9.714183 8.117357 9.400694 40 H 11.134235 10.228547 12.370560 11.558902 12.568300 41 H 11.231733 9.510628 12.167558 10.591857 11.879308 42 H 9.171143 8.481647 10.279383 9.667467 10.508127 43 H 2.911873 4.308473 4.245221 5.306987 5.283372 44 H 9.651367 8.140695 10.355400 8.957985 10.039934 45 H 1.083690 3.397491 2.129127 3.867383 3.382430 46 H 3.386752 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867249 1.083725 3.403223 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339500 3.261692 0.000000 34 H 9.971815 2.607930 1.776994 0.000000 35 H 8.275516 3.056800 4.260238 4.741856 0.000000 36 H 10.002432 2.497677 4.720029 4.531792 1.773557 37 H 9.062070 2.474146 4.856484 4.875071 1.772128 38 H 8.709923 4.038313 2.607912 3.470408 3.481979 39 H 10.552882 4.316412 4.532600 4.583829 3.554024 40 H 13.930742 4.477542 6.132901 4.634457 6.440767 41 H 13.029259 5.793647 6.596467 6.109998 5.567805 42 H 11.780073 4.913400 3.572562 2.544419 6.844849 43 H 6.622379 5.148458 4.681856 5.396904 5.917539 44 H 11.017080 6.969706 4.771455 5.191000 7.127658 45 H 4.579727 6.834866 5.941075 7.096522 6.686616 46 H 4.594104 5.578103 4.441694 5.976264 3.856544 47 H 2.673828 8.949039 7.719848 9.129400 8.186974 48 H 2.673287 8.049702 6.655269 8.309947 6.110400 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816384 0.000000 39 H 3.172096 4.713896 2.411605 0.000000 40 H 4.945651 6.135939 6.050690 4.946158 0.000000 41 H 4.526599 6.290904 4.766474 2.496795 4.293170 42 H 6.431120 7.187115 4.525695 5.368915 4.686328 43 H 6.811413 5.584026 6.681906 8.357008 9.336743 44 H 7.267921 8.342356 3.680394 4.659986 7.120883 45 H 7.986608 6.708281 7.486669 9.330522 11.168710 46 H 5.554861 4.968698 4.350404 6.025531 9.475658 47 H 9.725760 8.515334 8.840195 10.770707 13.271286 48 H 7.866858 7.239140 6.419650 8.091077 11.901779 41 42 43 44 45 41 H 0.000000 42 H 6.245848 0.000000 43 H 10.485718 7.604670 0.000000 44 H 5.789333 4.165970 9.320090 0.000000 45 H 11.665522 9.217905 2.251040 10.132257 0.000000 46 H 8.494225 7.927988 4.779884 7.380864 4.288990 47 H 13.217108 11.093041 4.694030 11.287929 2.451713 48 H 10.537424 10.068042 6.327553 8.915133 4.951206 46 47 48 46 H 0.000000 47 H 4.949718 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745641 0.0626619 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714954245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2135 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 888. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000000454 -0.000003879 -0.000003104 2 9 0.000000411 -0.000002503 -0.000000462 3 9 -0.000000361 0.000001679 0.000000487 4 8 -0.000000272 0.000001686 0.000000416 5 7 -0.000000260 -0.000001098 0.000004037 6 7 0.000000138 -0.000000553 -0.000001420 7 7 0.000000217 0.000000501 0.000004001 8 7 0.000000507 -0.000001390 0.000006225 9 7 -0.000000725 0.000002464 -0.000000808 10 6 0.000000168 0.000000305 0.000000446 11 6 0.000000261 -0.000000512 -0.000001492 12 6 0.000000354 -0.000001116 0.000001328 13 6 -0.000000484 0.000000479 -0.000000256 14 6 -0.000000107 0.000000873 -0.000003485 15 6 0.000000227 -0.000000797 -0.000001500 16 6 0.000000053 -0.000000917 0.000000265 17 6 -0.000000601 0.000002359 0.000000637 18 6 -0.000000031 -0.000001636 -0.000002159 19 6 0.000000208 -0.000000437 0.000000132 20 6 -0.000000679 0.000002626 0.000000911 21 6 0.000000240 -0.000002306 0.000004571 22 6 0.000000915 -0.000002852 -0.000001874 23 6 -0.000000118 0.000001395 0.000000133 24 6 0.000000499 -0.000000579 -0.000001595 25 6 -0.000000568 0.000000504 0.000006181 26 6 0.000000719 -0.000001469 -0.000002183 27 6 -0.000000267 0.000001482 -0.000001741 28 6 -0.000000239 -0.000001000 -0.000001548 29 6 -0.000000397 0.000001929 -0.000000463 30 6 -0.000000141 0.000001148 -0.000001689 31 6 -0.000000160 0.000001856 -0.000000926 32 1 0.000000515 -0.000001481 -0.000002178 33 1 0.000000246 -0.000001615 0.000001654 34 1 0.000000391 -0.000002815 0.000001091 35 1 -0.000000420 0.000002376 -0.000002656 36 1 -0.000000229 0.000001845 -0.000003090 37 1 -0.000000165 0.000000816 -0.000004567 38 1 -0.000000283 0.000001957 0.000002091 39 1 -0.000000530 0.000003351 0.000001162 40 1 0.000000308 -0.000001583 -0.000000233 41 1 -0.000000908 0.000004061 0.000001059 42 1 0.000000391 -0.000003124 0.000004238 43 1 0.000001066 -0.000004297 -0.000002683 44 1 -0.000000415 0.000001474 0.000006983 45 1 0.000000616 -0.000003088 -0.000002541 46 1 -0.000000295 0.000001996 -0.000000732 47 1 0.000000449 -0.000001616 -0.000002143 48 1 -0.000000700 0.000003502 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006983 RMS 0.000001933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000129 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= 1.00D-10 DEPred=-3.60D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00271 0.00292 0.00381 0.00527 Eigenvalues --- 0.00689 0.01016 0.01303 0.01513 0.01539 Eigenvalues --- 0.01825 0.01847 0.01981 0.02101 0.02122 Eigenvalues --- 0.02172 0.02177 0.02197 0.02210 0.02214 Eigenvalues --- 0.02227 0.02233 0.02239 0.02245 0.02268 Eigenvalues --- 0.02279 0.02303 0.02312 0.02328 0.02492 Eigenvalues --- 0.02530 0.02624 0.02969 0.03883 0.04044 Eigenvalues --- 0.04887 0.04956 0.05492 0.05583 0.05683 Eigenvalues --- 0.05745 0.05867 0.06708 0.06732 0.07191 Eigenvalues --- 0.07725 0.08196 0.08581 0.09341 0.12609 Eigenvalues --- 0.14501 0.15182 0.15495 0.15958 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16033 0.16077 0.16108 0.16614 0.17114 Eigenvalues --- 0.17942 0.19021 0.20361 0.21968 0.22229 Eigenvalues --- 0.22747 0.22883 0.23207 0.23764 0.24078 Eigenvalues --- 0.24184 0.24583 0.24802 0.24859 0.25008 Eigenvalues --- 0.25075 0.25650 0.25843 0.26506 0.27322 Eigenvalues --- 0.27878 0.28799 0.29454 0.30799 0.31603 Eigenvalues --- 0.31706 0.32654 0.33914 0.34574 0.34714 Eigenvalues --- 0.34760 0.34789 0.34997 0.35112 0.35279 Eigenvalues --- 0.35498 0.35509 0.35526 0.35571 0.35627 Eigenvalues --- 0.35687 0.35736 0.35762 0.36028 0.36187 Eigenvalues --- 0.36435 0.40441 0.42189 0.42427 0.42789 Eigenvalues --- 0.43317 0.44137 0.45252 0.46252 0.46317 Eigenvalues --- 0.46891 0.47086 0.47730 0.47851 0.48117 Eigenvalues --- 0.48748 0.49126 0.49511 0.50405 0.52176 Eigenvalues --- 0.52680 0.53966 0.55232 0.56602 0.61587 Eigenvalues --- 0.63664 0.66178 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.93163584D-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: 0.40980 0.59020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60890 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03960 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64326 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 -0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 -0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 -0.00000 -0.00000 -0.00000 1.92773 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0.00000 0.00000 0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 -0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 -0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 -0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 -0.00000 0.00000 -0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 0.00000 -0.00000 0.00000 2.09399 A83 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12056 -0.00000 -0.00000 0.00000 -0.00000 3.12056 D3 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D4 3.13183 0.00000 -0.00001 -0.00000 -0.00001 3.13183 D5 -2.81665 0.00000 0.00001 0.00000 0.00001 -2.81663 D6 -0.73527 0.00000 0.00001 0.00000 0.00001 -0.73525 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0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.644763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750002 -1.737072 2.564723 2 9 0 -3.544773 -1.107375 1.738452 3 9 0 -7.011347 -1.099620 -1.401414 4 8 0 -0.866047 0.263497 -1.274693 5 7 0 -2.120262 2.042325 0.700345 6 7 0 1.542526 -1.025599 0.240061 7 7 0 -1.828666 2.733627 -0.426314 8 7 0 -3.467586 3.764080 0.718086 9 7 0 8.636042 0.981137 -1.648114 10 6 0 -1.556169 -0.220557 -0.145405 11 6 0 -0.890703 -1.571308 0.260450 12 6 0 -1.423958 0.804098 1.004490 13 6 0 -3.034907 -0.459607 -0.480264 14 6 0 -0.808298 -2.532549 -0.929272 15 6 0 0.475831 -1.395615 0.874096 16 6 0 -3.959172 -0.888796 0.467914 17 6 0 -3.520973 -0.258230 -1.770970 18 6 0 2.648810 -0.981802 1.064792 19 6 0 -5.295036 -1.111723 0.193885 20 6 0 -4.854978 -0.468466 -2.098799 21 6 0 -3.099365 2.671302 1.364293 22 6 0 2.405616 -1.334668 2.360986 23 6 0 -5.718579 -0.891576 -1.105074 24 6 0 3.945439 -0.568351 0.497397 25 6 0 -2.664441 3.753310 -0.371629 26 6 0 5.125007 -0.623996 1.248553 27 6 0 4.006350 -0.107740 -0.821938 28 6 0 6.332188 -0.226125 0.702696 29 6 0 5.208937 0.291760 -1.378960 30 6 0 6.379053 0.234979 -0.616896 31 6 0 7.627767 0.647624 -1.187545 32 1 0 -1.534386 -2.011854 1.025313 33 1 0 -0.367355 1.031234 1.152865 34 1 0 -1.840864 0.414368 1.931298 35 1 0 -0.152127 -2.126598 -1.698695 36 1 0 -1.796697 -2.698724 -1.361697 37 1 0 -0.410322 -3.496106 -0.604061 38 1 0 -1.061914 1.216706 -1.354004 39 1 0 -2.822832 0.065064 -2.532460 40 1 0 -5.975416 -1.444175 0.967239 41 1 0 -5.224037 -0.310118 -3.104695 42 1 0 -3.501611 2.306747 2.298611 43 1 0 3.091884 -1.375274 3.193033 44 1 0 -2.689595 4.510793 -1.142045 45 1 0 5.107710 -0.987170 2.269429 46 1 0 3.094625 -0.066187 -1.404086 47 1 0 7.240154 -0.273670 1.292440 48 1 0 5.246077 0.648819 -2.401635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418634 0.000000 3 F 8.739287 4.677174 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098839 3.609364 6.181579 2.939058 0.000000 6 N 2.557018 5.304005 8.710262 3.123696 4.800004 7 N 5.965147 4.731229 6.519569 2.783509 1.353620 8 N 7.173617 4.977769 6.380133 4.795128 2.186329 9 N 9.344853 12.814170 15.787057 9.536464 11.060716 10 C 3.868208 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359762 2.392442 3.842352 12 C 3.690254 2.947929 6.374279 2.407943 1.452773 13 C 5.022887 2.366911 4.131611 2.420320 2.913774 14 C 3.907568 4.078746 6.383887 2.817893 5.030544 15 C 1.746420 4.122554 7.830926 3.028298 4.311534 16 C 5.224223 1.354168 3.585332 3.732544 3.468009 17 C 6.263102 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231377 9.970692 4.402066 5.658818 19 C 6.523375 2.334337 2.343256 4.864555 4.503744 20 C 7.400919 4.104795 2.352578 4.138416 4.649511 21 C 5.974313 3.823190 6.096933 4.213014 1.339807 22 C 1.715954 5.987181 10.143476 5.145491 5.886033 23 C 7.484972 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611441 11.132784 5.194485 6.606780 25 C 7.101048 5.371563 6.595982 4.028467 2.091107 26 C 4.702330 8.697053 12.431397 6.561032 7.739749 27 C 4.972725 8.035815 11.077421 4.907449 6.668995 28 C 6.075434 9.970142 13.536624 7.480935 8.751559 29 C 6.288950 9.396982 12.299259 6.075945 7.816978 30 C 6.760022 10.287463 13.479593 7.274957 8.788628 31 C 8.189624 11.681914 14.744567 8.502942 10.026634 32 H 2.768342 2.316960 6.059560 3.303623 4.109163 33 H 3.302324 3.874602 7.430175 2.594446 2.073587 34 H 3.426734 2.292639 6.335062 3.354312 2.059989 35 H 4.375191 4.935873 6.942043 2.530220 5.197005 36 H 4.777785 3.898600 5.454474 3.106192 5.180179 37 H 3.805489 4.584559 7.067704 3.846043 5.941346 38 H 5.231086 4.596654 6.384619 0.976351 2.453996 39 H 6.480286 4.487371 4.492150 2.334600 3.854113 40 H 6.918743 2.572204 2.608139 5.835071 5.204722 41 H 8.358687 5.187642 2.592095 4.761304 5.444790 42 H 5.873627 3.460039 6.132843 4.887695 2.128966 43 H 2.451547 6.799470 11.102262 6.189619 6.712671 44 H 8.037834 6.371217 7.086716 4.624116 3.132391 45 H 4.431611 8.669593 12.663305 7.057674 7.992713 46 H 4.903117 7.418977 10.158674 3.976475 6.005789 47 H 6.773649 10.826294 14.527365 8.519931 9.660839 48 H 7.111390 9.874390 12.421833 6.227081 8.113390 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947716 2.248898 0.000000 9 N 7.609872 10.680549 12.642843 0.000000 10 C 3.224684 2.979994 4.502939 10.372240 0.000000 11 C 2.493755 4.459135 5.942737 10.045718 1.559517 12 C 3.568217 2.435994 3.608315 10.405347 1.545851 13 C 4.668201 3.413894 4.411665 11.817388 1.534907 14 C 3.027311 5.387645 7.030870 10.102390 2.553247 15 C 1.294894 4.904326 6.495948 8.865637 2.559135 16 C 5.508113 4.296586 4.685456 12.907890 2.568488 17 C 5.502011 3.690963 4.730457 12.220644 2.550360 18 C 1.380567 6.006297 7.749445 6.860024 4.441387 19 C 6.838260 5.214123 5.233337 14.207320 3.858552 20 C 6.834378 4.712661 5.270118 13.576159 3.841790 21 C 6.039713 2.196551 1.321868 12.233194 3.608807 22 C 2.310578 6.499939 7.949268 7.762347 4.818608 23 C 7.385864 5.360432 5.483248 14.486444 4.323990 24 C 2.459530 6.715399 8.589039 5.385711 5.549941 25 C 6.396148 1.319570 1.353749 11.705352 4.131714 26 C 3.743329 7.901416 9.662777 4.826437 6.836958 27 C 2.835619 6.502099 8.557007 4.827242 5.604644 28 C 4.877915 8.754104 10.580999 3.505928 7.933819 29 C 4.218913 7.509867 9.577925 3.506099 6.895707 30 C 5.071038 8.581737 10.544811 2.591169 7.962259 31 C 6.470540 9.713650 11.681206 1.157571 9.283559 32 H 3.325163 4.971258 6.098611 10.933563 2.140047 33 H 2.951511 2.743606 4.155588 9.429165 2.160037 34 H 4.047359 3.307181 3.916462 11.085981 2.190176 35 H 2.800503 5.296368 7.178661 9.321614 2.831437 36 H 4.063912 5.512386 6.991795 11.066411 2.771017 37 H 3.260301 6.391624 7.987818 10.147534 3.500365 38 H 3.788414 1.936380 4.070617 9.705274 1.941835 39 H 5.285146 3.541954 4.966334 11.529399 2.717360 40 H 7.564618 6.049095 5.785949 15.040509 4.718577 41 H 7.581931 5.288350 5.856437 13.996098 4.713669 42 H 6.386350 3.225862 2.150125 12.831854 4.018111 43 H 3.353033 7.361695 8.692812 7.728328 5.838060 44 H 7.104415 2.100426 2.150102 11.873695 4.966248 45 H 4.102481 8.320137 9.925561 5.627655 7.129264 46 H 2.456156 5.747502 7.889053 5.644797 4.820580 47 H 5.842591 9.707803 11.458141 3.488538 8.913222 48 H 4.847527 7.635464 9.765523 3.488565 7.219206 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075139 0.000000 15 C 1.508259 2.909458 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818646 4.482310 17 C 3.573397 3.637195 1.393821 3.638625 4.925898 18 C 3.677314 4.447529 5.913081 4.281672 2.220235 19 C 4.428747 4.394621 2.447022 4.838496 5.817748 20 C 4.743184 4.798095 2.435651 4.690826 6.173754 21 C 4.908808 2.534343 3.634438 6.131027 5.437108 22 C 3.915861 4.591301 6.199816 4.752890 2.436930 23 C 5.063109 5.076350 2.789100 5.180207 6.522414 24 C 4.944727 5.565176 7.049317 5.337740 3.586704 25 C 5.647763 3.482866 4.230570 6.577861 6.158293 26 C 6.169482 6.707307 8.342662 6.602242 4.727626 27 C 5.224435 5.801339 7.058317 5.391851 4.123071 28 C 7.360384 7.830086 9.444383 7.679157 5.974445 29 C 6.585157 7.066726 8.326654 6.662286 5.506885 30 C 7.542000 7.989980 9.440538 7.708100 6.303168 31 C 8.921024 9.314678 10.743315 9.019280 7.718509 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584235 34 H 2.763593 1.088427 2.829346 4.234781 3.124227 35 H 2.166123 4.184942 3.545962 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444016 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421531 2.732425 3.781750 3.762089 39 H 3.769772 3.874665 2.128794 3.657342 4.961792 40 H 5.135175 5.076602 3.422168 5.610742 6.452103 41 H 5.629617 5.706792 3.420859 5.400964 7.035452 42 H 5.100024 2.872167 3.948756 6.410300 5.617542 43 H 4.949694 5.471035 7.202022 5.791728 3.495943 44 H 6.495765 4.466434 5.026139 7.293368 6.997886 45 H 6.352808 6.889950 8.610537 6.900655 4.854697 46 H 4.573719 5.193864 6.211230 4.641250 3.716930 47 H 8.298175 8.735636 10.428515 8.649632 6.869486 48 H 7.048101 7.491006 8.572921 6.996029 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828714 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770552 4.311587 6.817359 4.527925 4.993328 22 C 6.655303 7.304536 1.365202 8.002880 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911158 7.809544 1.474491 9.261412 9.175922 25 C 4.891862 4.334080 7.260526 5.559531 5.060135 26 C 9.121503 9.165384 2.508653 10.484631 10.527538 27 C 8.106991 7.588406 2.483274 9.410402 8.960113 28 C 10.315345 10.158978 3.777490 11.671997 11.535155 29 C 9.426499 8.755997 3.761400 10.713405 10.118226 30 C 10.455553 9.979262 4.268881 11.779445 11.353164 31 C 11.805011 11.200686 5.702461 13.114972 12.565626 32 H 2.729750 3.852392 4.308329 3.955249 4.813362 33 H 4.129990 4.489636 3.627303 5.458383 5.741182 34 H 2.885646 4.120915 4.780931 4.156784 5.109398 35 H 4.551916 3.852940 4.097886 5.573270 5.002629 36 H 3.361490 3.016065 5.347729 4.144489 3.856223 37 H 4.532276 4.639145 4.297103 5.493854 5.581739 38 H 4.018287 2.897631 4.945047 5.073151 4.216854 39 H 3.347142 1.082491 6.631366 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934065 3.395327 1.083100 42 H 3.711106 4.810506 7.082693 4.396837 5.373139 43 H 7.574981 8.343801 2.209195 8.910936 9.590538 44 H 5.775756 4.881630 7.971029 6.339221 5.513373 45 H 9.244647 9.555646 2.738132 10.608512 10.890621 46 H 7.344190 6.628546 2.670667 8.604247 7.990034 47 H 11.246472 11.188681 4.651206 12.611112 12.563068 48 H 9.763974 8.836382 4.628265 10.997786 10.167171 21 22 23 24 25 21 C 0.000000 22 C 6.880844 0.000000 23 C 5.064795 8.843780 0.000000 24 C 7.802315 2.535993 9.801307 0.000000 25 C 2.091251 7.685063 5.607198 7.944965 0.000000 26 C 8.860738 3.022854 11.099302 1.399540 9.080820 27 C 7.936868 3.768117 9.760574 1.398756 7.720747 28 C 9.888730 4.404175 12.203763 2.419884 9.895929 29 C 9.067278 4.948845 10.994812 2.420110 8.659510 30 C 9.985049 5.207665 12.159775 2.794542 9.706884 31 C 11.210643 6.617584 13.435061 4.228140 10.781491 32 H 4.949344 4.215000 4.827114 5.691298 6.038674 33 H 3.193494 3.840107 6.118094 4.646343 3.874324 34 H 2.645575 4.612630 5.095263 6.041781 4.138875 35 H 6.409988 4.863148 5.732630 4.903162 6.530401 36 H 6.161586 5.777409 4.325829 6.400534 6.584980 37 H 7.010156 4.625238 5.933984 5.362612 7.595335 38 H 3.695429 5.686337 5.117748 5.629182 3.157137 39 H 4.696129 7.296693 3.367186 7.442495 4.277550 40 H 5.036514 8.496837 2.160048 9.970516 6.306265 41 H 5.777106 9.441133 2.140363 9.855001 5.525634 42 H 1.080579 6.939678 5.170037 8.183465 3.150171 43 H 7.619097 1.079313 9.814884 2.940431 8.493791 44 H 3.135821 8.508926 6.193682 8.515231 1.080719 45 H 9.031045 2.725885 11.340412 2.160181 9.479118 46 H 7.315961 4.032312 8.856818 2.142823 6.987228 47 H 10.750985 5.063621 13.193128 3.402070 10.820661 48 H 9.376517 5.889396 11.147985 3.402579 8.736995 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806137 6.143105 8.073159 7.520610 8.388542 33 H 5.737158 4.932180 6.831360 6.168629 7.019979 34 H 7.075853 6.484043 8.289661 7.789257 8.607701 35 H 6.228340 4.705042 7.171110 5.889965 7.028773 36 H 7.682960 6.378079 8.743811 7.617230 8.718040 37 H 6.505464 5.570950 7.606697 6.820885 7.747050 38 H 6.959847 5.265410 7.809259 6.338747 7.541559 39 H 8.828307 7.042263 9.714186 8.117343 9.400688 40 H 11.134237 10.228532 12.370560 11.558887 12.568292 41 H 11.231740 9.510624 12.167564 10.591853 11.879309 42 H 9.171172 8.481571 10.279396 9.667385 10.508088 43 H 2.911874 4.308467 4.245219 5.306980 5.283366 44 H 9.651374 8.140577 10.355387 8.957855 10.039858 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339464 3.261688 0.000000 34 H 9.971789 2.607928 1.776995 0.000000 35 H 8.275526 3.056800 4.260236 4.741854 0.000000 36 H 10.002444 2.497682 4.720023 4.531788 1.773557 37 H 9.062110 2.474143 4.856484 4.875069 1.772128 38 H 8.709886 4.038313 2.607911 3.470406 3.481983 39 H 10.552876 4.316413 4.532600 4.583819 3.554042 40 H 13.930733 4.477542 6.132899 4.634448 6.440776 41 H 13.029259 5.793651 6.596468 6.109988 5.567828 42 H 11.780026 4.913407 3.572565 2.544424 6.844855 43 H 6.622373 5.148459 4.681870 5.396926 5.917525 44 H 11.016992 6.969711 4.771451 5.191000 7.127662 45 H 4.579728 6.834856 5.941129 7.096572 6.686568 46 H 4.594104 5.578113 4.441580 5.976183 3.856616 47 H 2.673828 8.949034 7.719874 9.129427 8.186944 48 H 2.673286 8.049710 6.655173 8.309874 6.110456 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983786 4.816387 0.000000 39 H 3.172091 4.713900 2.411611 0.000000 40 H 4.945658 6.135933 6.050699 4.946158 0.000000 41 H 4.526604 6.290909 4.766485 2.496798 4.293169 42 H 6.431121 7.187118 4.525694 5.368903 4.686329 43 H 6.811411 5.584023 6.681912 8.357016 9.336748 44 H 7.267919 8.342358 3.680392 4.659990 7.120909 45 H 7.986572 6.708233 7.486695 9.330532 11.168718 46 H 5.554915 4.968807 4.350303 6.025508 9.475636 47 H 9.725740 8.515316 8.840205 10.770714 13.271290 48 H 7.866904 7.239235 6.419562 8.091056 11.901758 41 42 43 44 45 41 H 0.000000 42 H 6.245834 0.000000 43 H 10.485728 7.604699 0.000000 44 H 5.789349 4.165970 9.320097 0.000000 45 H 11.665531 9.217980 2.251049 10.132312 0.000000 46 H 8.494216 7.927868 4.779877 7.380691 4.288990 47 H 13.217117 11.093081 4.694031 11.287946 2.451715 48 H 10.537417 10.067923 6.327544 8.914949 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715523618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3655 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3655 232. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 -0.000003544 -0.000002510 2 9 0.000000512 -0.000002543 -0.000000422 3 9 -0.000000350 0.000001677 0.000000471 4 8 -0.000000355 0.000001712 0.000000741 5 7 0.000000101 -0.000000981 0.000003461 6 7 -0.000000036 -0.000000388 -0.000001704 7 7 -0.000000250 0.000000489 0.000004567 8 7 -0.000000063 -0.000001081 0.000006246 9 7 -0.000000432 0.000002508 -0.000000853 10 6 -0.000000037 0.000000126 0.000000277 11 6 0.000000193 -0.000000448 -0.000001809 12 6 0.000000233 -0.000001411 0.000001593 13 6 -0.000000071 0.000000516 0.000000330 14 6 -0.000000177 0.000001277 -0.000003103 15 6 0.000000193 -0.000001140 -0.000001974 16 6 0.000000215 -0.000000768 -0.000000138 17 6 -0.000000461 0.000002299 0.000000708 18 6 0.000000474 -0.000001375 -0.000001910 19 6 -0.000000002 -0.000000475 -0.000000054 20 6 -0.000000525 0.000002704 0.000000756 21 6 0.000000399 -0.000002157 0.000004597 22 6 0.000000646 -0.000003183 -0.000002331 23 6 -0.000000247 0.000001281 0.000000499 24 6 0.000000140 -0.000000592 -0.000001758 25 6 -0.000000064 0.000000368 0.000005850 26 6 0.000000339 -0.000001579 -0.000002120 27 6 -0.000000216 0.000001211 -0.000001022 28 6 0.000000231 -0.000000782 -0.000001971 29 6 -0.000000341 0.000002059 -0.000000849 30 6 -0.000000138 0.000001008 -0.000001234 31 6 -0.000000418 0.000001849 -0.000000981 32 1 0.000000343 -0.000001503 -0.000002242 33 1 0.000000250 -0.000001643 0.000001634 34 1 0.000000523 -0.000002724 0.000001165 35 1 -0.000000390 0.000002289 -0.000002770 36 1 -0.000000278 0.000001785 -0.000003125 37 1 -0.000000039 0.000000774 -0.000004590 38 1 -0.000000386 0.000001782 0.000002064 39 1 -0.000000690 0.000003372 0.000000965 40 1 0.000000319 -0.000001554 -0.000000274 41 1 -0.000000812 0.000004077 0.000001091 42 1 0.000000518 -0.000003313 0.000004242 43 1 0.000000907 -0.000004336 -0.000002590 44 1 -0.000000464 0.000001493 0.000007037 45 1 0.000000641 -0.000002991 -0.000002586 46 1 -0.000000381 0.000002001 -0.000000807 47 1 0.000000342 -0.000001573 -0.000002191 48 1 -0.000000655 0.000003427 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007037 RMS 0.000001920 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 0.000000032 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= -6.73D-11 DEPred=-5.64D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00260 0.00286 0.00367 0.00531 Eigenvalues --- 0.00690 0.01015 0.01305 0.01506 0.01532 Eigenvalues --- 0.01829 0.01845 0.01977 0.02102 0.02122 Eigenvalues --- 0.02172 0.02177 0.02200 0.02210 0.02214 Eigenvalues --- 0.02227 0.02234 0.02239 0.02247 0.02267 Eigenvalues --- 0.02278 0.02304 0.02312 0.02328 0.02492 Eigenvalues --- 0.02530 0.02617 0.02967 0.03895 0.04069 Eigenvalues --- 0.04897 0.04958 0.05501 0.05584 0.05680 Eigenvalues --- 0.05744 0.05877 0.06708 0.06747 0.07188 Eigenvalues --- 0.07779 0.08234 0.08482 0.09371 0.12657 Eigenvalues --- 0.14823 0.15256 0.15604 0.15959 0.15996 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16034 0.16077 0.16124 0.16613 0.17148 Eigenvalues --- 0.17978 0.19165 0.20190 0.21978 0.22288 Eigenvalues --- 0.22755 0.23029 0.23286 0.23835 0.24117 Eigenvalues --- 0.24181 0.24609 0.24804 0.24854 0.25012 Eigenvalues --- 0.25100 0.25677 0.25830 0.26533 0.27347 Eigenvalues --- 0.28081 0.28802 0.29451 0.30842 0.31614 Eigenvalues --- 0.31911 0.32688 0.33830 0.34574 0.34716 Eigenvalues --- 0.34757 0.34792 0.34967 0.35159 0.35278 Eigenvalues --- 0.35513 0.35515 0.35553 0.35576 0.35627 Eigenvalues --- 0.35707 0.35765 0.35778 0.36026 0.36187 Eigenvalues --- 0.36384 0.40522 0.42194 0.42663 0.42806 Eigenvalues --- 0.43369 0.44351 0.45576 0.46238 0.46482 Eigenvalues --- 0.46887 0.47087 0.47725 0.47874 0.48124 Eigenvalues --- 0.48744 0.49145 0.49961 0.50404 0.52161 Eigenvalues --- 0.52830 0.54003 0.55485 0.56655 0.61502 Eigenvalues --- 0.63797 0.66301 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.59516060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98141 0.01859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 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0.00055 D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 0.00000 0.00000 -0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.204165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737049 2.564734 2 9 0 -3.544782 -1.107381 1.738447 3 9 0 -7.011334 -1.099632 -1.401444 4 8 0 -0.866042 0.263512 -1.274676 5 7 0 -2.120278 2.042328 0.700359 6 7 0 1.542529 -1.025593 0.240066 7 7 0 -1.828670 2.733639 -0.426291 8 7 0 -3.467623 3.764067 0.718085 9 7 0 8.636048 0.981102 -1.648139 10 6 0 -1.556169 -0.220548 -0.145393 11 6 0 -0.890700 -1.571298 0.260461 12 6 0 -1.423970 0.804104 1.004505 13 6 0 -3.034903 -0.459603 -0.480263 14 6 0 -0.808295 -2.532539 -0.929261 15 6 0 0.475835 -1.395602 0.874104 16 6 0 -3.959173 -0.888800 0.467906 17 6 0 -3.520962 -0.258223 -1.770973 18 6 0 2.648815 -0.981793 1.064795 19 6 0 -5.295035 -1.111732 0.193868 20 6 0 -4.854964 -0.468465 -2.098811 21 6 0 -3.099401 2.671289 1.364293 22 6 0 2.405623 -1.334651 2.360991 23 6 0 -5.718569 -0.891583 -1.105093 24 6 0 3.945444 -0.568352 0.497394 25 6 0 -2.664458 3.753312 -0.371616 26 6 0 5.125014 -0.623999 1.248546 27 6 0 4.006353 -0.107746 -0.821943 28 6 0 6.332196 -0.226137 0.702684 29 6 0 5.208940 0.291745 -1.378970 30 6 0 6.379059 0.234961 -0.616911 31 6 0 7.627773 0.647597 -1.187566 32 1 0 -1.534382 -2.011845 1.025325 33 1 0 -0.367369 1.031244 1.152887 34 1 0 -1.840880 0.414370 1.931309 35 1 0 -0.152128 -2.126585 -1.698686 36 1 0 -1.796694 -2.698719 -1.361682 37 1 0 -0.410313 -3.496094 -0.604051 38 1 0 -1.061910 1.216721 -1.353984 39 1 0 -2.822817 0.065077 -2.532456 40 1 0 -5.975418 -1.444190 0.967216 41 1 0 -5.224016 -0.310114 -3.104709 42 1 0 -3.501659 2.306724 2.298601 43 1 0 3.091892 -1.375254 3.193038 44 1 0 -2.689608 4.510800 -1.142028 45 1 0 5.107719 -0.987169 2.269424 46 1 0 3.094626 -0.066191 -1.404088 47 1 0 7.240163 -0.273683 1.292425 48 1 0 5.246079 0.648799 -2.401647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621139 4.258392 6.295939 0.000000 5 N 5.098836 3.609364 6.181579 2.939057 0.000000 6 N 2.557018 5.304014 8.710259 3.123691 4.800017 7 N 5.965137 4.731233 6.519578 2.783512 1.353620 8 N 7.173618 4.977760 6.380114 4.795123 2.186329 9 N 9.344853 12.814185 15.787048 9.536463 11.060750 10 C 3.868206 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690251 2.947929 6.374279 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913772 14 C 3.907571 4.078738 6.383876 2.817898 5.030544 15 C 1.746421 4.122562 7.830927 3.028291 4.311537 16 C 5.224232 1.354168 3.585332 3.732543 3.468009 17 C 6.263103 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231390 9.970693 4.402060 5.658832 19 C 6.523386 2.334337 2.343256 4.864555 4.503744 20 C 7.400923 4.104794 2.352578 4.138416 4.649509 21 C 5.974316 3.823180 6.096914 4.213008 1.339807 22 C 1.715954 5.987197 10.143482 5.145482 5.886040 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611455 11.132782 5.194480 6.606801 25 C 7.101042 5.371562 6.595979 4.028465 2.091107 26 C 4.702331 8.697070 12.431397 6.561027 7.739772 27 C 4.972725 8.035826 11.077413 4.907446 6.669020 28 C 6.075435 9.970159 13.536622 7.480931 8.751585 29 C 6.288950 9.396994 12.299249 6.075943 7.817006 30 C 6.760023 10.287478 13.479587 7.274954 8.788657 31 C 8.189624 11.681929 14.744559 8.502940 10.026666 32 H 2.768344 2.316960 6.059566 3.303623 4.109160 33 H 3.302316 3.874603 7.430176 2.594445 2.073587 34 H 3.426737 2.292641 6.335064 3.354312 2.059988 35 H 4.375195 4.935864 6.942024 2.530222 5.197006 36 H 4.777786 3.898586 5.454460 3.106203 5.180179 37 H 3.805493 4.584555 7.067698 3.846045 5.941345 38 H 5.231076 4.596654 6.384621 0.976351 2.453996 39 H 6.480284 4.487371 4.492150 2.334600 3.854111 40 H 6.918756 2.572204 2.608139 5.835071 5.204722 41 H 8.358689 5.187642 2.592095 4.761303 5.444788 42 H 5.873635 3.460021 6.132814 4.887688 2.128966 43 H 2.451547 6.799487 11.102270 6.189609 6.712677 44 H 8.037826 6.371217 7.086717 4.624115 3.132391 45 H 4.431611 8.669611 12.663308 7.057667 7.992732 46 H 4.903117 7.418985 10.158663 3.976474 6.005812 47 H 6.773650 10.826312 14.527364 8.519926 9.660865 48 H 7.111390 9.874400 12.421820 6.227081 8.113420 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947731 2.248898 0.000000 9 N 7.609872 10.680572 12.642894 0.000000 10 C 3.224687 2.979997 4.502933 10.372246 0.000000 11 C 2.493755 4.459137 5.942732 10.045717 1.559517 12 C 3.568231 2.435994 3.608314 10.405374 1.545851 13 C 4.668201 3.413899 4.411652 11.817388 1.534907 14 C 3.027306 5.387651 7.030862 10.102379 2.553246 15 C 1.294893 4.904325 6.495951 8.865637 2.559134 16 C 5.508117 4.296592 4.685443 12.907896 2.568488 17 C 5.502006 3.690970 4.730440 12.220634 2.550360 18 C 1.380567 6.006301 7.749465 6.860024 4.441390 19 C 6.838262 5.214131 5.233321 14.207322 3.858552 20 C 6.834373 4.712669 5.270098 13.576146 3.841790 21 C 6.039730 2.196551 1.321868 12.233243 3.608800 22 C 2.310578 6.499935 7.949281 7.762347 4.818608 23 C 7.385862 5.360440 5.483230 14.486438 4.323990 24 C 2.459530 6.715410 8.589069 5.385711 5.549945 25 C 6.396158 1.319570 1.353749 11.705388 4.131712 26 C 3.743329 7.901426 9.662811 4.826437 6.836962 27 C 2.835619 6.502116 8.557040 4.827242 5.604649 28 C 4.877915 8.754118 10.581039 3.505928 7.933824 29 C 4.218913 7.509887 9.577964 3.506099 6.895713 30 C 5.071038 8.581756 10.544854 2.591169 7.962265 31 C 6.470540 9.713672 11.681254 1.157571 9.283565 32 H 3.325162 4.971258 6.098604 10.933562 2.140047 33 H 2.951531 2.743602 4.155592 9.429198 2.160037 34 H 4.047376 3.307180 3.916462 11.086012 2.190177 35 H 2.800501 5.296373 7.178654 9.321605 2.831436 36 H 4.063909 5.512395 6.991784 11.066402 2.771019 37 H 3.260291 6.391628 7.987811 10.147514 3.500365 38 H 3.788412 1.936383 4.070614 9.705279 1.941835 39 H 5.285138 3.541960 4.966318 11.529385 2.717360 40 H 7.564622 6.049102 5.785934 15.040514 4.718577 41 H 7.581923 5.288358 5.856417 13.996079 4.713669 42 H 6.386371 3.225862 2.150125 12.831912 4.018102 43 H 3.353033 7.361690 8.692827 7.728329 5.838059 44 H 7.104422 2.100427 2.150102 11.873727 4.966247 45 H 4.102481 8.320144 9.925592 5.627654 7.129268 46 H 2.456156 5.747520 7.889082 5.644797 4.820585 47 H 5.842591 9.707817 11.458184 3.488538 8.913227 48 H 4.847527 7.635488 9.765563 3.488565 7.219212 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075133 0.000000 15 C 1.508258 2.909462 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818637 4.482314 17 C 3.573397 3.637195 1.393821 3.638620 4.925895 18 C 3.677314 4.447544 5.913082 4.281668 2.220236 19 C 4.428747 4.394622 2.447022 4.838486 5.817752 20 C 4.743184 4.798095 2.435651 4.690819 6.173752 21 C 4.908803 2.534343 3.634424 6.131018 5.437113 22 C 3.915861 4.591308 6.199819 4.752890 2.436930 23 C 5.063109 5.076351 2.789100 5.180198 6.522415 24 C 4.944727 5.565195 7.049318 5.337734 3.586704 25 C 5.647762 3.482865 4.230567 6.577860 6.158294 26 C 6.169481 6.707326 8.342665 6.602236 4.727626 27 C 5.224434 5.801361 7.058317 5.391843 4.123071 28 C 7.360383 7.830108 9.444385 7.679150 5.974445 29 C 6.585155 7.066750 8.326653 6.662277 5.506884 30 C 7.541999 7.990004 9.440539 7.708091 6.303168 31 C 8.921023 9.314704 10.743316 9.019270 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763594 1.088427 2.829347 4.234780 3.124235 35 H 2.166123 4.184945 3.545952 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421531 2.732426 3.781754 3.762083 39 H 3.769773 3.874665 2.128794 3.657341 4.961788 40 H 5.135175 5.076603 3.422168 5.610730 6.452108 41 H 5.629617 5.706792 3.420859 5.400958 7.035449 42 H 5.100017 2.872167 3.948736 6.410286 5.617549 43 H 4.949694 5.471040 7.202026 5.791728 3.495944 44 H 6.495764 4.466434 5.026138 7.293369 6.997885 45 H 6.352808 6.889967 8.610540 6.900650 4.854698 46 H 4.573718 5.193886 6.211228 4.641242 3.716930 47 H 8.298174 8.735659 10.428518 8.649624 6.869486 48 H 7.048100 7.491031 8.572919 6.996019 6.137211 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770537 4.311571 6.817382 4.527908 4.993310 22 C 6.655312 7.304534 1.365202 8.002889 8.564825 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911165 7.809538 1.474491 9.261416 9.175916 25 C 4.891860 4.334076 7.260536 5.559529 5.060130 26 C 9.121512 9.165380 2.508653 10.484638 10.527533 27 C 8.106995 7.588397 2.483274 9.410402 8.960103 28 C 10.315353 10.158972 3.777490 11.672003 11.535147 29 C 9.426502 8.755988 3.761400 10.713405 10.118214 30 C 10.455559 9.979253 4.268881 11.779448 11.353154 31 C 11.805017 11.200677 5.702461 13.114974 12.565615 32 H 2.729754 3.852398 4.308329 3.955254 4.813368 33 H 4.129991 4.489635 3.627320 5.458384 5.741182 34 H 2.885648 4.120916 4.780950 4.156787 5.109400 35 H 4.551904 3.852927 4.097885 5.573255 5.002612 36 H 3.361476 3.016064 5.347727 4.144472 3.856217 37 H 4.532272 4.639143 4.297094 5.493848 5.581735 38 H 4.018288 2.897633 4.945042 5.073153 4.216856 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711083 4.810484 7.082722 4.396810 5.373112 43 H 7.574992 8.343799 2.209195 8.910948 9.590539 44 H 5.775756 4.881629 7.971035 6.339222 5.513372 45 H 9.244657 9.555643 2.738132 10.608522 10.890619 46 H 7.344191 6.628536 2.670667 8.604245 7.990021 47 H 11.246481 11.188676 4.651205 12.611120 12.563062 48 H 9.763976 8.836371 4.628265 10.997784 10.167156 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064777 8.843785 0.000000 24 C 7.802347 2.535993 9.801305 0.000000 25 C 2.091251 7.685065 5.607195 7.944983 0.000000 26 C 8.860774 3.022855 11.099302 1.399540 9.080840 27 C 7.936901 3.768117 9.760568 1.398756 7.720770 28 C 9.888772 4.404175 12.203762 2.419884 9.895954 29 C 9.067318 4.948845 10.994805 2.420110 8.659539 30 C 9.985092 5.207665 12.159771 2.794543 9.706913 31 C 11.210690 6.617584 13.435055 4.228140 10.781524 32 H 4.949336 4.215001 4.827120 5.691298 6.038671 33 H 3.193499 3.840112 6.118094 4.646368 3.874323 34 H 2.645575 4.612644 5.095265 6.041804 4.138875 35 H 6.409981 4.863150 5.732613 4.903158 6.530399 36 H 6.161573 5.777408 4.325816 6.400529 6.584980 37 H 7.010149 4.625235 5.933979 5.362599 7.595333 38 H 3.695425 5.686327 5.117750 5.629181 3.157136 39 H 4.696114 7.296687 3.367186 7.442485 4.277545 40 H 5.036498 8.496850 2.160048 9.970523 6.306263 41 H 5.777087 9.441130 2.140363 9.854990 5.525629 42 H 1.080579 6.939702 5.170009 8.183504 3.150172 43 H 7.619116 1.079313 9.814891 2.940432 8.493793 44 H 3.135821 8.508925 6.193683 8.515244 1.080719 45 H 9.031080 2.725886 11.340415 2.160181 9.479135 46 H 7.315990 4.032312 8.856810 2.142823 6.987250 47 H 10.751029 5.063622 13.193128 3.402070 10.820686 48 H 9.376556 5.889396 11.147975 3.402579 8.737027 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806137 6.143105 8.073159 7.520609 8.388541 33 H 5.737182 4.932210 6.831387 6.168661 7.020010 34 H 7.075878 6.484068 8.289688 7.789284 8.607729 35 H 6.228336 4.705035 7.171104 5.889957 7.028766 36 H 7.682955 6.378073 8.743804 7.617223 8.718033 37 H 6.505451 5.570935 7.606681 6.820867 7.747032 38 H 6.959845 5.265413 7.809258 6.338751 7.541561 39 H 8.828297 7.042250 9.714175 8.117329 9.400675 40 H 11.134247 10.228535 12.370570 11.558890 12.568298 41 H 11.231731 9.510609 12.167552 10.591836 11.879293 42 H 9.171217 8.481610 10.279446 9.667430 10.508139 43 H 2.911876 4.308467 4.245221 5.306980 5.283367 44 H 9.651389 8.140596 10.355407 8.957880 10.039883 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339496 3.261684 0.000000 34 H 9.971818 2.607923 1.776995 0.000000 35 H 8.275518 3.056800 4.260245 4.741856 0.000000 36 H 10.002436 2.497680 4.720027 4.531784 1.773557 37 H 9.062090 2.474145 4.856487 4.875069 1.772128 38 H 8.709890 4.038313 2.607909 3.470406 3.481985 39 H 10.552862 4.316419 4.532599 4.583820 3.554031 40 H 13.930738 4.477545 6.132900 4.634450 6.440761 41 H 13.029241 5.793658 6.596468 6.109989 5.567811 42 H 11.780081 4.913394 3.572573 2.544424 6.844844 43 H 6.622374 5.148460 4.681873 5.396939 5.917527 44 H 11.017021 6.969710 4.771449 5.191000 7.127661 45 H 4.579728 6.834856 5.941148 7.096595 6.686566 46 H 4.594104 5.578112 4.441610 5.976206 3.856608 47 H 2.673828 8.949033 7.719900 9.129454 8.186939 48 H 2.673286 8.049709 6.655207 8.309901 6.110446 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816389 0.000000 39 H 3.172099 4.713901 2.411612 0.000000 40 H 4.945639 6.135926 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766486 2.496798 4.293170 42 H 6.431099 7.187106 4.525689 5.368884 4.686302 43 H 6.811410 5.584020 6.681902 8.357010 9.336763 44 H 7.267923 8.342359 3.680391 4.659988 7.120910 45 H 7.986567 6.708222 7.486691 9.330524 11.168731 46 H 5.554909 4.968792 4.350306 6.025494 9.475636 47 H 9.725733 8.515300 8.840204 10.770703 13.271302 48 H 7.866896 7.239217 6.419569 8.091040 11.901758 41 42 43 44 45 41 H 0.000000 42 H 6.245808 0.000000 43 H 10.485727 7.604728 0.000000 44 H 5.789349 4.165970 9.320094 0.000000 45 H 11.665525 9.218024 2.251052 10.132323 0.000000 46 H 8.494199 7.927901 4.779877 7.380710 4.288990 47 H 13.217106 11.093134 4.694033 11.287967 2.451715 48 H 10.537396 10.067967 6.327544 8.914977 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713020049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2440 678. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000682 -0.000003505 -0.000002536 2 9 0.000000508 -0.000002509 -0.000000536 3 9 -0.000000343 0.000001679 0.000000493 4 8 -0.000000345 0.000001665 0.000000631 5 7 0.000000128 -0.000001227 0.000003559 6 7 0.000000253 -0.000000190 -0.000001679 7 7 -0.000000249 0.000000468 0.000004097 8 7 0.000000293 -0.000001078 0.000006160 9 7 -0.000000550 0.000002530 -0.000000788 10 6 0.000000020 0.000000106 0.000000266 11 6 0.000000090 -0.000000373 -0.000001754 12 6 0.000000230 -0.000001499 0.000001585 13 6 -0.000000144 0.000000581 0.000000205 14 6 -0.000000139 0.000001168 -0.000003210 15 6 0.000000330 -0.000001381 -0.000001813 16 6 0.000000083 -0.000000871 0.000000181 17 6 -0.000000493 0.000002294 0.000000668 18 6 0.000000161 -0.000001436 -0.000002032 19 6 0.000000163 -0.000000440 0.000000053 20 6 -0.000000589 0.000002695 0.000000805 21 6 0.000000268 -0.000001882 0.000004702 22 6 0.000000746 -0.000003235 -0.000002336 23 6 -0.000000223 0.000001361 0.000000291 24 6 0.000000183 -0.000000578 -0.000001702 25 6 -0.000000413 0.000000465 0.000006155 26 6 0.000000347 -0.000001601 -0.000002094 27 6 -0.000000247 0.000001226 -0.000001123 28 6 0.000000158 -0.000000872 -0.000001627 29 6 -0.000000531 0.000002034 -0.000000935 30 6 -0.000000248 0.000001038 -0.000001289 31 6 -0.000000055 0.000001901 -0.000001145 32 1 0.000000341 -0.000001478 -0.000002262 33 1 0.000000280 -0.000001598 0.000001653 34 1 0.000000483 -0.000002800 0.000001201 35 1 -0.000000377 0.000002314 -0.000002758 36 1 -0.000000270 0.000001795 -0.000003105 37 1 -0.000000065 0.000000809 -0.000004571 38 1 -0.000000391 0.000001833 0.000002111 39 1 -0.000000646 0.000003338 0.000000969 40 1 0.000000297 -0.000001546 -0.000000267 41 1 -0.000000818 0.000004073 0.000001088 42 1 0.000000563 -0.000003285 0.000004261 43 1 0.000000907 -0.000004317 -0.000002602 44 1 -0.000000429 0.000001410 0.000007042 45 1 0.000000646 -0.000002997 -0.000002639 46 1 -0.000000335 0.000002014 -0.000000776 47 1 0.000000392 -0.000001580 -0.000002192 48 1 -0.000000651 0.000003482 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007042 RMS 0.000001922 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 0.000000074 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 1.00D-11 DEPred=-5.20D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00273 0.00333 0.00388 0.00554 Eigenvalues --- 0.00701 0.01013 0.01300 0.01506 0.01529 Eigenvalues --- 0.01838 0.01857 0.01988 0.02105 0.02125 Eigenvalues --- 0.02172 0.02177 0.02201 0.02210 0.02215 Eigenvalues --- 0.02229 0.02232 0.02237 0.02246 0.02268 Eigenvalues --- 0.02280 0.02303 0.02312 0.02328 0.02493 Eigenvalues --- 0.02530 0.02653 0.02961 0.03891 0.04073 Eigenvalues --- 0.04859 0.04971 0.05493 0.05579 0.05678 Eigenvalues --- 0.05732 0.05874 0.06667 0.06728 0.07179 Eigenvalues --- 0.07782 0.08204 0.08547 0.09362 0.12536 Eigenvalues --- 0.14635 0.15015 0.15479 0.15955 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16035 0.16074 0.16109 0.16622 0.17060 Eigenvalues --- 0.17991 0.18995 0.20245 0.21973 0.22255 Eigenvalues --- 0.22741 0.22874 0.23254 0.23834 0.24101 Eigenvalues --- 0.24183 0.24601 0.24807 0.24861 0.24998 Eigenvalues --- 0.25061 0.25672 0.25879 0.26490 0.27327 Eigenvalues --- 0.27874 0.28815 0.29458 0.30755 0.31621 Eigenvalues --- 0.31786 0.32633 0.33958 0.34573 0.34716 Eigenvalues --- 0.34767 0.34793 0.34984 0.35125 0.35254 Eigenvalues --- 0.35504 0.35514 0.35546 0.35573 0.35627 Eigenvalues --- 0.35698 0.35744 0.35763 0.36022 0.36188 Eigenvalues --- 0.36437 0.40465 0.42168 0.42389 0.42779 Eigenvalues --- 0.43353 0.44198 0.45459 0.46277 0.46459 Eigenvalues --- 0.46852 0.47088 0.47709 0.47837 0.48116 Eigenvalues --- 0.48781 0.49188 0.49492 0.50447 0.52124 Eigenvalues --- 0.52762 0.54080 0.55273 0.56637 0.61554 Eigenvalues --- 0.63782 0.66337 1.29687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.26446064D-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= 8.64868854D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 -0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 0.00000 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1.13917 D48 -3.09707 0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04884 0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15568 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 -0.00000 0.00000 0.00001 0.00001 1.12582 D55 -0.97758 -0.00000 0.00000 0.00001 0.00001 -0.97757 D56 -3.06613 -0.00000 0.00000 0.00001 0.00001 -3.06613 D57 -1.07461 0.00000 0.00000 0.00001 0.00001 -1.07460 D58 3.10518 0.00000 0.00000 0.00001 0.00001 3.10519 D59 1.01663 0.00000 0.00000 0.00001 0.00001 1.01663 D60 -3.11870 0.00000 0.00000 0.00001 0.00001 -3.11870 D61 1.06109 0.00000 0.00000 0.00001 0.00001 1.06109 D62 -1.02747 0.00000 0.00000 0.00001 0.00001 -1.02746 D63 1.94309 0.00000 0.00000 0.00002 0.00002 1.94311 D64 -1.22961 0.00000 0.00000 0.00002 0.00002 -1.22959 D65 -2.15645 0.00000 0.00000 0.00002 0.00002 -2.15644 D66 0.95402 0.00000 0.00000 0.00002 0.00002 0.95405 D67 -0.09505 0.00000 0.00000 0.00002 0.00002 -0.09504 D68 3.01542 0.00000 0.00000 0.00002 0.00002 3.01545 D69 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D70 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D71 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13901 -0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00001 0.00001 -3.13401 D87 3.13863 -0.00000 0.00000 -0.00001 -0.00001 3.13862 D88 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D89 -3.03547 -0.00000 0.00000 0.00007 0.00007 -3.03539 D90 0.10673 0.00000 0.00000 0.00007 0.00007 0.10680 D91 0.11093 0.00000 0.00000 0.00008 0.00008 0.11101 D92 -3.03006 0.00000 0.00000 0.00008 0.00008 -3.02998 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00001 0.00001 -3.13612 D102 0.01243 0.00000 0.00000 0.00001 0.00001 0.01244 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 0.00001 0.00001 -3.12975 D105 3.13724 -0.00000 0.00000 -0.00001 -0.00001 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 -0.00001 -0.00001 3.13200 D112 -0.00614 0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.517816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749999 -1.737094 2.564723 2 9 0 -3.544763 -1.107352 1.738467 3 9 0 -7.011361 -1.099612 -1.401374 4 8 0 -0.866050 0.263462 -1.274715 5 7 0 -2.120237 2.042326 0.700308 6 7 0 1.542520 -1.025610 0.240064 7 7 0 -1.828647 2.733606 -0.426365 8 7 0 -3.467538 3.764099 0.718041 9 7 0 8.636021 0.981209 -1.648079 10 6 0 -1.556167 -0.220572 -0.145415 11 6 0 -0.890708 -1.571322 0.260452 12 6 0 -1.423942 0.804097 1.004465 13 6 0 -3.034909 -0.459616 -0.480261 14 6 0 -0.808307 -2.532574 -0.929261 15 6 0 0.475826 -1.395631 0.874098 16 6 0 -3.959171 -0.888787 0.467929 17 6 0 -3.520983 -0.258252 -1.770967 18 6 0 2.648804 -0.981814 1.064795 19 6 0 -5.295038 -1.111707 0.193913 20 6 0 -4.854992 -0.468483 -2.098783 21 6 0 -3.099322 2.671326 1.364261 22 6 0 2.405612 -1.334686 2.360987 23 6 0 -5.718588 -0.891574 -1.105046 24 6 0 3.945430 -0.568352 0.497403 25 6 0 -2.664408 3.753301 -0.371685 26 6 0 5.125012 -0.624082 1.248530 27 6 0 4.006323 -0.107639 -0.821897 28 6 0 6.332191 -0.226193 0.702681 29 6 0 5.208907 0.291880 -1.378912 30 6 0 6.379038 0.235015 -0.616876 31 6 0 7.627749 0.647680 -1.187518 32 1 0 -1.534395 -2.011859 1.025318 33 1 0 -0.367336 1.031226 1.152831 34 1 0 -1.840846 0.414381 1.931280 35 1 0 -0.152132 -2.126633 -1.698686 36 1 0 -1.796706 -2.698746 -1.361687 37 1 0 -0.410338 -3.496131 -0.604042 38 1 0 -1.061909 1.216672 -1.354035 39 1 0 -2.822845 0.065026 -2.532465 40 1 0 -5.975416 -1.444144 0.967275 41 1 0 -5.224057 -0.310145 -3.104679 42 1 0 -3.501559 2.306792 2.298590 43 1 0 3.091880 -1.375287 3.193035 44 1 0 -2.689563 4.510772 -1.142113 45 1 0 5.107728 -0.987343 2.269376 46 1 0 3.094587 -0.066021 -1.404024 47 1 0 7.240168 -0.273804 1.292402 48 1 0 5.246035 0.649018 -2.401559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418626 0.000000 3 F 8.739280 4.677175 0.000000 4 O 4.621160 4.258392 6.295939 0.000000 5 N 5.098854 3.609366 6.181580 2.939058 0.000000 6 N 2.557018 5.303993 8.710262 3.123695 4.799984 7 N 5.965164 4.731228 6.519565 2.783505 1.353620 8 N 7.173630 4.977778 6.380148 4.795130 2.186329 9 N 9.344851 12.814144 15.787059 9.536452 11.060651 10 C 3.868216 2.879219 5.666505 1.409208 2.480752 11 C 2.833560 3.073077 6.359761 2.392442 3.842352 12 C 3.690267 2.947928 6.374278 2.407943 1.452773 13 C 5.022888 2.366911 4.131611 2.420320 2.913775 14 C 3.907561 4.078753 6.383897 2.817887 5.030543 15 C 1.746420 4.122545 7.830924 3.028303 4.311531 16 C 5.224217 1.354168 3.585332 3.732543 3.468011 17 C 6.263104 3.610770 3.609324 2.750840 3.655400 18 C 2.534895 6.231362 9.970689 4.402070 5.658801 19 C 6.523367 2.334337 2.343256 4.864555 4.503745 20 C 7.400918 4.104795 2.352579 4.138416 4.649512 21 C 5.974324 3.823200 6.096947 4.213016 1.339807 22 C 1.715954 5.987168 10.143471 5.145501 5.886032 23 C 7.484967 3.585755 1.342516 4.990994 4.981486 24 C 3.981275 7.611423 11.132783 5.194483 6.606748 25 C 7.101064 5.371566 6.595986 4.028465 2.091107 26 C 4.702330 8.697045 12.431398 6.561046 7.739762 27 C 4.972723 8.035783 11.077417 4.907421 6.668898 28 C 6.075433 9.970131 13.536627 7.480944 8.751555 29 C 6.288947 9.396949 12.299256 6.075918 7.816878 30 C 6.760020 10.287440 13.479594 7.274948 8.788574 31 C 8.189622 11.681890 14.744568 8.502932 10.026573 32 H 2.768342 2.316958 6.059553 3.303622 4.109167 33 H 3.302343 3.874600 7.430174 2.594447 2.073587 34 H 3.426743 2.292637 6.335060 3.354312 2.059989 35 H 4.375185 4.935879 6.942059 2.530215 5.197003 36 H 4.777780 3.898615 5.454487 3.106181 5.180180 37 H 3.805478 4.584564 7.067711 3.846039 5.941345 38 H 5.231101 4.596653 6.384621 0.976351 2.453995 39 H 6.480292 4.487371 4.492150 2.334600 3.854114 40 H 6.918732 2.572205 2.608138 5.835071 5.204723 41 H 8.358687 5.187642 2.592095 4.761304 5.444791 42 H 5.873634 3.460055 6.132865 4.887700 2.128966 43 H 2.451548 6.799455 11.102255 6.189629 6.712670 44 H 8.037851 6.371219 7.086717 4.624113 3.132391 45 H 4.431610 8.669595 12.663306 7.057699 7.992768 46 H 4.903115 7.418935 10.158666 3.976422 6.005642 47 H 6.773649 10.826288 14.527369 8.519948 9.660860 48 H 7.111388 9.874350 12.421828 6.227039 8.113252 6 7 8 9 10 6 N 0.000000 7 N 5.093191 0.000000 8 N 6.947694 2.248898 0.000000 9 N 7.609873 10.680485 12.642750 0.000000 10 C 3.224677 2.979991 4.502943 10.372222 0.000000 11 C 2.493755 4.459132 5.942740 10.045720 1.559517 12 C 3.568197 2.435994 3.608315 10.405298 1.545850 13 C 4.668198 3.413890 4.411674 11.817377 1.534907 14 C 3.027317 5.387639 7.030875 10.102411 2.553246 15 C 1.294894 4.904325 6.495944 8.865638 2.559134 16 C 5.508107 4.296583 4.685468 12.907875 2.568487 17 C 5.502012 3.690958 4.730468 12.220643 2.550361 18 C 1.380567 6.006286 7.749423 6.860023 4.441383 19 C 6.838256 5.214120 5.233350 14.207310 3.858552 20 C 6.834380 4.712656 5.270131 13.576163 3.841790 21 C 6.039690 2.196551 1.321868 12.233110 3.608812 22 C 2.310579 6.499945 7.949262 7.762344 4.818610 23 C 7.385863 5.360427 5.483263 14.486443 4.323989 24 C 2.459530 6.715373 8.588999 5.385711 5.549931 25 C 6.396129 1.319570 1.353749 11.705272 4.131714 26 C 3.743325 7.901438 9.662788 4.826437 6.836963 27 C 2.835624 6.502000 8.556890 4.827242 5.604613 28 C 4.877913 8.754109 10.580990 3.505928 7.933819 29 C 4.218917 7.509763 9.577798 3.506100 6.895677 30 C 5.071039 8.581687 10.544738 2.591169 7.962244 31 C 6.470541 9.713592 11.681122 1.157572 9.283542 32 H 3.325164 4.971258 6.098619 10.933566 2.140047 33 H 2.951485 2.743609 4.155585 9.429107 2.160037 34 H 4.047339 3.307181 3.916464 11.085930 2.190176 35 H 2.800508 5.296360 7.178664 9.321635 2.831438 36 H 4.063916 5.512377 6.991803 11.066431 2.771015 37 H 3.260313 6.391619 7.987822 10.147571 3.500364 38 H 3.788407 1.936375 4.070618 9.705244 1.941835 39 H 5.285150 3.541949 4.966342 11.529404 2.717360 40 H 7.564612 6.049092 5.785963 15.040496 4.718576 41 H 7.581936 5.288345 5.856450 13.996108 4.713669 42 H 6.386326 3.225862 2.150125 12.831766 4.018118 43 H 3.353033 7.361702 8.692805 7.728323 5.838062 44 H 7.104397 2.100426 2.150102 11.873613 4.966247 45 H 4.102473 8.320203 9.925625 5.627655 7.129282 46 H 2.456165 5.747345 7.888882 5.644798 4.820529 47 H 5.842587 9.707837 11.458164 3.488538 8.913230 48 H 4.847533 7.635314 9.765346 3.488566 7.219164 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905339 3.075144 0.000000 15 C 1.508258 2.909453 3.877586 2.488723 0.000000 16 C 3.150296 3.095337 1.391945 3.818654 4.482305 17 C 3.573397 3.637195 1.393821 3.638629 4.925899 18 C 3.677313 4.447513 5.913077 4.281674 2.220235 19 C 4.428747 4.394620 2.447022 4.838506 5.817744 20 C 4.743184 4.798095 2.435651 4.690833 6.173755 21 C 4.908812 2.534344 3.634448 6.131034 5.437103 22 C 3.915861 4.591299 6.199815 4.752889 2.436930 23 C 5.063109 5.076349 2.789100 5.180216 6.522412 24 C 4.944727 5.565149 7.049311 5.337748 3.586703 25 C 5.647763 3.482866 4.230572 6.577859 6.158291 26 C 6.169477 6.707314 8.342666 6.602226 4.727623 27 C 5.224439 5.801262 7.058297 5.391892 4.123074 28 C 7.360381 7.830081 9.444384 7.679150 5.974444 29 C 6.585161 7.066650 8.326634 6.662327 5.506887 30 C 7.542000 7.989937 9.440528 7.708117 6.303168 31 C 8.921026 9.314632 10.743304 9.019299 7.718509 32 H 1.092440 2.818198 2.632065 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150931 2.584231 34 H 2.763593 1.088427 2.829345 4.234782 3.124220 35 H 2.166123 4.184938 3.545971 1.089664 2.747346 36 H 2.173305 4.243529 2.706245 1.091575 3.444016 37 H 2.164022 4.701770 4.015484 1.092057 2.717035 38 H 3.226266 2.421531 2.732426 3.781745 3.762092 39 H 3.769772 3.874665 2.128794 3.657342 4.961796 40 H 5.135175 5.076601 3.422168 5.610752 6.452097 41 H 5.629617 5.706792 3.420859 5.400970 7.035454 42 H 5.100031 2.872167 3.948770 6.410311 5.617536 43 H 4.949695 5.471033 7.202021 5.791727 3.495944 44 H 6.495763 4.466435 5.026139 7.293364 6.997885 45 H 6.352798 6.889990 8.610548 6.900616 4.854690 46 H 4.573728 5.193749 6.211198 4.641322 3.716936 47 H 8.298170 8.735650 10.428522 8.649612 6.869483 48 H 7.048108 7.490904 8.572893 6.996088 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635528 6.828716 0.000000 19 C 1.381782 2.781440 7.992493 0.000000 20 C 2.750847 1.389691 8.159577 2.421535 0.000000 21 C 3.770564 4.311598 6.817336 4.527938 4.993341 22 C 6.655295 7.304539 1.365202 8.002871 8.564825 23 C 2.360044 2.382019 8.644629 1.383888 1.382865 24 C 7.911148 7.809545 1.474491 9.261404 9.175924 25 C 4.891865 4.334083 7.260511 5.559535 5.060137 26 C 9.121501 9.165393 2.508652 10.484629 10.527545 27 C 8.106969 7.588397 2.483274 9.410385 8.960109 28 C 10.315341 10.158986 3.777489 11.671994 11.535162 29 C 9.426476 8.755989 3.761400 10.713389 10.118223 30 C 10.455539 9.979261 4.268880 11.779436 11.353167 31 C 11.804996 11.200685 5.702461 13.114962 12.565630 32 H 2.729746 3.852386 4.308329 3.955243 4.813355 33 H 4.129989 4.489636 3.627283 5.458382 5.741182 34 H 2.885645 4.120914 4.780911 4.156782 5.109397 35 H 4.551926 3.852951 4.097887 5.573284 5.002643 36 H 3.361503 3.016066 5.347731 4.144504 3.856229 37 H 4.532282 4.639147 4.297110 5.493860 5.581743 38 H 4.018288 2.897633 4.945046 5.073152 4.216856 39 H 3.347142 1.082491 6.631372 3.863881 2.145305 40 H 2.150119 3.863748 8.637154 1.082366 3.407048 41 H 3.833835 2.163779 8.934069 3.395327 1.083100 42 H 3.711125 4.810521 7.082665 4.396859 5.373157 43 H 7.574972 8.343803 2.209195 8.910926 9.590538 44 H 5.775758 4.881630 7.971017 6.339222 5.513373 45 H 9.244651 9.555658 2.738130 10.608514 10.890630 46 H 7.344158 6.628527 2.670667 8.604225 7.990024 47 H 11.246473 11.188693 4.651205 12.611113 12.563079 48 H 9.763945 8.836368 4.628265 10.997766 10.167164 21 22 23 24 25 21 C 0.000000 22 C 6.880836 0.000000 23 C 5.064809 8.843776 0.000000 24 C 7.802274 2.535992 9.801304 0.000000 25 C 2.091251 7.685065 5.607201 7.944933 0.000000 26 C 8.860744 3.022856 11.099304 1.399540 9.080840 27 C 7.936759 3.768113 9.760565 1.398756 7.720636 28 C 9.888718 4.404175 12.203765 2.419884 9.895930 29 C 9.067163 4.948841 10.994805 2.420110 8.659390 30 C 9.984980 5.207662 12.159773 2.794542 9.706821 31 C 11.210565 6.617581 13.435059 4.228140 10.781417 32 H 4.949354 4.215001 4.827107 5.691299 6.038677 33 H 3.193490 3.840107 6.118093 4.646309 3.874324 34 H 2.645576 4.612623 5.095261 6.041751 4.138876 35 H 6.409992 4.863145 5.732645 4.903168 6.530398 36 H 6.161597 5.777408 4.325841 6.400541 6.584978 37 H 7.010162 4.625237 5.933990 5.362629 7.595333 38 H 3.695430 5.686346 5.117749 5.629172 3.157135 39 H 4.696138 7.296700 3.367186 7.442501 4.277551 40 H 5.036527 8.496825 2.160048 9.970505 6.306269 41 H 5.777118 9.441136 2.140363 9.855007 5.525636 42 H 1.080579 6.939663 5.170058 8.183420 3.150172 43 H 7.619087 1.079313 9.814878 2.940430 8.493792 44 H 3.135821 8.508931 6.193683 8.515201 1.080719 45 H 9.031100 2.725889 11.340416 2.160180 9.479189 46 H 7.315804 4.032307 8.856805 2.142823 6.987058 47 H 10.751001 5.063623 13.193133 3.402070 10.820693 48 H 9.376359 5.889392 11.147974 3.402579 8.736823 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143111 8.073157 7.520615 8.388544 33 H 5.737168 4.932085 6.831354 6.168537 7.019928 34 H 7.075855 6.483971 8.289651 7.789185 8.607657 35 H 6.228321 4.705087 7.171100 5.890009 7.028789 36 H 7.682945 6.378115 8.743803 7.617267 8.718055 37 H 6.505443 5.571017 7.606689 6.820951 7.747080 38 H 6.959865 5.265354 7.809267 6.338691 7.541535 39 H 8.828320 7.042258 9.714199 8.117339 9.400693 40 H 11.134231 10.228514 12.370553 11.558869 12.568279 41 H 11.231750 9.510627 12.167576 10.591858 11.879317 42 H 9.171171 8.481463 10.279376 9.667270 10.508016 43 H 2.911878 4.308459 4.245220 5.306972 5.283361 44 H 9.651398 8.140464 10.355392 8.957732 10.039796 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339408 3.261694 0.000000 34 H 9.971741 2.607934 1.776995 0.000000 35 H 8.275545 3.056799 4.260227 4.741853 0.000000 36 H 10.002462 2.497682 4.720020 4.531793 1.773557 37 H 9.062144 2.474142 4.856481 4.875071 1.772129 38 H 8.709859 4.038314 2.607911 3.470405 3.481978 39 H 10.552880 4.316408 4.532601 4.583819 3.554050 40 H 13.930719 4.477537 6.132898 4.634446 6.440790 41 H 13.029269 5.793644 6.596469 6.109987 5.567843 42 H 11.779945 4.913420 3.572560 2.544426 6.844862 43 H 6.622367 5.148460 4.681871 5.396918 5.917522 44 H 11.016917 6.969712 4.771451 5.191001 7.127656 45 H 4.579729 6.834845 5.941180 7.096606 6.686526 46 H 4.594104 5.578123 4.441438 5.976081 3.856700 47 H 2.673828 8.949029 7.719891 9.129435 8.186921 48 H 2.673286 8.049719 6.655051 8.309779 6.110522 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983777 4.816383 0.000000 39 H 3.172085 4.713899 2.411613 0.000000 40 H 4.945676 6.135941 6.050700 4.946158 0.000000 41 H 4.526607 6.290912 4.766487 2.496798 4.293169 42 H 6.431140 7.187129 4.525696 5.368916 4.686351 43 H 6.811410 5.584022 6.681921 8.357023 9.336734 44 H 7.267913 8.342354 3.680389 4.659989 7.120911 45 H 7.986534 6.708174 7.486736 9.330549 11.168716 46 H 5.554978 4.968916 4.350203 6.025493 9.475613 47 H 9.725720 8.515288 8.840229 10.770731 13.271287 48 H 7.866960 7.239329 6.419478 8.091045 11.901736 41 42 43 44 45 41 H 0.000000 42 H 6.245852 0.000000 43 H 10.485730 7.604682 0.000000 44 H 5.789349 4.165970 9.320102 0.000000 45 H 11.665541 9.218026 2.251064 10.132387 0.000000 46 H 8.494214 7.927720 4.779868 7.380517 4.288990 47 H 13.217131 11.093088 4.694035 11.287985 2.451717 48 H 10.537419 10.067771 6.327534 8.914766 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7725238559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1408. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2414 908. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000724 -0.000003587 -0.000002360 2 9 0.000000460 -0.000002577 -0.000000342 3 9 -0.000000242 0.000001691 0.000000486 4 8 -0.000000305 0.000001687 0.000000793 5 7 0.000000236 -0.000000986 0.000003390 6 7 -0.000000182 -0.000000343 -0.000001562 7 7 -0.000000246 0.000000547 0.000004577 8 7 0.000000077 -0.000001272 0.000006280 9 7 -0.000000550 0.000002478 -0.000000839 10 6 -0.000000025 0.000000236 0.000000142 11 6 0.000000246 -0.000000558 -0.000001810 12 6 0.000000316 -0.000001361 0.000001660 13 6 -0.000000104 0.000000457 0.000000327 14 6 -0.000000191 0.000001216 -0.000003140 15 6 0.000000366 -0.000001072 -0.000002129 16 6 0.000000178 -0.000000743 -0.000000215 17 6 -0.000000511 0.000002284 0.000000638 18 6 0.000000511 -0.000001426 -0.000001822 19 6 0.000000044 -0.000000482 -0.000000025 20 6 -0.000000450 0.000002705 0.000000775 21 6 0.000000102 -0.000001931 0.000004545 22 6 0.000000623 -0.000003171 -0.000002469 23 6 -0.000000406 0.000001263 0.000000485 24 6 0.000000162 -0.000000607 -0.000001672 25 6 -0.000000105 0.000000346 0.000005928 26 6 0.000000370 -0.000001516 -0.000002177 27 6 -0.000000141 0.000001256 -0.000001217 28 6 0.000000107 -0.000000791 -0.000001990 29 6 -0.000000339 0.000001999 -0.000000752 30 6 -0.000000166 0.000001033 -0.000001313 31 6 -0.000000317 0.000001855 -0.000000951 32 1 0.000000376 -0.000001482 -0.000002182 33 1 0.000000315 -0.000001681 0.000001618 34 1 0.000000494 -0.000002685 0.000001146 35 1 -0.000000392 0.000002308 -0.000002752 36 1 -0.000000293 0.000001783 -0.000003131 37 1 -0.000000048 0.000000768 -0.000004594 38 1 -0.000000466 0.000001788 0.000002041 39 1 -0.000000665 0.000003405 0.000000980 40 1 0.000000315 -0.000001555 -0.000000261 41 1 -0.000000824 0.000004075 0.000001084 42 1 0.000000519 -0.000003322 0.000004232 43 1 0.000000916 -0.000004358 -0.000002593 44 1 -0.000000466 0.000001483 0.000007074 45 1 0.000000656 -0.000003001 -0.000002531 46 1 -0.000000378 0.000001997 -0.000000797 47 1 0.000000358 -0.000001587 -0.000002171 48 1 -0.000000656 0.000003436 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007074 RMS 0.000001921 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 0.000000055 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= -5.91D-12 DEPred=-4.52D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00261 0.00283 0.00362 0.00547 Eigenvalues --- 0.00713 0.01014 0.01307 0.01509 0.01532 Eigenvalues --- 0.01831 0.01843 0.01986 0.02103 0.02122 Eigenvalues --- 0.02172 0.02177 0.02197 0.02210 0.02215 Eigenvalues --- 0.02228 0.02234 0.02239 0.02249 0.02268 Eigenvalues --- 0.02279 0.02304 0.02312 0.02327 0.02492 Eigenvalues --- 0.02530 0.02641 0.02967 0.03892 0.04076 Eigenvalues --- 0.04921 0.04966 0.05497 0.05590 0.05682 Eigenvalues --- 0.05754 0.05874 0.06721 0.06733 0.07186 Eigenvalues --- 0.07755 0.08225 0.08550 0.09360 0.12661 Eigenvalues --- 0.14671 0.15339 0.15461 0.15959 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16032 0.16074 0.16100 0.16622 0.17119 Eigenvalues --- 0.17956 0.19045 0.20306 0.21986 0.22153 Eigenvalues --- 0.22758 0.22885 0.23232 0.23833 0.24081 Eigenvalues --- 0.24186 0.24603 0.24802 0.24883 0.25029 Eigenvalues --- 0.25087 0.25655 0.25845 0.26502 0.27429 Eigenvalues --- 0.28027 0.28815 0.29456 0.30700 0.31621 Eigenvalues --- 0.31944 0.32689 0.33922 0.34573 0.34711 Eigenvalues --- 0.34767 0.34795 0.34976 0.35122 0.35294 Eigenvalues --- 0.35513 0.35529 0.35546 0.35598 0.35627 Eigenvalues --- 0.35702 0.35746 0.35774 0.36035 0.36197 Eigenvalues --- 0.36408 0.40483 0.42200 0.42611 0.42849 Eigenvalues --- 0.43346 0.44023 0.45434 0.46310 0.46503 Eigenvalues --- 0.46823 0.47093 0.47708 0.47927 0.48136 Eigenvalues --- 0.48818 0.49192 0.49500 0.50482 0.52214 Eigenvalues --- 0.52773 0.54093 0.55438 0.56673 0.61490 Eigenvalues --- 0.63778 0.66271 1.29958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.83350458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62538 0.37462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 -0.00000 0.00000 -0.00000 1.79642 A8 1.79433 0.00000 -0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 -0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 -0.00000 0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 0.00000 2.16108 A42 2.13099 0.00000 -0.00000 0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 0.00000 2.12601 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 -0.00000 -0.00000 -0.00000 1.92773 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0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.582927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750003 -1.737085 2.564726 2 9 0 -3.544771 -1.107361 1.738461 3 9 0 -7.011351 -1.099618 -1.401399 4 8 0 -0.866047 0.263479 -1.274701 5 7 0 -2.120251 2.042327 0.700326 6 7 0 1.542522 -1.025603 0.240065 7 7 0 -1.828653 2.733618 -0.426339 8 7 0 -3.467566 3.764089 0.718055 9 7 0 8.636029 0.981176 -1.648101 10 6 0 -1.556168 -0.220563 -0.145407 11 6 0 -0.890705 -1.571314 0.260456 12 6 0 -1.423951 0.804100 1.004479 13 6 0 -3.034907 -0.459612 -0.480262 14 6 0 -0.808304 -2.532563 -0.929260 15 6 0 0.475829 -1.395622 0.874101 16 6 0 -3.959172 -0.888791 0.467922 17 6 0 -3.520975 -0.258242 -1.770969 18 6 0 2.648808 -0.981809 1.064795 19 6 0 -5.295037 -1.111715 0.193897 20 6 0 -4.854982 -0.468477 -2.098793 21 6 0 -3.099349 2.671314 1.364271 22 6 0 2.405617 -1.334680 2.360988 23 6 0 -5.718581 -0.891577 -1.105063 24 6 0 3.945435 -0.568352 0.497400 25 6 0 -2.664423 3.753306 -0.371661 26 6 0 5.125012 -0.624050 1.248536 27 6 0 4.006333 -0.107678 -0.821914 28 6 0 6.332191 -0.226169 0.702683 29 6 0 5.208918 0.291832 -1.378933 30 6 0 6.379044 0.234998 -0.616888 31 6 0 7.627756 0.647655 -1.187535 32 1 0 -1.534390 -2.011853 1.025322 33 1 0 -0.367347 1.031232 1.152851 34 1 0 -1.840858 0.414378 1.931290 35 1 0 -0.152131 -2.126618 -1.698685 36 1 0 -1.796703 -2.698736 -1.361684 37 1 0 -0.410332 -3.496119 -0.604043 38 1 0 -1.061909 1.216688 -1.354018 39 1 0 -2.822834 0.065043 -2.532462 40 1 0 -5.975417 -1.444158 0.967254 41 1 0 -5.224042 -0.310135 -3.104690 42 1 0 -3.501595 2.306768 2.298592 43 1 0 3.091886 -1.375286 3.193034 44 1 0 -2.689575 4.510783 -1.142083 45 1 0 5.107725 -0.987278 2.269394 46 1 0 3.094601 -0.066085 -1.404047 47 1 0 7.240166 -0.273756 1.292411 48 1 0 5.246049 0.648940 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418637 0.000000 3 F 8.739287 4.677174 0.000000 4 O 4.621156 4.258392 6.295939 0.000000 5 N 5.098853 3.609365 6.181580 2.939057 0.000000 6 N 2.557018 5.304001 8.710260 3.123693 4.799994 7 N 5.965160 4.731230 6.519571 2.783508 1.353620 8 N 7.173632 4.977771 6.380136 4.795127 2.186329 9 N 9.344852 12.814159 15.787053 9.536454 11.060682 10 C 3.868215 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073079 6.359762 2.392443 3.842352 12 C 3.690267 2.947929 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420319 2.913774 14 C 3.907562 4.078748 6.383889 2.817891 5.030544 15 C 1.746420 4.122552 7.830925 3.028299 4.311534 16 C 5.224225 1.354168 3.585332 3.732543 3.468010 17 C 6.263105 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231373 9.970691 4.402067 5.658812 19 C 6.523376 2.334337 2.343256 4.864555 4.503745 20 C 7.400921 4.104795 2.352578 4.138416 4.649511 21 C 5.974328 3.823192 6.096935 4.213013 1.339807 22 C 1.715954 5.987181 10.143476 5.145496 5.886039 23 C 7.484973 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611435 11.132782 5.194482 6.606766 25 C 7.101062 5.371565 6.595985 4.028466 2.091107 26 C 4.702330 8.697055 12.431398 6.561039 7.739764 27 C 4.972724 8.035799 11.077415 4.907430 6.668941 28 C 6.075434 9.970141 13.536625 7.480939 8.751563 29 C 6.288948 9.396965 12.299253 6.075925 7.816921 30 C 6.760021 10.287454 13.479590 7.274949 8.788601 31 C 8.189623 11.681904 14.744563 8.502933 10.026602 32 H 2.768342 2.316960 6.059559 3.303623 4.109165 33 H 3.302340 3.874602 7.430175 2.594447 2.073587 34 H 3.426747 2.292639 6.335062 3.354312 2.059989 35 H 4.375186 4.935875 6.942047 2.530218 5.197004 36 H 4.777780 3.898605 5.454477 3.106188 5.180179 37 H 3.805480 4.584561 7.067705 3.846041 5.941346 38 H 5.231096 4.596654 6.384620 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334599 3.854113 40 H 6.918743 2.572204 2.608139 5.835071 5.204723 41 H 8.358689 5.187642 2.592095 4.761303 5.444790 42 H 5.873642 3.460042 6.132845 4.887695 2.128966 43 H 2.451548 6.799470 11.102262 6.189624 6.712678 44 H 8.037848 6.371219 7.086719 4.624115 3.132391 45 H 4.431611 8.669602 12.663307 7.057688 7.992754 46 H 4.903115 7.418953 10.158664 3.976440 6.005702 47 H 6.773649 10.826297 14.527367 8.519940 9.660859 48 H 7.111389 9.874368 12.421824 6.227053 8.113309 6 7 8 9 10 6 N 0.000000 7 N 5.093198 0.000000 8 N 6.947705 2.248898 0.000000 9 N 7.609873 10.680511 12.642796 0.000000 10 C 3.224679 2.979994 4.502939 10.372229 0.000000 11 C 2.493755 4.459134 5.942737 10.045718 1.559517 12 C 3.568207 2.435994 3.608315 10.405322 1.545850 13 C 4.668198 3.413894 4.411666 11.817379 1.534907 14 C 3.027315 5.387644 7.030870 10.102401 2.553246 15 C 1.294894 4.904326 6.495947 8.865637 2.559135 16 C 5.508110 4.296587 4.685459 12.907882 2.568488 17 C 5.502009 3.690964 4.730458 12.220638 2.550360 18 C 1.380567 6.006292 7.749439 6.860023 4.441386 19 C 6.838258 5.214125 5.233340 14.207313 3.858552 20 C 6.834377 4.712662 5.270120 13.576155 3.841790 21 C 6.039702 2.196551 1.321868 12.233153 3.608807 22 C 2.310578 6.499945 7.949274 7.762345 4.818611 23 C 7.385862 5.360434 5.483251 14.486439 4.323990 24 C 2.459530 6.715385 8.589023 5.385711 5.549936 25 C 6.396137 1.319570 1.353749 11.705307 4.131714 26 C 3.743326 7.901431 9.662793 4.826437 6.836962 27 C 2.835622 6.502039 8.556942 4.827242 5.604625 28 C 4.877913 8.754109 10.581004 3.505928 7.933820 29 C 4.218915 7.509804 9.577855 3.506099 6.895688 30 C 5.071038 8.581708 10.544775 2.591169 7.962250 31 C 6.470541 9.713616 11.681164 1.157571 9.283549 32 H 3.325163 4.971259 6.098614 10.933565 2.140047 33 H 2.951499 2.743606 4.155588 9.429136 2.160037 34 H 4.047350 3.307180 3.916463 11.085957 2.190176 35 H 2.800506 5.296366 7.178661 9.321625 2.831437 36 H 4.063915 5.512384 6.991796 11.066421 2.771016 37 H 3.260308 6.391623 7.987818 10.147554 3.500365 38 H 3.788408 1.936378 4.070616 9.705254 1.941835 39 H 5.285145 3.541955 4.966334 11.529394 2.717360 40 H 7.564616 6.049097 5.785953 15.040501 4.718577 41 H 7.581931 5.288352 5.856440 13.996095 4.713669 42 H 6.386341 3.225862 2.150125 12.831815 4.018112 43 H 3.353033 7.361703 8.692820 7.728325 5.838063 44 H 7.104404 2.100426 2.150102 11.873646 4.966248 45 H 4.102477 8.320179 9.925611 5.627655 7.129276 46 H 2.456161 5.747406 7.888953 5.644798 4.820548 47 H 5.842589 9.707826 11.458167 3.488538 8.913228 48 H 4.847530 7.635373 9.765420 3.488565 7.219180 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075140 0.000000 15 C 1.508258 2.909457 3.877587 2.488723 0.000000 16 C 3.150297 3.095338 1.391945 3.818648 4.482309 17 C 3.573397 3.637195 1.393821 3.638625 4.925898 18 C 3.677313 4.447525 5.913079 4.281672 2.220235 19 C 4.428747 4.394621 2.447022 4.838499 5.817747 20 C 4.743184 4.798095 2.435651 4.690827 6.173754 21 C 4.908809 2.534344 3.634439 6.131028 5.437107 22 C 3.915861 4.591306 6.199818 4.752888 2.436930 23 C 5.063109 5.076350 2.789100 5.180209 6.522413 24 C 4.944727 5.565165 7.049313 5.337744 3.586704 25 C 5.647763 3.482866 4.230571 6.577860 6.158293 26 C 6.169479 6.707317 8.342665 6.602231 4.727624 27 C 5.224437 5.801297 7.058303 5.391875 4.123072 28 C 7.360382 7.830088 9.444384 7.679151 5.974444 29 C 6.585159 7.066684 8.326640 6.662310 5.506886 30 C 7.542000 7.989959 9.440531 7.708109 6.303168 31 C 8.921025 9.314655 10.743307 9.019290 7.718509 32 H 1.092440 2.818195 2.632069 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150935 2.584234 34 H 2.763593 1.088427 2.829345 4.234781 3.124226 35 H 2.166123 4.184941 3.545964 1.089664 2.747347 36 H 2.173305 4.243528 2.706240 1.091575 3.444016 37 H 2.164022 4.701771 4.015482 1.092057 2.717035 38 H 3.226266 2.421531 2.732426 3.781748 3.762089 39 H 3.769772 3.874665 2.128794 3.657341 4.961793 40 H 5.135176 5.076602 3.422168 5.610745 6.452102 41 H 5.629617 5.706792 3.420859 5.400965 7.035452 42 H 5.100026 2.872167 3.948757 6.410302 5.617541 43 H 4.949695 5.471041 7.202025 5.791725 3.495944 44 H 6.495764 4.466434 5.026140 7.293366 6.997886 45 H 6.352802 6.889981 8.610545 6.900630 4.854693 46 H 4.573724 5.193797 6.211208 4.641293 3.716933 47 H 8.298171 8.735651 10.428520 8.649618 6.869484 48 H 7.048105 7.490947 8.572901 6.996064 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635534 6.828714 0.000000 19 C 1.381782 2.781440 7.992498 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770554 4.311588 6.817353 4.527927 4.993330 22 C 6.655303 7.304538 1.365202 8.002879 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911154 7.809542 1.474491 9.261408 9.175921 25 C 4.891864 4.334082 7.260520 5.559534 5.060137 26 C 9.121505 9.165387 2.508653 10.484633 10.527540 27 C 8.106978 7.588396 2.483274 9.410391 8.960106 28 C 10.315345 10.158980 3.777490 11.671997 11.535156 29 C 9.426485 8.755987 3.761400 10.713394 10.118218 30 C 10.455546 9.979257 4.268880 11.779439 11.353161 31 C 11.805003 11.200681 5.702461 13.114965 12.565623 32 H 2.729749 3.852390 4.308329 3.955248 4.813360 33 H 4.129990 4.489636 3.627296 5.458383 5.741182 34 H 2.885646 4.120914 4.780926 4.156784 5.109398 35 H 4.551919 3.852943 4.097886 5.573274 5.002632 36 H 3.361493 3.016064 5.347730 4.144493 3.856223 37 H 4.532278 4.639145 4.297105 5.493855 5.581739 38 H 4.018288 2.897632 4.945045 5.073152 4.216855 39 H 3.347142 1.082491 6.631367 3.863881 2.145305 40 H 2.150119 3.863748 8.637161 1.082366 3.407048 41 H 3.833835 2.163779 8.934065 3.395327 1.083100 42 H 3.711108 4.810507 7.082687 4.396840 5.373140 43 H 7.574981 8.343803 2.209195 8.910936 9.590540 44 H 5.775759 4.881632 7.971023 6.339224 5.513375 45 H 9.244654 9.555652 2.738131 10.608517 10.890626 46 H 7.344169 6.628529 2.670667 8.604231 7.990022 47 H 11.246476 11.188686 4.651205 12.611115 12.563072 48 H 9.763955 8.836367 4.628265 10.997771 10.167160 21 22 23 24 25 21 C 0.000000 22 C 6.880849 0.000000 23 C 5.064797 8.843780 0.000000 24 C 7.802300 2.535992 9.801304 0.000000 25 C 2.091251 7.685069 5.607200 7.944949 0.000000 26 C 8.860753 3.022855 11.099303 1.399540 9.080837 27 C 7.936809 3.768115 9.760565 1.398756 7.720682 28 C 9.888735 4.404175 12.203763 2.419884 9.895934 29 C 9.067216 4.948843 10.994804 2.420110 8.659440 30 C 9.985017 5.207664 12.159771 2.794542 9.706850 31 C 11.210606 6.617582 13.435057 4.228140 10.781450 32 H 4.949347 4.215000 4.827112 5.691299 6.038676 33 H 3.193494 3.840113 6.118094 4.646329 3.874324 34 H 2.645576 4.612634 5.095263 6.041769 4.138875 35 H 6.409988 4.863145 5.732634 4.903165 6.530400 36 H 6.161587 5.777407 4.325831 6.400537 6.584978 37 H 7.010157 4.625234 5.933985 5.362620 7.595334 38 H 3.695428 5.686342 5.117749 5.629175 3.157136 39 H 4.696129 7.296696 3.367186 7.442494 4.277550 40 H 5.036516 8.496836 2.160048 9.970512 6.306268 41 H 5.777107 9.441135 2.140363 9.855000 5.525636 42 H 1.080579 6.939683 5.170039 8.183450 3.150172 43 H 7.619104 1.079313 9.814885 2.940431 8.493799 44 H 3.135821 8.508933 6.193685 8.515214 1.080719 45 H 9.031091 2.725888 11.340416 2.160181 9.479167 46 H 7.315870 4.032309 8.856806 2.142823 6.987126 47 H 10.751008 5.063623 13.193131 3.402070 10.820686 48 H 9.376427 5.889394 11.147973 3.402579 8.736892 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520613 8.388542 33 H 5.737171 4.932129 6.831364 6.168579 7.019955 34 H 7.075863 6.484005 8.289663 7.789219 8.607681 35 H 6.228327 4.705068 7.171102 5.889990 7.028781 36 H 7.682950 6.378100 8.743805 7.617251 8.718048 37 H 6.505449 5.570990 7.606689 6.820923 7.747066 38 H 6.959857 5.265374 7.809263 6.338711 7.541543 39 H 8.828310 7.042254 9.714189 8.117334 9.400685 40 H 11.134237 10.228521 12.370559 11.558876 12.568285 41 H 11.231743 9.510619 12.167566 10.591848 11.879307 42 H 9.171187 8.481515 10.279400 9.667326 10.508058 43 H 2.911877 4.308463 4.245220 5.306975 5.283364 44 H 9.651391 8.140509 10.355393 8.957781 10.039822 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339437 3.261690 0.000000 34 H 9.971766 2.607930 1.776995 0.000000 35 H 8.275536 3.056800 4.260233 4.741854 0.000000 36 H 10.002453 2.497682 4.720022 4.531789 1.773557 37 H 9.062128 2.474143 4.856483 4.875070 1.772128 38 H 8.709868 4.038314 2.607911 3.470405 3.481981 39 H 10.552871 4.316412 4.532600 4.583819 3.554043 40 H 13.930726 4.477541 6.132899 4.634448 6.440780 41 H 13.029257 5.793649 6.596469 6.109988 5.567831 42 H 11.779991 4.913411 3.572566 2.544425 6.844855 43 H 6.622370 5.148459 4.681877 5.396930 5.917521 44 H 11.016948 6.969712 4.771451 5.191000 7.127659 45 H 4.579729 6.834850 5.941167 7.096601 6.686541 46 H 4.594104 5.578119 4.441499 5.976125 3.856666 47 H 2.673828 8.949031 7.719891 9.129440 8.186928 48 H 2.673286 8.049715 6.655105 8.309821 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816385 0.000000 39 H 3.172088 4.713899 2.411612 0.000000 40 H 4.945663 6.135935 6.050700 4.946158 0.000000 41 H 4.526603 6.290909 4.766486 2.496798 4.293169 42 H 6.431124 7.187120 4.525693 5.368903 4.686332 43 H 6.811409 5.584018 6.681918 8.357019 9.336747 44 H 7.267917 8.342357 3.680390 4.659991 7.120912 45 H 7.986548 6.708195 7.486719 9.330540 11.168722 46 H 5.554953 4.968872 4.350240 6.025492 9.475621 47 H 9.725726 8.515296 8.840218 10.770720 13.271292 48 H 7.866937 7.239291 6.419509 8.091041 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245835 0.000000 43 H 10.485730 7.604706 0.000000 44 H 5.789352 4.165970 9.320105 0.000000 45 H 11.665535 9.218025 2.251059 10.132361 0.000000 46 H 8.494207 7.927784 4.779871 7.380585 4.288990 47 H 13.217121 11.093103 4.694034 11.287973 2.451716 48 H 10.537409 10.067840 6.327538 8.914838 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719485828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2320 1695. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000743 -0.000003492 -0.000002469 2 9 0.000000494 -0.000002534 -0.000000478 3 9 -0.000000374 0.000001665 0.000000454 4 8 -0.000000303 0.000001740 0.000000744 5 7 0.000000143 -0.000000923 0.000003355 6 7 0.000000046 -0.000000296 -0.000001683 7 7 -0.000000297 0.000000413 0.000004598 8 7 -0.000000078 -0.000001035 0.000006270 9 7 -0.000000553 0.000002487 -0.000000797 10 6 -0.000000103 0.000000094 0.000000235 11 6 0.000000127 -0.000000389 -0.000001808 12 6 0.000000215 -0.000001405 0.000001618 13 6 -0.000000169 0.000000496 0.000000332 14 6 -0.000000177 0.000001217 -0.000003129 15 6 0.000000254 -0.000001272 -0.000001963 16 6 0.000000242 -0.000000767 -0.000000130 17 6 -0.000000412 0.000002291 0.000000780 18 6 0.000000442 -0.000001401 -0.000001860 19 6 0.000000098 -0.000000472 0.000000015 20 6 -0.000000529 0.000002715 0.000000734 21 6 0.000000426 -0.000002220 0.000004642 22 6 0.000000659 -0.000003217 -0.000002425 23 6 -0.000000254 0.000001306 0.000000470 24 6 0.000000144 -0.000000593 -0.000001713 25 6 -0.000000037 0.000000364 0.000005850 26 6 0.000000303 -0.000001591 -0.000002135 27 6 -0.000000200 0.000001239 -0.000001075 28 6 0.000000183 -0.000000848 -0.000001798 29 6 -0.000000496 0.000002048 -0.000000915 30 6 -0.000000255 0.000000993 -0.000001217 31 6 -0.000000080 0.000001932 -0.000001134 32 1 0.000000345 -0.000001475 -0.000002237 33 1 0.000000259 -0.000001644 0.000001632 34 1 0.000000512 -0.000002741 0.000001183 35 1 -0.000000380 0.000002303 -0.000002776 36 1 -0.000000272 0.000001783 -0.000003117 37 1 -0.000000040 0.000000782 -0.000004590 38 1 -0.000000400 0.000001795 0.000002050 39 1 -0.000000698 0.000003361 0.000000956 40 1 0.000000304 -0.000001551 -0.000000266 41 1 -0.000000818 0.000004076 0.000001078 42 1 0.000000531 -0.000003285 0.000004235 43 1 0.000000902 -0.000004327 -0.000002591 44 1 -0.000000474 0.000001488 0.000007050 45 1 0.000000656 -0.000003020 -0.000002602 46 1 -0.000000358 0.000002037 -0.000000792 47 1 0.000000382 -0.000001608 -0.000002193 48 1 -0.000000651 0.000003482 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000001922 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 0.000000045 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -9.55D-12 DEPred=-1.58D-11 R= 6.03D-01 Trust test= 6.03D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00130 0.00286 0.00308 0.00394 0.00516 Eigenvalues --- 0.00703 0.01016 0.01298 0.01507 0.01535 Eigenvalues --- 0.01837 0.01847 0.01984 0.02101 0.02123 Eigenvalues --- 0.02172 0.02178 0.02198 0.02210 0.02215 Eigenvalues --- 0.02228 0.02233 0.02240 0.02248 0.02268 Eigenvalues --- 0.02279 0.02303 0.02312 0.02327 0.02494 Eigenvalues --- 0.02531 0.02633 0.02963 0.03885 0.04039 Eigenvalues --- 0.04898 0.04968 0.05480 0.05582 0.05679 Eigenvalues --- 0.05714 0.05889 0.06660 0.06725 0.07188 Eigenvalues --- 0.07730 0.08223 0.08553 0.09367 0.12562 Eigenvalues --- 0.14639 0.15008 0.15438 0.15957 0.15997 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16029 0.16071 0.16091 0.16622 0.17136 Eigenvalues --- 0.17873 0.19091 0.20294 0.21986 0.22127 Eigenvalues --- 0.22775 0.22786 0.23178 0.23755 0.24046 Eigenvalues --- 0.24181 0.24595 0.24804 0.24871 0.25019 Eigenvalues --- 0.25073 0.25698 0.25872 0.26491 0.27363 Eigenvalues --- 0.27973 0.28815 0.29464 0.30740 0.31627 Eigenvalues --- 0.31908 0.32658 0.33937 0.34572 0.34714 Eigenvalues --- 0.34777 0.34798 0.34986 0.35106 0.35263 Eigenvalues --- 0.35510 0.35521 0.35554 0.35574 0.35627 Eigenvalues --- 0.35700 0.35747 0.35771 0.36017 0.36192 Eigenvalues --- 0.36439 0.40385 0.42160 0.42368 0.42789 Eigenvalues --- 0.43355 0.44054 0.45381 0.46277 0.46406 Eigenvalues --- 0.46859 0.47096 0.47696 0.47865 0.48119 Eigenvalues --- 0.48765 0.49048 0.49515 0.50543 0.52082 Eigenvalues --- 0.52757 0.54075 0.55229 0.56664 0.61498 Eigenvalues --- 0.63974 0.66308 1.29731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.20750793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29618536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85019 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64326 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 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2.10962 A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 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-0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.598220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737065 2.564746 2 9 0 -3.544776 -1.107342 1.738468 3 9 0 -7.011344 -1.099639 -1.401406 4 8 0 -0.866042 0.263467 -1.274697 5 7 0 -2.120253 2.042335 0.700306 6 7 0 1.542521 -1.025600 0.240078 7 7 0 -1.828648 2.733616 -0.426363 8 7 0 -3.467574 3.764092 0.718007 9 7 0 8.636021 0.981187 -1.648106 10 6 0 -1.556167 -0.220564 -0.145401 11 6 0 -0.890706 -1.571310 0.260478 12 6 0 -1.423954 0.804111 1.004475 13 6 0 -3.034904 -0.459616 -0.480258 14 6 0 -0.808305 -2.532573 -0.929227 15 6 0 0.475829 -1.395613 0.874119 16 6 0 -3.959172 -0.888786 0.467925 17 6 0 -3.520968 -0.258262 -1.770970 18 6 0 2.648810 -0.981804 1.064804 19 6 0 -5.295037 -1.111715 0.193898 20 6 0 -4.854972 -0.468502 -2.098797 21 6 0 -3.099359 2.671324 1.364237 22 6 0 2.405622 -1.334665 2.361000 23 6 0 -5.718576 -0.891592 -1.105066 24 6 0 3.945434 -0.568351 0.497403 25 6 0 -2.664422 3.753302 -0.371702 26 6 0 5.125034 -0.624166 1.248496 27 6 0 4.006309 -0.107561 -0.821871 28 6 0 6.332211 -0.226282 0.702640 29 6 0 5.208891 0.291953 -1.378892 30 6 0 6.379040 0.235004 -0.616890 31 6 0 7.627749 0.647663 -1.187539 32 1 0 -1.534391 -2.011841 1.025348 33 1 0 -0.367351 1.031245 1.152848 34 1 0 -1.840863 0.414399 1.931289 35 1 0 -0.152137 -2.126635 -1.698659 36 1 0 -1.796705 -2.698756 -1.361646 37 1 0 -0.410327 -3.496124 -0.604001 38 1 0 -1.061903 1.216676 -1.354024 39 1 0 -2.822825 0.065016 -2.532464 40 1 0 -5.975419 -1.444151 0.967256 41 1 0 -5.224028 -0.310172 -3.104697 42 1 0 -3.501611 2.306786 2.298558 43 1 0 3.091893 -1.375259 3.193046 44 1 0 -2.689570 4.510771 -1.142132 45 1 0 5.107764 -0.987494 2.269319 46 1 0 3.094559 -0.065880 -1.403972 47 1 0 7.240203 -0.273962 1.292334 48 1 0 5.246004 0.649153 -2.401518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621155 4.258392 6.295939 0.000000 5 N 5.098862 3.609365 6.181582 2.939056 0.000000 6 N 2.557018 5.304003 8.710256 3.123686 4.799995 7 N 5.965165 4.731231 6.519577 2.783508 1.353619 8 N 7.173644 4.977768 6.380132 4.795124 2.186329 9 N 9.344850 12.814158 15.787043 9.536444 11.060673 10 C 3.868219 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842352 12 C 3.690275 2.947928 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131612 2.420319 2.913774 14 C 3.907560 4.078744 6.383881 2.817893 5.030543 15 C 1.746421 4.122555 7.830924 3.028296 4.311535 16 C 5.224234 1.354168 3.585332 3.732543 3.468010 17 C 6.263108 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231379 9.970690 4.402062 5.658819 19 C 6.523385 2.334337 2.343256 4.864555 4.503747 20 C 7.400925 4.104794 2.352579 4.138416 4.649513 21 C 5.974341 3.823188 6.096931 4.213010 1.339807 22 C 1.715954 5.987191 10.143480 5.145494 5.886050 23 C 7.484980 3.585755 1.342516 4.990994 4.981488 24 C 3.981275 7.611439 11.132777 5.194474 6.606770 25 C 7.101069 5.371564 6.595988 4.028463 2.091107 26 C 4.702330 8.697076 12.431401 6.561051 7.739827 27 C 4.972721 8.035781 11.077398 4.907394 6.668870 28 C 6.075434 9.970160 13.536625 7.480947 8.751616 29 C 6.288946 9.396949 12.299235 6.075894 7.816857 30 C 6.760020 10.287455 13.479581 7.274938 8.788596 31 C 8.189622 11.681904 14.744553 8.502923 10.026595 32 H 2.768344 2.316960 6.059559 3.303623 4.109164 33 H 3.302346 3.874601 7.430176 2.594446 2.073587 34 H 3.426759 2.292639 6.335064 3.354312 2.059989 35 H 4.375187 4.935869 6.942032 2.530216 5.197002 36 H 4.777777 3.898597 5.454468 3.106198 5.180181 37 H 3.805473 4.584562 7.067702 3.846041 5.941345 38 H 5.231096 4.596654 6.384622 0.976351 2.453994 39 H 6.480292 4.487371 4.492149 2.334601 3.854114 40 H 6.918753 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187641 2.592095 4.761303 5.444792 42 H 5.873657 3.460034 6.132836 4.887691 2.128966 43 H 2.451549 6.799482 11.102268 6.189621 6.712687 44 H 8.037854 6.371219 7.086724 4.624113 3.132391 45 H 4.431610 8.669637 12.663316 7.057713 7.992865 46 H 4.903112 7.418918 10.158639 3.976373 6.005565 47 H 6.773650 10.826326 14.527373 8.519958 9.660945 48 H 7.111386 9.874339 12.421799 6.227005 8.113200 6 7 8 9 10 6 N 0.000000 7 N 5.093195 0.000000 8 N 6.947706 2.248898 0.000000 9 N 7.609873 10.680495 12.642787 0.000000 10 C 3.224677 2.979994 4.502936 10.372223 0.000000 11 C 2.493754 4.459134 5.942735 10.045718 1.559517 12 C 3.568210 2.435994 3.608315 10.405318 1.545850 13 C 4.668195 3.413897 4.411661 11.817372 1.534907 14 C 3.027314 5.387645 7.030866 10.102405 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559134 16 C 5.508109 4.296590 4.685454 12.907877 2.568487 17 C 5.502003 3.690968 4.730453 12.220626 2.550360 18 C 1.380567 6.006293 7.749448 6.860023 4.441386 19 C 6.838256 5.214129 5.233336 14.207307 3.858552 20 C 6.834370 4.712667 5.270115 13.576142 3.841790 21 C 6.039705 2.196551 1.321868 12.233148 3.608804 22 C 2.310579 6.499950 7.949288 7.762343 4.818614 23 C 7.385858 5.360439 5.483247 14.486429 4.323989 24 C 2.459529 6.715382 8.589029 5.385711 5.549934 25 C 6.396135 1.319570 1.353749 11.705291 4.131713 26 C 3.743321 7.901490 9.662874 4.826437 6.836979 27 C 2.835627 6.501957 8.556860 4.827243 5.604598 28 C 4.877910 8.754158 10.581074 3.505928 7.933834 29 C 4.218919 7.509726 9.577776 3.506100 6.895664 30 C 5.071038 8.581696 10.544772 2.591170 7.962245 31 C 6.470541 9.713601 11.681157 1.157571 9.283544 32 H 3.325163 4.971259 6.098611 10.933566 2.140047 33 H 2.951503 2.743604 4.155589 9.429133 2.160037 34 H 4.047356 3.307180 3.916463 11.085956 2.190177 35 H 2.800509 5.296364 7.178654 9.321632 2.831434 36 H 4.063915 5.512390 6.991793 11.066427 2.771019 37 H 3.260303 6.391623 7.987815 10.147555 3.500365 38 H 3.788402 1.936378 4.070613 9.705240 1.941835 39 H 5.285138 3.541959 4.966329 11.529380 2.717361 40 H 7.564615 6.049101 5.785949 15.040497 4.718576 41 H 7.581923 5.288358 5.856434 13.996079 4.713669 42 H 6.386345 3.225861 2.150125 12.831815 4.018107 43 H 3.353034 7.361705 8.692834 7.728321 5.838065 44 H 7.104400 2.100426 2.150102 11.873626 4.966247 45 H 4.102466 8.320287 9.925752 5.627657 7.129307 46 H 2.456173 5.747249 7.888794 5.644798 4.820496 47 H 5.842583 9.707909 11.458282 3.488538 8.913252 48 H 4.847537 7.635243 9.765282 3.488566 7.219141 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905341 3.075136 0.000000 15 C 1.508258 2.909459 3.877586 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482310 17 C 3.573395 3.637196 1.393821 3.638620 4.925895 18 C 3.677313 4.447532 5.913079 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838492 5.817748 20 C 4.743182 4.798096 2.435651 4.690820 6.173752 21 C 4.908807 2.534343 3.634433 6.131024 5.437110 22 C 3.915862 4.591316 6.199822 4.752884 2.436931 23 C 5.063107 5.076351 2.789100 5.180202 6.522412 24 C 4.944726 5.565169 7.049310 5.337741 3.586703 25 C 5.647762 3.482865 4.230570 6.577858 6.158292 26 C 6.169472 6.707367 8.342677 6.602197 4.727620 27 C 5.224442 5.801245 7.058280 5.391912 4.123075 28 C 7.360376 7.830129 9.444392 7.679124 5.974441 29 C 6.585163 7.066639 8.326618 6.662342 5.506888 30 C 7.541999 7.989958 9.440525 7.708110 6.303167 31 C 8.921024 9.314652 10.743300 9.019293 7.718509 32 H 1.092440 2.818194 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763594 1.088427 2.829346 4.234782 3.124230 35 H 2.166123 4.184941 3.545956 1.089664 2.747349 36 H 2.173305 4.243530 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015482 1.092057 2.717031 38 H 3.226266 2.421530 2.732427 3.781750 3.762086 39 H 3.769771 3.874666 2.128794 3.657339 4.961790 40 H 5.135174 5.076603 3.422168 5.610738 6.452103 41 H 5.629615 5.706793 3.420859 5.400958 7.035449 42 H 5.100022 2.872167 3.948749 6.410295 5.617545 43 H 4.949696 5.471049 7.202028 5.791723 3.495944 44 H 6.495763 4.466434 5.026140 7.293365 6.997884 45 H 6.352788 6.890067 8.610567 6.900568 4.854685 46 H 4.573735 5.193695 6.211167 4.641369 3.716939 47 H 8.298164 8.735715 10.428537 8.649575 6.869480 48 H 7.048113 7.490871 8.572867 6.996119 6.137217 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828710 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159571 2.421534 0.000000 21 C 3.770549 4.311583 6.817364 4.527922 4.993324 22 C 6.655310 7.304539 1.365201 8.002886 8.564827 23 C 2.360044 2.382019 8.644629 1.383888 1.382866 24 C 7.911154 7.809535 1.474490 9.261407 9.175913 25 C 4.891864 4.334081 7.260524 5.559535 5.060138 26 C 9.121520 9.165392 2.508651 10.484644 10.527541 27 C 8.106959 7.588372 2.483273 9.410374 8.960085 28 C 10.315357 10.158982 3.777489 11.672005 11.535155 29 C 9.426467 8.755964 3.761399 10.713377 10.118197 30 C 10.455542 9.979246 4.268879 11.779435 11.353149 31 C 11.804999 11.200669 5.702460 13.114960 12.565610 32 H 2.729750 3.852391 4.308330 3.955248 4.813360 33 H 4.129990 4.489636 3.627305 5.458383 5.741183 34 H 2.885647 4.120915 4.780936 4.156786 5.109399 35 H 4.551910 3.852930 4.097887 5.573262 5.002617 36 H 3.361486 3.016064 5.347728 4.144483 3.856219 37 H 4.532277 4.639143 4.297096 5.493854 5.581736 38 H 4.018288 2.897634 4.945042 5.073153 4.216857 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711099 4.810499 7.082701 4.396830 5.373131 43 H 7.574989 8.343804 2.209195 8.910945 9.590541 44 H 5.775759 4.881632 7.971025 6.339226 5.513378 45 H 9.244679 9.555664 2.738127 10.608537 10.890634 46 H 7.344134 6.628491 2.670667 8.604201 7.989990 47 H 11.246496 11.188694 4.651204 12.611131 12.563076 48 H 9.763926 8.836333 4.628264 10.997745 10.167129 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064793 8.843784 0.000000 24 C 7.802308 2.535991 9.801300 0.000000 25 C 2.091251 7.685078 5.607202 7.944949 0.000000 26 C 8.860829 3.022858 11.099308 1.399540 9.080908 27 C 7.936737 3.768109 9.760547 1.398756 7.720593 28 C 9.888800 4.404176 12.203766 2.419884 9.895995 29 C 9.067149 4.948838 10.994785 2.420109 8.659355 30 C 9.985017 5.207661 12.159763 2.794542 9.706839 31 C 11.210603 6.617580 13.435048 4.228140 10.781436 32 H 4.949344 4.215002 4.827113 5.691299 6.038674 33 H 3.193496 3.840123 6.118095 4.646335 3.874323 34 H 2.645576 4.612648 5.095264 6.041777 4.138876 35 H 6.409982 4.863145 5.732620 4.903166 6.530394 36 H 6.161584 5.777403 4.325823 6.400536 6.584981 37 H 7.010155 4.625225 5.933983 5.362612 7.595332 38 H 3.695425 5.686341 5.117751 5.629168 3.157133 39 H 4.696125 7.296695 3.367186 7.442485 4.277550 40 H 5.036512 8.496844 2.160048 9.970512 6.306269 41 H 5.777102 9.441134 2.140363 9.854990 5.525637 42 H 1.080579 6.939703 5.170030 8.183462 3.150172 43 H 7.619120 1.079313 9.814890 2.940429 8.493805 44 H 3.135821 8.508939 6.193689 8.515212 1.080719 45 H 9.031223 2.725895 11.340428 2.160179 9.479294 46 H 7.315729 4.032302 8.856777 2.142823 6.986959 47 H 10.751113 5.063626 13.193140 3.402070 10.820788 48 H 9.376309 5.889387 11.147946 3.402579 8.736746 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806128 6.143115 8.073153 7.520618 8.388543 33 H 5.737231 4.932068 6.831412 6.168528 7.019954 34 H 7.075913 6.483962 8.289705 7.789181 8.607683 35 H 6.228296 4.705113 7.171078 5.890029 7.028786 36 H 7.682918 6.378136 8.743780 7.617284 8.718051 37 H 6.505391 5.571041 7.606642 6.820968 7.747063 38 H 6.959885 5.265317 7.809285 6.338659 7.541530 39 H 8.828312 7.042228 9.714188 8.117308 9.400672 40 H 11.134250 10.228506 12.370570 11.558861 12.568283 41 H 11.231740 9.510598 12.167561 10.591826 11.879293 42 H 9.171266 8.481451 10.279468 9.667266 10.508062 43 H 2.911885 4.308453 4.245224 5.306966 5.283360 44 H 9.651462 8.140415 10.355453 8.957688 10.039808 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082528 3.865997 2.144545 3.390847 47 H 2.144413 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339435 3.261688 0.000000 34 H 9.971767 2.607929 1.776995 0.000000 35 H 8.275543 3.056799 4.260237 4.741854 0.000000 36 H 10.002459 2.497679 4.720026 4.531789 1.773557 37 H 9.062128 2.474145 4.856483 4.875071 1.772128 38 H 8.709854 4.038314 2.607910 3.470405 3.481979 39 H 10.552858 4.316414 4.532601 4.583821 3.554032 40 H 13.930722 4.477541 6.132900 4.634449 6.440769 41 H 13.029241 5.793650 6.596469 6.109989 5.567815 42 H 11.779993 4.913405 3.572568 2.544425 6.844848 43 H 6.622366 5.148462 4.681884 5.396943 5.917523 44 H 11.016930 6.969711 4.771450 5.191000 7.127654 45 H 4.579731 6.834835 5.941271 7.096689 6.686483 46 H 4.594105 5.578131 4.441377 5.976038 3.856759 47 H 2.673828 8.949023 7.719967 9.129506 8.186888 48 H 2.673286 8.049725 6.655018 8.309755 6.110560 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816385 0.000000 39 H 3.172094 4.713898 2.411615 0.000000 40 H 4.945652 6.135934 6.050701 4.946158 0.000000 41 H 4.526600 6.290906 4.766488 2.496797 4.293170 42 H 6.431116 7.187116 4.525690 5.368897 4.686322 43 H 6.811406 5.584011 6.681916 8.357018 9.336757 44 H 7.267921 8.342356 3.680388 4.659991 7.120914 45 H 7.986489 6.708093 7.486773 9.330548 11.168744 46 H 5.555025 4.968980 4.350129 6.025451 9.475593 47 H 9.725685 8.515223 8.840259 10.770725 13.271310 48 H 7.866993 7.239370 6.419426 8.091005 11.901719 41 42 43 44 45 41 H 0.000000 42 H 6.245827 0.000000 43 H 10.485730 7.604726 0.000000 44 H 5.789355 4.165970 9.320109 0.000000 45 H 11.665537 9.218160 2.251082 10.132489 0.000000 46 H 8.494177 7.927656 4.779859 7.380409 4.288989 47 H 13.217120 11.093210 4.694042 11.288077 2.451718 48 H 10.537378 10.067733 6.327526 8.914678 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626626 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722808671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2407 725. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000598 -0.000003516 -0.000002580 2 9 0.000000471 -0.000002543 -0.000000390 3 9 -0.000000237 0.000001682 0.000000510 4 8 -0.000000292 0.000001629 0.000000621 5 7 0.000000211 -0.000001196 0.000003674 6 7 0.000000135 -0.000000186 -0.000001592 7 7 -0.000000060 0.000000485 0.000004234 8 7 0.000000246 -0.000001229 0.000006196 9 7 -0.000000482 0.000002525 -0.000000868 10 6 0.000000042 0.000000184 0.000000241 11 6 0.000000059 -0.000000349 -0.000001715 12 6 0.000000283 -0.000001381 0.000001616 13 6 -0.000000196 0.000000550 0.000000035 14 6 -0.000000114 0.000001055 -0.000003315 15 6 0.000000438 -0.000001380 -0.000001823 16 6 -0.000000027 -0.000000859 0.000000054 17 6 -0.000000504 0.000002293 0.000000684 18 6 0.000000093 -0.000001509 -0.000002009 19 6 0.000000262 -0.000000464 0.000000142 20 6 -0.000000592 0.000002683 0.000000843 21 6 0.000000140 -0.000001944 0.000004508 22 6 0.000000774 -0.000003241 -0.000002258 23 6 -0.000000344 0.000001359 0.000000209 24 6 0.000000252 -0.000000548 -0.000001643 25 6 -0.000000483 0.000000502 0.000006210 26 6 0.000000553 -0.000001555 -0.000002120 27 6 -0.000000191 0.000001371 -0.000001479 28 6 0.000000028 -0.000000836 -0.000001783 29 6 -0.000000307 0.000001937 -0.000000675 30 6 -0.000000085 0.000001130 -0.000001504 31 6 -0.000000538 0.000001746 -0.000000857 32 1 0.000000410 -0.000001438 -0.000002211 33 1 0.000000289 -0.000001646 0.000001629 34 1 0.000000467 -0.000002767 0.000001159 35 1 -0.000000391 0.000002341 -0.000002723 36 1 -0.000000259 0.000001808 -0.000003095 37 1 -0.000000096 0.000000813 -0.000004569 38 1 -0.000000425 0.000001830 0.000002095 39 1 -0.000000605 0.000003383 0.000001018 40 1 0.000000296 -0.000001567 -0.000000266 41 1 -0.000000853 0.000004079 0.000001067 42 1 0.000000519 -0.000003234 0.000004221 43 1 0.000000952 -0.000004311 -0.000002622 44 1 -0.000000423 0.000001444 0.000007047 45 1 0.000000628 -0.000002971 -0.000002550 46 1 -0.000000323 0.000001967 -0.000000763 47 1 0.000000368 -0.000001566 -0.000002153 48 1 -0.000000688 0.000003439 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007047 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000061 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= 1.73D-11 DEPred=-3.60D-11 R=-4.80D-01 Trust test=-4.80D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00125 0.00264 0.00288 0.00357 0.00527 Eigenvalues --- 0.00705 0.01014 0.01303 0.01516 0.01529 Eigenvalues --- 0.01831 0.01842 0.01985 0.02104 0.02122 Eigenvalues --- 0.02172 0.02177 0.02199 0.02211 0.02215 Eigenvalues --- 0.02228 0.02235 0.02238 0.02247 0.02268 Eigenvalues --- 0.02279 0.02304 0.02312 0.02328 0.02499 Eigenvalues --- 0.02530 0.02634 0.02965 0.03902 0.04053 Eigenvalues --- 0.04925 0.04972 0.05488 0.05588 0.05683 Eigenvalues --- 0.05714 0.05884 0.06688 0.06729 0.07184 Eigenvalues --- 0.07744 0.08244 0.08532 0.09365 0.12659 Eigenvalues --- 0.14648 0.15293 0.15557 0.15956 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16027 0.16073 0.16087 0.16630 0.17146 Eigenvalues --- 0.18014 0.19169 0.20270 0.21984 0.22222 Eigenvalues --- 0.22765 0.22988 0.23224 0.23898 0.24053 Eigenvalues --- 0.24182 0.24582 0.24803 0.24859 0.25022 Eigenvalues --- 0.25093 0.25711 0.25868 0.26490 0.27396 Eigenvalues --- 0.28153 0.28827 0.29474 0.30730 0.31619 Eigenvalues --- 0.32009 0.32663 0.33923 0.34572 0.34711 Eigenvalues --- 0.34772 0.34805 0.34989 0.35139 0.35276 Eigenvalues --- 0.35515 0.35530 0.35561 0.35600 0.35627 Eigenvalues --- 0.35705 0.35749 0.35785 0.36025 0.36199 Eigenvalues --- 0.36411 0.40432 0.42202 0.42750 0.42942 Eigenvalues --- 0.43395 0.43961 0.45338 0.46363 0.46490 Eigenvalues --- 0.46810 0.47101 0.47681 0.47903 0.48134 Eigenvalues --- 0.48800 0.49287 0.49539 0.50548 0.52245 Eigenvalues --- 0.52938 0.54178 0.55473 0.56660 0.61470 Eigenvalues --- 0.63950 0.66401 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.47527490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53688 0.46312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85019 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64326 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 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0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 -0.00000 0.00000 -0.00000 -3.13401 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 0.00296 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D89 -3.03532 -0.00000 -0.00005 0.00000 -0.00005 -3.03537 D90 0.10688 -0.00000 -0.00005 -0.00000 -0.00005 0.10683 D91 0.11109 -0.00000 -0.00005 -0.00000 -0.00005 0.11103 D92 -3.02991 -0.00000 -0.00005 -0.00000 -0.00005 -3.02996 D93 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D97 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13612 -0.00000 -0.00000 -0.00000 -0.00000 -3.13612 D102 0.01244 -0.00000 -0.00000 -0.00000 -0.00001 0.01244 D103 0.00487 0.00000 -0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 -0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D109 -0.00274 -0.00000 0.00000 -0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D111 3.13199 -0.00000 0.00000 -0.00000 0.00000 3.13199 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.184282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737074 2.564739 2 9 0 -3.544776 -1.107351 1.738464 3 9 0 -7.011345 -1.099630 -1.401409 4 8 0 -0.866043 0.263474 -1.274696 5 7 0 -2.120253 2.042332 0.700317 6 7 0 1.542522 -1.025599 0.240074 7 7 0 -1.828648 2.733620 -0.426347 8 7 0 -3.467576 3.764088 0.718027 9 7 0 8.636024 0.981178 -1.648110 10 6 0 -1.556167 -0.220563 -0.145402 11 6 0 -0.890705 -1.571311 0.260471 12 6 0 -1.423955 0.804106 1.004480 13 6 0 -3.034905 -0.459614 -0.480260 14 6 0 -0.808305 -2.532568 -0.929238 15 6 0 0.475830 -1.395616 0.874113 16 6 0 -3.959173 -0.888788 0.467922 17 6 0 -3.520968 -0.258252 -1.770970 18 6 0 2.648810 -0.981805 1.064801 19 6 0 -5.295037 -1.111715 0.193894 20 6 0 -4.854973 -0.468490 -2.098798 21 6 0 -3.099361 2.671317 1.364250 22 6 0 2.405622 -1.334672 2.360995 23 6 0 -5.718576 -0.891585 -1.105069 24 6 0 3.945435 -0.568350 0.497401 25 6 0 -2.664423 3.753305 -0.371682 26 6 0 5.125025 -0.624113 1.248513 27 6 0 4.006320 -0.107614 -0.821891 28 6 0 6.332203 -0.226232 0.702657 29 6 0 5.208903 0.291897 -1.378912 30 6 0 6.379042 0.235000 -0.616892 31 6 0 7.627752 0.647657 -1.187542 32 1 0 -1.534390 -2.011844 1.025340 33 1 0 -0.367351 1.031240 1.152854 34 1 0 -1.840864 0.414389 1.931292 35 1 0 -0.152134 -2.126629 -1.698667 36 1 0 -1.796704 -2.698747 -1.361659 37 1 0 -0.410331 -3.496122 -0.604015 38 1 0 -1.061904 1.216683 -1.354017 39 1 0 -2.822825 0.065031 -2.532462 40 1 0 -5.975419 -1.444155 0.967251 41 1 0 -5.224030 -0.310154 -3.104697 42 1 0 -3.501615 2.306773 2.298569 43 1 0 3.091893 -1.375273 3.193040 44 1 0 -2.689570 4.510778 -1.142107 45 1 0 5.107748 -0.987395 2.269352 46 1 0 3.094577 -0.065972 -1.404006 47 1 0 7.240187 -0.273869 1.292366 48 1 0 5.246023 0.649055 -2.401553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621155 4.258392 6.295939 0.000000 5 N 5.098861 3.609365 6.181582 2.939057 0.000000 6 N 2.557018 5.304004 8.710257 3.123687 4.799994 7 N 5.965163 4.731232 6.519578 2.783509 1.353620 8 N 7.173642 4.977767 6.380130 4.795124 2.186329 9 N 9.344851 12.814161 15.787044 9.536446 11.060680 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690274 2.947929 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913774 14 C 3.907560 4.078744 6.383883 2.817894 5.030544 15 C 1.746420 4.122556 7.830925 3.028296 4.311535 16 C 5.224233 1.354168 3.585332 3.732543 3.468010 17 C 6.263108 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231380 9.970690 4.402062 5.658818 19 C 6.523385 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352579 4.138416 4.649512 21 C 5.974339 3.823187 6.096928 4.213010 1.339807 22 C 1.715954 5.987191 10.143480 5.145494 5.886048 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611440 11.132779 5.194475 6.606770 25 C 7.101068 5.371565 6.595987 4.028464 2.091107 26 C 4.702330 8.697070 12.431399 6.561043 7.739800 27 C 4.972723 8.035791 11.077403 4.907408 6.668904 28 C 6.075434 9.970155 13.536624 7.480941 8.751594 29 C 6.288947 9.396958 12.299240 6.075906 7.816888 30 C 6.760020 10.287457 13.479583 7.274941 8.788601 31 C 8.189622 11.681907 14.744555 8.502925 10.026601 32 H 2.768343 2.316960 6.059561 3.303623 4.109163 33 H 3.302344 3.874602 7.430176 2.594447 2.073587 34 H 3.426758 2.292639 6.335063 3.354312 2.059989 35 H 4.375185 4.935870 6.942036 2.530219 5.197004 36 H 4.777778 3.898597 5.454468 3.106195 5.180179 37 H 3.805474 4.584559 7.067701 3.846043 5.941345 38 H 5.231096 4.596654 6.384622 0.976351 2.453995 39 H 6.480292 4.487371 4.492150 2.334599 3.854113 40 H 6.918753 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761303 5.444791 42 H 5.873657 3.460032 6.132832 4.887692 2.128966 43 H 2.451548 6.799482 11.102268 6.189621 6.712687 44 H 8.037852 6.371220 7.086724 4.624114 3.132391 45 H 4.431610 8.669625 12.663313 7.057699 7.992816 46 H 4.903114 7.418935 10.158647 3.976401 6.005629 47 H 6.773650 10.826316 14.527370 8.519947 9.660909 48 H 7.111387 9.874354 12.421806 6.227024 8.113252 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947706 2.248898 0.000000 9 N 7.609873 10.680501 12.642797 0.000000 10 C 3.224678 2.979995 4.502936 10.372225 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568210 2.435994 3.608315 10.405323 1.545850 13 C 4.668196 3.413898 4.411660 11.817374 1.534907 14 C 3.027315 5.387647 7.030866 10.102403 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508110 4.296591 4.685453 12.907879 2.568488 17 C 5.502004 3.690969 4.730451 12.220628 2.550360 18 C 1.380567 6.006291 7.749447 6.860023 4.441386 19 C 6.838257 5.214130 5.233334 14.207309 3.858552 20 C 6.834372 4.712668 5.270112 13.576143 3.841790 21 C 6.039705 2.196551 1.321868 12.233158 3.608804 22 C 2.310579 6.499948 7.949287 7.762344 4.818614 23 C 7.385859 5.360440 5.483244 14.486431 4.323990 24 C 2.459529 6.715382 8.589030 5.385711 5.549935 25 C 6.396135 1.319570 1.353749 11.705300 4.131713 26 C 3.743323 7.901462 9.662842 4.826437 6.836971 27 C 2.835624 6.501993 8.556900 4.827242 5.604610 28 C 4.877911 8.754134 10.581047 3.505928 7.933827 29 C 4.218917 7.509761 9.577815 3.506099 6.895675 30 C 5.071038 8.581700 10.544778 2.591169 7.962247 31 C 6.470541 9.713607 11.681166 1.157571 9.283546 32 H 3.325163 4.971259 6.098609 10.933565 2.140047 33 H 2.951503 2.743604 4.155590 9.429139 2.160037 34 H 4.047355 3.307180 3.916463 11.085961 2.190176 35 H 2.800507 5.296368 7.178656 9.321627 2.831436 36 H 4.063915 5.512389 6.991790 11.066423 2.771018 37 H 3.260307 6.391625 7.987815 10.147555 3.500365 38 H 3.788402 1.936379 4.070614 9.705243 1.941835 39 H 5.285138 3.541959 4.966327 11.529381 2.717360 40 H 7.564616 6.049102 5.785947 15.040499 4.718577 41 H 7.581925 5.288359 5.856432 13.996081 4.713669 42 H 6.386346 3.225862 2.150125 12.831825 4.018107 43 H 3.353033 7.361704 8.692834 7.728323 5.838066 44 H 7.104400 2.100426 2.150102 11.873634 4.966247 45 H 4.102470 8.320236 9.925693 5.627656 7.129293 46 H 2.456168 5.747319 7.888868 5.644798 4.820519 47 H 5.842586 9.707870 11.458236 3.488538 8.913241 48 H 4.847534 7.635301 9.765348 3.488565 7.219158 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573396 3.637196 1.393821 3.638622 4.925897 18 C 3.677313 4.447531 5.913079 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838492 5.817749 20 C 4.743183 4.798096 2.435651 4.690822 6.173753 21 C 4.908806 2.534343 3.634432 6.131023 5.437110 22 C 3.915862 4.591314 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180203 6.522413 24 C 4.944726 5.565169 7.049311 5.337743 3.586703 25 C 5.647762 3.482865 4.230570 6.577860 6.158293 26 C 6.169475 6.707347 8.342672 6.602212 4.727622 27 C 5.224440 5.801271 7.058290 5.391895 4.123074 28 C 7.360379 7.830113 9.444388 7.679136 5.974443 29 C 6.585161 7.066662 8.326626 6.662327 5.506887 30 C 7.541999 7.989961 9.440527 7.708109 6.303167 31 C 8.921024 9.314656 10.743302 9.019291 7.718508 32 H 1.092440 2.818192 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584236 34 H 2.763593 1.088427 2.829345 4.234781 3.124230 35 H 2.166123 4.184942 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421531 2.732427 3.781751 3.762087 39 H 3.769772 3.874665 2.128794 3.657340 4.961791 40 H 5.135175 5.076603 3.422168 5.610738 6.452104 41 H 5.629616 5.706793 3.420859 5.400960 7.035450 42 H 5.100022 2.872167 3.948747 6.410295 5.617546 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997885 45 H 6.352795 6.890030 8.610558 6.900596 4.854689 46 H 4.573730 5.193743 6.211184 4.641335 3.716936 47 H 8.298167 8.735689 10.428529 8.649594 6.869482 48 H 7.048109 7.490909 8.572881 6.996094 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770547 4.311581 6.817363 4.527920 4.993322 22 C 6.655310 7.304539 1.365201 8.002886 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809536 1.474491 9.261408 9.175915 25 C 4.891864 4.334081 7.260522 5.559535 5.060138 26 C 9.121515 9.165388 2.508652 10.484640 10.527539 27 C 8.106967 7.588380 2.483274 9.410381 8.960091 28 C 10.315353 10.158979 3.777489 11.672002 11.535153 29 C 9.426475 8.755971 3.761400 10.713384 10.118203 30 C 10.455544 9.979248 4.268880 11.779437 11.353151 31 C 11.805001 11.200671 5.702460 13.114962 12.565612 32 H 2.729751 3.852393 4.308329 3.955249 4.813362 33 H 4.129990 4.489636 3.627304 5.458383 5.741183 34 H 2.885646 4.120915 4.780935 4.156785 5.109399 35 H 4.551912 3.852935 4.097885 5.573265 5.002622 36 H 3.361486 3.016063 5.347728 4.144484 3.856219 37 H 4.532275 4.639143 4.297101 5.493851 5.581736 38 H 4.018289 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711097 4.810496 7.082701 4.396827 5.373127 43 H 7.574990 8.343804 2.209195 8.910945 9.590542 44 H 5.775760 4.881633 7.971024 6.339226 5.513378 45 H 9.244670 9.555658 2.738129 10.608530 10.890629 46 H 7.344149 6.628505 2.670668 8.604213 7.990001 47 H 11.246488 11.188688 4.651205 12.611125 12.563072 48 H 9.763938 8.836345 4.628265 10.997755 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064790 8.843785 0.000000 24 C 7.802309 2.535992 9.801301 0.000000 25 C 2.091251 7.685075 5.607202 7.944950 0.000000 26 C 8.860801 3.022857 11.099306 1.399540 9.080876 27 C 7.936774 3.768112 9.760553 1.398756 7.720634 28 C 9.888777 4.404176 12.203764 2.419884 9.895968 29 C 9.067184 4.948840 10.994791 2.420109 8.659394 30 C 9.985023 5.207662 12.159765 2.794542 9.706845 31 C 11.210611 6.617581 13.435049 4.228139 10.781444 32 H 4.949342 4.215001 4.827115 5.691299 6.038674 33 H 3.193497 3.840121 6.118095 4.646335 3.874323 34 H 2.645576 4.612646 5.095263 6.041777 4.138875 35 H 6.409984 4.863143 5.732624 4.903164 6.530398 36 H 6.161581 5.777405 4.325824 6.400536 6.584980 37 H 7.010153 4.625228 5.933981 5.362617 7.595333 38 H 3.695426 5.686341 5.117751 5.629168 3.157134 39 H 4.696122 7.296695 3.367186 7.442485 4.277549 40 H 5.036509 8.496844 2.160048 9.970514 6.306269 41 H 5.777099 9.441134 2.140363 9.854992 5.525637 42 H 1.080579 6.939702 5.170026 8.183464 3.150172 43 H 7.619120 1.079313 9.814890 2.940430 8.493805 44 H 3.135821 8.508937 6.193689 8.515212 1.080719 45 H 9.031169 2.725891 11.340423 2.160180 9.479236 46 H 7.315796 4.032306 8.856787 2.142823 6.987034 47 H 10.751072 5.063624 13.193135 3.402070 10.820743 48 H 9.376368 5.889390 11.147955 3.402579 8.736813 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520615 8.388542 33 H 5.737207 4.932099 6.831394 6.168555 7.019958 34 H 7.075895 6.483985 8.289690 7.789202 8.607687 35 H 6.228309 4.705092 7.171087 5.890011 7.028783 36 H 7.682932 6.378119 8.743790 7.617269 8.718049 37 H 6.505418 5.571019 7.606664 6.820949 7.747065 38 H 6.959870 5.265340 7.809272 6.338680 7.541533 39 H 8.828308 7.042235 9.714184 8.117315 9.400673 40 H 11.134246 10.228513 12.370566 11.558867 12.568285 41 H 11.231739 9.510603 12.167560 10.591831 11.879295 42 H 9.171239 8.481486 10.279446 9.667301 10.508069 43 H 2.911881 4.308458 4.245222 5.306971 5.283361 44 H 9.651429 8.140456 10.355424 8.957729 10.039813 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339440 3.261687 0.000000 34 H 9.971771 2.607927 1.776995 0.000000 35 H 8.275538 3.056800 4.260237 4.741854 0.000000 36 H 10.002455 2.497681 4.720024 4.531787 1.773557 37 H 9.062129 2.474144 4.856484 4.875069 1.772128 38 H 8.709858 4.038314 2.607910 3.470405 3.481982 39 H 10.552859 4.316414 4.532600 4.583819 3.554037 40 H 13.930724 4.477542 6.132900 4.634448 6.440772 41 H 13.029243 5.793652 6.596469 6.109989 5.567821 42 H 11.780001 4.913404 3.572570 2.544425 6.844850 43 H 6.622368 5.148461 4.681884 5.396943 5.917520 44 H 11.016937 6.969711 4.771450 5.191000 7.127659 45 H 4.579730 6.834842 5.941226 7.096653 6.686507 46 H 4.594104 5.578125 4.441436 5.976081 3.856717 47 H 2.673828 8.949026 7.719936 9.129481 8.186904 48 H 2.673286 8.049720 6.655062 8.309789 6.110530 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172092 4.713899 2.411614 0.000000 40 H 4.945652 6.135931 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431113 7.187114 4.525690 5.368894 4.686319 43 H 6.811407 5.584013 6.681916 8.357018 9.336757 44 H 7.267920 8.342357 3.680389 4.659991 7.120915 45 H 7.986515 6.708140 7.486746 9.330542 11.168737 46 H 5.554992 4.968933 4.350177 6.025465 9.475605 47 H 9.725703 8.515257 8.840238 10.770719 13.271305 48 H 7.866967 7.239335 6.419461 8.091016 11.901729 41 42 43 44 45 41 H 0.000000 42 H 6.245823 0.000000 43 H 10.485731 7.604728 0.000000 44 H 5.789355 4.165970 9.320108 0.000000 45 H 11.665534 9.218108 2.251071 10.132430 0.000000 46 H 8.494186 7.927719 4.779865 7.380488 4.288990 47 H 13.217117 11.093172 4.694038 11.288029 2.451717 48 H 10.537386 10.067788 6.327532 8.914750 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720752350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3404 449. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3373 1636. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000735 -0.000003550 -0.000002401 2 9 0.000000523 -0.000002549 -0.000000382 3 9 -0.000000284 0.000001682 0.000000491 4 8 -0.000000333 0.000001660 0.000000700 5 7 0.000000178 -0.000001168 0.000003569 6 7 0.000000222 -0.000000320 -0.000001682 7 7 -0.000000113 0.000000632 0.000004167 8 7 0.000000223 -0.000001269 0.000006152 9 7 -0.000000551 0.000002487 -0.000000799 10 6 0.000000050 0.000000087 0.000000178 11 6 0.000000053 -0.000000402 -0.000001831 12 6 0.000000309 -0.000001563 0.000001631 13 6 -0.000000040 0.000000568 0.000000311 14 6 -0.000000162 0.000001222 -0.000003149 15 6 0.000000311 -0.000001181 -0.000001950 16 6 0.000000051 -0.000000823 -0.000000034 17 6 -0.000000523 0.000002305 0.000000609 18 6 0.000000268 -0.000001407 -0.000001963 19 6 0.000000053 -0.000000462 -0.000000045 20 6 -0.000000570 0.000002693 0.000000807 21 6 0.000000057 -0.000001751 0.000004643 22 6 0.000000693 -0.000003192 -0.000002412 23 6 -0.000000260 0.000001311 0.000000421 24 6 0.000000151 -0.000000599 -0.000001713 25 6 -0.000000368 0.000000424 0.000006168 26 6 0.000000286 -0.000001585 -0.000002146 27 6 -0.000000237 0.000001211 -0.000001039 28 6 0.000000193 -0.000000852 -0.000001767 29 6 -0.000000506 0.000002043 -0.000000925 30 6 -0.000000240 0.000000993 -0.000001196 31 6 -0.000000059 0.000001939 -0.000001150 32 1 0.000000331 -0.000001494 -0.000002229 33 1 0.000000300 -0.000001610 0.000001641 34 1 0.000000476 -0.000002758 0.000001211 35 1 -0.000000377 0.000002315 -0.000002769 36 1 -0.000000281 0.000001786 -0.000003118 37 1 -0.000000047 0.000000793 -0.000004582 38 1 -0.000000415 0.000001810 0.000002102 39 1 -0.000000658 0.000003370 0.000000964 40 1 0.000000323 -0.000001550 -0.000000275 41 1 -0.000000806 0.000004079 0.000001096 42 1 0.000000555 -0.000003330 0.000004233 43 1 0.000000886 -0.000004322 -0.000002604 44 1 -0.000000427 0.000001419 0.000007065 45 1 0.000000653 -0.000003010 -0.000002609 46 1 -0.000000354 0.000002035 -0.000000784 47 1 0.000000382 -0.000001600 -0.000002201 48 1 -0.000000648 0.000003484 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007065 RMS 0.000001923 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 0.000000043 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 42 DE= -7.28D-12 DEPred=-2.18D-11 R= 3.33D-01 Trust test= 3.33D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00123 0.00283 0.00315 0.00400 0.00521 Eigenvalues --- 0.00703 0.01017 0.01292 0.01511 0.01537 Eigenvalues --- 0.01835 0.01842 0.01983 0.02100 0.02122 Eigenvalues --- 0.02172 0.02178 0.02198 0.02211 0.02215 Eigenvalues --- 0.02227 0.02234 0.02240 0.02247 0.02268 Eigenvalues --- 0.02279 0.02303 0.02312 0.02328 0.02494 Eigenvalues --- 0.02531 0.02626 0.02964 0.03885 0.04005 Eigenvalues --- 0.04914 0.04959 0.05466 0.05581 0.05670 Eigenvalues --- 0.05692 0.05892 0.06672 0.06730 0.07179 Eigenvalues --- 0.07728 0.08233 0.08561 0.09369 0.12579 Eigenvalues --- 0.14718 0.15022 0.15509 0.15963 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16037 0.16070 0.16084 0.16641 0.17231 Eigenvalues --- 0.17905 0.19122 0.20368 0.21985 0.22181 Eigenvalues --- 0.22760 0.22850 0.23187 0.23752 0.24049 Eigenvalues --- 0.24182 0.24581 0.24805 0.24849 0.25011 Eigenvalues --- 0.25078 0.25702 0.25880 0.26527 0.27364 Eigenvalues --- 0.27952 0.28826 0.29483 0.30757 0.31647 Eigenvalues --- 0.32058 0.32641 0.33983 0.34573 0.34711 Eigenvalues --- 0.34780 0.34803 0.34992 0.35116 0.35282 Eigenvalues --- 0.35515 0.35518 0.35558 0.35572 0.35627 Eigenvalues --- 0.35711 0.35753 0.35787 0.36019 0.36191 Eigenvalues --- 0.36452 0.40388 0.42164 0.42514 0.42791 Eigenvalues --- 0.43368 0.44198 0.45528 0.46242 0.46696 Eigenvalues --- 0.46828 0.47113 0.47682 0.47854 0.48125 Eigenvalues --- 0.48754 0.49265 0.49582 0.50558 0.52279 Eigenvalues --- 0.52792 0.54125 0.55223 0.56639 0.61528 Eigenvalues --- 0.63946 0.66345 1.29666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.66940157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55068 0.44932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 -0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 -0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 -0.00000 0.00000 -0.00000 1.89604 A35 1.88981 0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.023833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737069 2.564744 2 9 0 -3.544777 -1.107346 1.738466 3 9 0 -7.011342 -1.099635 -1.401411 4 8 0 -0.866041 0.263473 -1.274694 5 7 0 -2.120255 2.042334 0.700314 6 7 0 1.542522 -1.025598 0.240077 7 7 0 -1.828647 2.733621 -0.426350 8 7 0 -3.467583 3.764085 0.718016 9 7 0 8.636023 0.981177 -1.648113 10 6 0 -1.556166 -0.220562 -0.145400 11 6 0 -0.890705 -1.571309 0.260476 12 6 0 -1.423955 0.804109 1.004480 13 6 0 -3.034904 -0.459614 -0.480259 14 6 0 -0.808305 -2.532570 -0.929231 15 6 0 0.475830 -1.395613 0.874117 16 6 0 -3.959173 -0.888787 0.467923 17 6 0 -3.520966 -0.258255 -1.770970 18 6 0 2.648811 -0.981803 1.064803 19 6 0 -5.295036 -1.111715 0.193894 20 6 0 -4.854971 -0.468495 -2.098799 21 6 0 -3.099368 2.671316 1.364242 22 6 0 2.405624 -1.334668 2.360998 23 6 0 -5.718575 -0.891588 -1.105070 24 6 0 3.945436 -0.568350 0.497402 25 6 0 -2.664425 3.753303 -0.371689 26 6 0 5.125030 -0.624138 1.248504 27 6 0 4.006315 -0.107590 -0.821883 28 6 0 6.332208 -0.226257 0.702648 29 6 0 5.208898 0.291922 -1.378904 30 6 0 6.379042 0.235000 -0.616893 31 6 0 7.627752 0.647656 -1.187544 32 1 0 -1.534390 -2.011840 1.025347 33 1 0 -0.367352 1.031244 1.152854 34 1 0 -1.840865 0.414394 1.931292 35 1 0 -0.152134 -2.126632 -1.698661 36 1 0 -1.796704 -2.698750 -1.361651 37 1 0 -0.410330 -3.496122 -0.604005 38 1 0 -1.061902 1.216682 -1.354018 39 1 0 -2.822822 0.065026 -2.532462 40 1 0 -5.975419 -1.444154 0.967250 41 1 0 -5.224026 -0.310162 -3.104699 42 1 0 -3.501624 2.306773 2.298560 43 1 0 3.091896 -1.375266 3.193043 44 1 0 -2.689572 4.510776 -1.142115 45 1 0 5.107757 -0.987440 2.269336 46 1 0 3.094569 -0.065929 -1.403990 47 1 0 7.240196 -0.273914 1.292349 48 1 0 5.246015 0.649098 -2.401539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418652 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621155 4.258393 6.295939 0.000000 5 N 5.098863 3.609364 6.181581 2.939057 0.000000 6 N 2.557018 5.304005 8.710256 3.123686 4.799996 7 N 5.965164 4.731233 6.519580 2.783510 1.353620 8 N 7.173645 4.977763 6.380123 4.795123 2.186329 9 N 9.344850 12.814162 15.787042 9.536444 11.060682 10 C 3.868219 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690276 2.947929 6.374280 2.407943 1.452773 13 C 5.022898 2.366911 4.131611 2.420320 2.913774 14 C 3.907560 4.078743 6.383881 2.817895 5.030543 15 C 1.746420 4.122558 7.830925 3.028296 4.311536 16 C 5.224236 1.354168 3.585332 3.732543 3.468010 17 C 6.263109 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231382 9.970690 4.402061 5.658820 19 C 6.523387 2.334337 2.343256 4.864555 4.503745 20 C 7.400927 4.104795 2.352578 4.138416 4.649512 21 C 5.974343 3.823182 6.096922 4.213009 1.339807 22 C 1.715954 5.987194 10.143481 5.145494 5.886051 23 C 7.484982 3.585755 1.342516 4.990994 4.981487 24 C 3.981275 7.611442 11.132778 5.194474 6.606773 25 C 7.101069 5.371563 6.595985 4.028464 2.091107 26 C 4.702330 8.697075 12.431399 6.561046 7.739815 27 C 4.972722 8.035788 11.077400 4.907401 6.668892 28 C 6.075434 9.970160 13.536624 7.480943 8.751608 29 C 6.288947 9.396956 12.299236 6.075900 7.816878 30 C 6.760020 10.287458 13.479581 7.274939 8.788603 31 C 8.189622 11.681908 14.744553 8.502924 10.026603 32 H 2.768343 2.316961 6.059561 3.303624 4.109162 33 H 3.302345 3.874602 7.430176 2.594447 2.073587 34 H 3.426760 2.292638 6.335063 3.354312 2.059989 35 H 4.375185 4.935870 6.942032 2.530220 5.197004 36 H 4.777778 3.898596 5.454466 3.106197 5.180179 37 H 3.805473 4.584559 7.067699 3.846043 5.941345 38 H 5.231095 4.596654 6.384623 0.976351 2.453995 39 H 6.480292 4.487371 4.492150 2.334599 3.854113 40 H 6.918756 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873661 3.460025 6.132823 4.887690 2.128966 43 H 2.451549 6.799486 11.102270 6.189621 6.712689 44 H 8.037854 6.371218 7.086723 4.624114 3.132391 45 H 4.431610 8.669634 12.663314 7.057704 7.992841 46 H 4.903113 7.418929 10.158642 3.976387 6.005602 47 H 6.773650 10.826324 14.527371 8.519952 9.660929 48 H 7.111387 9.874349 12.421801 6.227015 8.113232 6 7 8 9 10 6 N 0.000000 7 N 5.093195 0.000000 8 N 6.947708 2.248898 0.000000 9 N 7.609873 10.680501 12.642802 0.000000 10 C 3.224678 2.979996 4.502934 10.372225 0.000000 11 C 2.493755 4.459136 5.942733 10.045718 1.559517 12 C 3.568211 2.435994 3.608315 10.405324 1.545851 13 C 4.668195 3.413900 4.411656 11.817373 1.534907 14 C 3.027314 5.387648 7.030864 10.102403 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508110 4.296592 4.685448 12.907879 2.568488 17 C 5.502003 3.690972 4.730447 12.220625 2.550360 18 C 1.380567 6.006292 7.749452 6.860023 4.441386 19 C 6.838257 5.214132 5.233328 14.207308 3.858552 20 C 6.834370 4.712671 5.270107 13.576140 3.841790 21 C 6.039707 2.196551 1.321868 12.233162 3.608802 22 C 2.310579 6.499949 7.949292 7.762344 4.818614 23 C 7.385858 5.360442 5.483238 14.486429 4.323990 24 C 2.459529 6.715383 8.589035 5.385711 5.549935 25 C 6.396136 1.319570 1.353749 11.705301 4.131713 26 C 3.743322 7.901475 9.662863 4.826437 6.836975 27 C 2.835626 6.501977 8.556887 4.827242 5.604604 28 C 4.877910 8.754146 10.581067 3.505928 7.933831 29 C 4.218918 7.509747 9.577804 3.506099 6.895670 30 C 5.071038 8.581700 10.544783 2.591169 7.962247 31 C 6.470541 9.713606 11.681171 1.157571 9.283546 32 H 3.325163 4.971259 6.098607 10.933565 2.140047 33 H 2.951505 2.743603 4.155591 9.429141 2.160037 34 H 4.047357 3.307180 3.916463 11.085963 2.190176 35 H 2.800507 5.296369 7.178654 9.321628 2.831436 36 H 4.063915 5.512392 6.991787 11.066423 2.771018 37 H 3.260306 6.391626 7.987812 10.147555 3.500365 38 H 3.788401 1.936380 4.070613 9.705242 1.941835 39 H 5.285136 3.541962 4.966323 11.529378 2.717360 40 H 7.564616 6.049103 5.785941 15.040499 4.718577 41 H 7.581923 5.288361 5.856426 13.996077 4.713669 42 H 6.386349 3.225862 2.150125 12.831832 4.018104 43 H 3.353033 7.361705 8.692839 7.728322 5.838066 44 H 7.104401 2.100426 2.150102 11.873635 4.966247 45 H 4.102468 8.320260 9.925726 5.627657 7.129300 46 H 2.456170 5.747288 7.888838 5.644798 4.820508 47 H 5.842584 9.707889 11.458265 3.488538 8.913246 48 H 4.847535 7.635277 9.765324 3.488565 7.219151 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447533 5.913080 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838491 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173752 21 C 4.908804 2.534344 3.634428 6.131021 5.437111 22 C 3.915862 4.591317 6.199823 4.752884 2.436931 23 C 5.063108 5.076351 2.789100 5.180201 6.522413 24 C 4.944726 5.565171 7.049311 5.337742 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169474 6.707358 8.342674 6.602205 4.727621 27 C 5.224441 5.801261 7.058285 5.391903 4.123074 28 C 7.360377 7.830123 9.444390 7.679130 5.974442 29 C 6.585162 7.066654 8.326622 6.662334 5.506887 30 C 7.541999 7.989963 9.440526 7.708109 6.303167 31 C 8.921024 9.314658 10.743301 9.019291 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124231 35 H 2.166123 4.184942 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781751 3.762086 39 H 3.769771 3.874665 2.128794 3.657340 4.961790 40 H 5.135175 5.076603 3.422168 5.610736 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100019 2.872167 3.948741 6.410291 5.617547 43 H 4.949696 5.471051 7.202030 5.791723 3.495944 44 H 6.495764 4.466434 5.026140 7.293367 6.997885 45 H 6.352792 6.890049 8.610563 6.900582 4.854686 46 H 4.573733 5.193723 6.211176 4.641351 3.716938 47 H 8.298165 8.735704 10.428533 8.649584 6.869481 48 H 7.048111 7.490894 8.572874 6.996105 6.137217 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770542 4.311576 6.817368 4.527914 4.993317 22 C 6.655312 7.304539 1.365201 8.002888 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809534 1.474491 9.261408 9.175913 25 C 4.891863 4.334080 7.260525 5.559533 5.060136 26 C 9.121518 9.165389 2.508652 10.484643 10.527539 27 C 8.106964 7.588375 2.483274 9.410378 8.960087 28 C 10.315356 10.158979 3.777489 11.672004 11.535153 29 C 9.426472 8.755966 3.761399 10.713381 10.118198 30 C 10.455544 9.979246 4.268880 11.779436 11.353149 31 C 11.805001 11.200669 5.702460 13.114961 12.565609 32 H 2.729752 3.852393 4.308330 3.955250 4.813362 33 H 4.129991 4.489636 3.627307 5.458383 5.741183 34 H 2.885647 4.120915 4.780938 4.156785 5.109399 35 H 4.551910 3.852932 4.097885 5.573263 5.002619 36 H 3.361484 3.016063 5.347728 4.144481 3.856218 37 H 4.532275 4.639143 4.297099 5.493851 5.581735 38 H 4.018289 2.897635 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711089 4.810490 7.082707 4.396818 5.373120 43 H 7.574992 8.343805 2.209195 8.910947 9.590543 44 H 5.775759 4.881633 7.971026 6.339225 5.513378 45 H 9.244676 9.555660 2.738128 10.608535 10.890631 46 H 7.344143 6.628497 2.670668 8.604208 7.989994 47 H 11.246493 11.188690 4.651204 12.611129 12.563073 48 H 9.763933 8.836338 4.628265 10.997750 10.167132 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064784 8.843786 0.000000 24 C 7.802314 2.535992 9.801300 0.000000 25 C 2.091251 7.685078 5.607200 7.944952 0.000000 26 C 8.860821 3.022857 11.099307 1.399540 9.080894 27 C 7.936762 3.768111 9.760550 1.398756 7.720618 28 C 9.888795 4.404176 12.203765 2.419884 9.895985 29 C 9.067175 4.948839 10.994787 2.420109 8.659380 30 C 9.985028 5.207662 12.159763 2.794542 9.706847 31 C 11.210616 6.617580 13.435048 4.228139 10.781446 32 H 4.949340 4.215001 4.827115 5.691298 6.038673 33 H 3.193498 3.840124 6.118095 4.646338 3.874323 34 H 2.645576 4.612650 5.095264 6.041780 4.138875 35 H 6.409982 4.863143 5.732621 4.903163 6.530398 36 H 6.161577 5.777404 4.325822 6.400535 6.584979 37 H 7.010151 4.625226 5.933980 5.362615 7.595333 38 H 3.695425 5.686340 5.117751 5.629167 3.157134 39 H 4.696119 7.296694 3.367186 7.442483 4.277549 40 H 5.036504 8.496847 2.160048 9.970514 6.306267 41 H 5.777095 9.441134 2.140363 9.854990 5.525636 42 H 1.080579 6.939709 5.170017 8.183471 3.150172 43 H 7.619126 1.079313 9.814892 2.940429 8.493807 44 H 3.135821 8.508939 6.193688 8.515214 1.080719 45 H 9.031201 2.725893 11.340425 2.160180 9.479265 46 H 7.315769 4.032305 8.856781 2.142823 6.987002 47 H 10.751099 5.063625 13.193137 3.402070 10.820768 48 H 9.376347 5.889389 11.147949 3.402579 8.736787 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806129 6.143113 8.073154 7.520617 8.388542 33 H 5.737221 4.932088 6.831406 6.168547 7.019960 34 H 7.075906 6.483977 8.289700 7.789195 8.607689 35 H 6.228301 4.705101 7.171081 5.890018 7.028783 36 H 7.682925 6.378126 8.743785 7.617275 8.718049 37 H 6.505405 5.571030 7.606653 6.820958 7.747064 38 H 6.959876 5.265329 7.809277 6.338670 7.541532 39 H 8.828308 7.042230 9.714184 8.117309 9.400670 40 H 11.134250 10.228510 12.370569 11.558865 12.568285 41 H 11.231738 9.510599 12.167559 10.591826 11.879292 42 H 9.171260 8.481477 10.279466 9.667293 10.508076 43 H 2.911883 4.308456 4.245223 5.306968 5.283360 44 H 9.651446 8.140440 10.355440 8.957713 10.039815 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339442 3.261686 0.000000 34 H 9.971773 2.607926 1.776995 0.000000 35 H 8.275539 3.056800 4.260239 4.741854 0.000000 36 H 10.002456 2.497681 4.720025 4.531786 1.773557 37 H 9.062128 2.474144 4.856485 4.875069 1.772128 38 H 8.709856 4.038314 2.607909 3.470405 3.481983 39 H 10.552856 4.316415 4.532600 4.583820 3.554034 40 H 13.930724 4.477543 6.132900 4.634449 6.440769 41 H 13.029240 5.793652 6.596469 6.109989 5.567818 42 H 11.780008 4.913400 3.572572 2.544426 6.844847 43 H 6.622367 5.148461 4.681886 5.396946 5.917520 44 H 11.016939 6.969710 4.771450 5.191000 7.127659 45 H 4.579730 6.834838 5.941249 7.096672 6.686494 46 H 4.594105 5.578128 4.441412 5.976063 3.856736 47 H 2.673828 8.949024 7.719954 9.129496 8.186895 48 H 2.673286 8.049722 6.655046 8.309776 6.110543 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172093 4.713898 2.411615 0.000000 40 H 4.945650 6.135930 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766489 2.496798 4.293169 42 H 6.431108 7.187111 4.525689 5.368890 4.686310 43 H 6.811406 5.584012 6.681915 8.357017 9.336761 44 H 7.267921 8.342357 3.680389 4.659991 7.120913 45 H 7.986503 6.708118 7.486757 9.330543 11.168742 46 H 5.555006 4.968955 4.350154 6.025456 9.475599 47 H 9.725693 8.515241 8.840247 10.770720 13.271309 48 H 7.866978 7.239352 6.419445 8.091008 11.901724 41 42 43 44 45 41 H 0.000000 42 H 6.245816 0.000000 43 H 10.485731 7.604736 0.000000 44 H 5.789355 4.165970 9.320110 0.000000 45 H 11.665534 9.218141 2.251075 10.132459 0.000000 46 H 8.494180 7.927695 4.779862 7.380454 4.288990 47 H 13.217117 11.093201 4.694040 11.288054 2.451718 48 H 10.537380 10.067770 6.327529 8.914721 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721187350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000727 -0.000003538 -0.000002542 2 9 0.000000488 -0.000002532 -0.000000495 3 9 -0.000000370 0.000001670 0.000000471 4 8 -0.000000352 0.000001691 0.000000720 5 7 0.000000062 -0.000001028 0.000003545 6 7 -0.000000032 -0.000000335 -0.000001695 7 7 -0.000000186 0.000000412 0.000004443 8 7 0.000000030 -0.000001105 0.000006284 9 7 -0.000000447 0.000002523 -0.000000845 10 6 -0.000000045 0.000000107 0.000000272 11 6 0.000000127 -0.000000382 -0.000001769 12 6 0.000000241 -0.000001417 0.000001615 13 6 -0.000000173 0.000000526 0.000000248 14 6 -0.000000155 0.000001203 -0.000003172 15 6 0.000000356 -0.000001194 -0.000001940 16 6 0.000000203 -0.000000796 -0.000000041 17 6 -0.000000420 0.000002293 0.000000778 18 6 0.000000257 -0.000001415 -0.000001974 19 6 0.000000133 -0.000000470 0.000000053 20 6 -0.000000535 0.000002714 0.000000757 21 6 0.000000402 -0.000002123 0.000004584 22 6 0.000000679 -0.000003239 -0.000002250 23 6 -0.000000263 0.000001319 0.000000387 24 6 0.000000206 -0.000000583 -0.000001704 25 6 -0.000000218 0.000000443 0.000005939 26 6 0.000000438 -0.000001578 -0.000002056 27 6 -0.000000202 0.000001255 -0.000001207 28 6 0.000000180 -0.000000765 -0.000001935 29 6 -0.000000274 0.000002019 -0.000000826 30 6 -0.000000129 0.000001051 -0.000001309 31 6 -0.000000480 0.000001797 -0.000000956 32 1 0.000000345 -0.000001483 -0.000002252 33 1 0.000000254 -0.000001629 0.000001642 34 1 0.000000513 -0.000002748 0.000001157 35 1 -0.000000385 0.000002305 -0.000002766 36 1 -0.000000266 0.000001791 -0.000003112 37 1 -0.000000052 0.000000799 -0.000004588 38 1 -0.000000383 0.000001808 0.000002065 39 1 -0.000000683 0.000003363 0.000000969 40 1 0.000000298 -0.000001559 -0.000000269 41 1 -0.000000825 0.000004082 0.000001081 42 1 0.000000544 -0.000003287 0.000004209 43 1 0.000000919 -0.000004323 -0.000002589 44 1 -0.000000447 0.000001483 0.000007030 45 1 0.000000628 -0.000002966 -0.000002604 46 1 -0.000000381 0.000001981 -0.000000798 47 1 0.000000346 -0.000001560 -0.000002176 48 1 -0.000000672 0.000003419 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007030 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000033 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= 5.46D-12 DEPred=-1.02D-11 R=-5.33D-01 Trust test=-5.33D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00120 0.00258 0.00286 0.00355 0.00526 Eigenvalues --- 0.00704 0.01014 0.01304 0.01512 0.01531 Eigenvalues --- 0.01834 0.01843 0.01982 0.02105 0.02122 Eigenvalues --- 0.02172 0.02177 0.02200 0.02212 0.02215 Eigenvalues --- 0.02228 0.02235 0.02237 0.02247 0.02268 Eigenvalues --- 0.02279 0.02304 0.02312 0.02328 0.02500 Eigenvalues --- 0.02530 0.02631 0.02965 0.03901 0.04052 Eigenvalues --- 0.04924 0.04963 0.05488 0.05587 0.05678 Eigenvalues --- 0.05699 0.05885 0.06676 0.06733 0.07181 Eigenvalues --- 0.07748 0.08249 0.08523 0.09365 0.12658 Eigenvalues --- 0.14692 0.15276 0.15561 0.15958 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16031 0.16074 0.16084 0.16636 0.17186 Eigenvalues --- 0.18008 0.19213 0.20324 0.21981 0.22236 Eigenvalues --- 0.22752 0.23014 0.23225 0.23916 0.24057 Eigenvalues --- 0.24187 0.24580 0.24806 0.24845 0.25013 Eigenvalues --- 0.25090 0.25727 0.25875 0.26488 0.27364 Eigenvalues --- 0.28216 0.28839 0.29483 0.30810 0.31638 Eigenvalues --- 0.31988 0.32646 0.33936 0.34572 0.34711 Eigenvalues --- 0.34777 0.34804 0.34998 0.35171 0.35257 Eigenvalues --- 0.35513 0.35526 0.35562 0.35596 0.35628 Eigenvalues --- 0.35707 0.35753 0.35790 0.36021 0.36205 Eigenvalues --- 0.36440 0.40423 0.42210 0.42759 0.42953 Eigenvalues --- 0.43393 0.43999 0.45465 0.46318 0.46621 Eigenvalues --- 0.46823 0.47106 0.47675 0.47891 0.48150 Eigenvalues --- 0.48726 0.49248 0.49576 0.50542 0.52240 Eigenvalues --- 0.53022 0.54166 0.55526 0.56646 0.61521 Eigenvalues --- 0.63934 0.66682 1.29776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.07101418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50206 0.49794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.288387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737067 2.564743 2 9 0 -3.544778 -1.107349 1.738464 3 9 0 -7.011342 -1.099635 -1.401414 4 8 0 -0.866041 0.263476 -1.274693 5 7 0 -2.120257 2.042333 0.700318 6 7 0 1.542523 -1.025597 0.240076 7 7 0 -1.828650 2.733622 -0.426346 8 7 0 -3.467587 3.764084 0.718022 9 7 0 8.636026 0.981169 -1.648115 10 6 0 -1.556167 -0.220561 -0.145399 11 6 0 -0.890705 -1.571308 0.260475 12 6 0 -1.423957 0.804109 1.004482 13 6 0 -3.034904 -0.459613 -0.480260 14 6 0 -0.808304 -2.532567 -0.929233 15 6 0 0.475831 -1.395611 0.874116 16 6 0 -3.959173 -0.888788 0.467921 17 6 0 -3.520966 -0.258253 -1.770970 18 6 0 2.648811 -0.981802 1.064802 19 6 0 -5.295036 -1.111717 0.193892 20 6 0 -4.854970 -0.468493 -2.098800 21 6 0 -3.099370 2.671314 1.364247 22 6 0 2.405624 -1.334667 2.360997 23 6 0 -5.718574 -0.891588 -1.105072 24 6 0 3.945436 -0.568350 0.497401 25 6 0 -2.664429 3.753304 -0.371683 26 6 0 5.125029 -0.624126 1.248508 27 6 0 4.006319 -0.107603 -0.821888 28 6 0 6.332207 -0.226247 0.702651 29 6 0 5.208902 0.291906 -1.378910 30 6 0 6.379044 0.234996 -0.616894 31 6 0 7.627754 0.647650 -1.187545 32 1 0 -1.534389 -2.011841 1.025344 33 1 0 -0.367354 1.031244 1.152857 34 1 0 -1.840867 0.414392 1.931293 35 1 0 -0.152134 -2.126627 -1.698663 36 1 0 -1.796703 -2.698747 -1.361654 37 1 0 -0.410328 -3.496119 -0.604009 38 1 0 -1.061903 1.216686 -1.354015 39 1 0 -2.822822 0.065030 -2.532462 40 1 0 -5.975419 -1.444157 0.967248 41 1 0 -5.224026 -0.310158 -3.104700 42 1 0 -3.501626 2.306769 2.298564 43 1 0 3.091895 -1.375265 3.193042 44 1 0 -2.689576 4.510778 -1.142108 45 1 0 5.107753 -0.987417 2.269343 46 1 0 3.094574 -0.065951 -1.403999 47 1 0 7.240193 -0.273895 1.292356 48 1 0 5.246021 0.649073 -2.401548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621153 4.258392 6.295939 0.000000 5 N 5.098860 3.609364 6.181581 2.939057 0.000000 6 N 2.557018 5.304006 8.710256 3.123686 4.799997 7 N 5.965162 4.731232 6.519579 2.783510 1.353620 8 N 7.173643 4.977763 6.380123 4.795123 2.186329 9 N 9.344851 12.814164 15.787043 9.536446 11.060689 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690273 2.947929 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913773 14 C 3.907560 4.078743 6.383880 2.817895 5.030543 15 C 1.746420 4.122558 7.830925 3.028295 4.311536 16 C 5.224235 1.354168 3.585332 3.732543 3.468009 17 C 6.263109 3.610770 3.609324 2.750840 3.655400 18 C 2.534896 6.231382 9.970690 4.402061 5.658821 19 C 6.523387 2.334337 2.343256 4.864555 4.503745 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974340 3.823182 6.096922 4.213009 1.339807 22 C 1.715954 5.987194 10.143481 5.145493 5.886050 23 C 7.484981 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611443 11.132778 5.194475 6.606775 25 C 7.101067 5.371563 6.595985 4.028464 2.091107 26 C 4.702330 8.697075 12.431399 6.561044 7.739812 27 C 4.972723 8.035792 11.077401 4.907405 6.668903 28 C 6.075434 9.970159 13.536624 7.480942 8.751606 29 C 6.288947 9.396959 12.299238 6.075904 7.816889 30 C 6.760020 10.287460 13.479582 7.274941 8.788608 31 C 8.189622 11.681910 14.744554 8.502926 10.026609 32 H 2.768343 2.316961 6.059561 3.303623 4.109162 33 H 3.302343 3.874602 7.430176 2.594447 2.073587 34 H 3.426758 2.292639 6.335064 3.354312 2.059989 35 H 4.375186 4.935869 6.942032 2.530220 5.197004 36 H 4.777778 3.898595 5.454466 3.106197 5.180179 37 H 3.805475 4.584559 7.067699 3.846043 5.941345 38 H 5.231094 4.596654 6.384623 0.976351 2.453995 39 H 6.480291 4.487371 4.492150 2.334600 3.854114 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873658 3.460026 6.132824 4.887690 2.128966 43 H 2.451549 6.799485 11.102270 6.189620 6.712688 44 H 8.037851 6.371218 7.086722 4.624114 3.132391 45 H 4.431610 8.669631 12.663314 7.057701 7.992832 46 H 4.903114 7.418934 10.158644 3.976395 6.005621 47 H 6.773650 10.826322 14.527371 8.519950 9.660924 48 H 7.111387 9.874354 12.421803 6.227021 8.113248 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609873 10.680508 12.642810 0.000000 10 C 3.224678 2.979996 4.502934 10.372227 0.000000 11 C 2.493755 4.459136 5.942733 10.045718 1.559517 12 C 3.568213 2.435994 3.608315 10.405329 1.545851 13 C 4.668196 3.413899 4.411656 11.817375 1.534907 14 C 3.027314 5.387648 7.030864 10.102401 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508111 4.296591 4.685448 12.907881 2.568488 17 C 5.502004 3.690971 4.730447 12.220627 2.550360 18 C 1.380567 6.006294 7.749453 6.860023 4.441387 19 C 6.838257 5.214131 5.233328 14.207310 3.858552 20 C 6.834371 4.712670 5.270107 13.576142 3.841790 21 C 6.039709 2.196551 1.321868 12.233170 3.608802 22 C 2.310579 6.499948 7.949291 7.762344 4.818614 23 C 7.385859 5.360441 5.483238 14.486430 4.323990 24 C 2.459529 6.715386 8.589038 5.385711 5.549936 25 C 6.396138 1.319570 1.353749 11.705310 4.131713 26 C 3.743323 7.901472 9.662859 4.826437 6.836974 27 C 2.835625 6.501990 8.556900 4.827242 5.604609 28 C 4.877911 8.754145 10.581065 3.505928 7.933830 29 C 4.218918 7.509760 9.577818 3.506099 6.895674 30 C 5.071038 8.581706 10.544790 2.591169 7.962248 31 C 6.470541 9.713613 11.681179 1.157571 9.283548 32 H 3.325163 4.971259 6.098607 10.933565 2.140047 33 H 2.951507 2.743603 4.155591 9.429146 2.160037 34 H 4.047358 3.307180 3.916463 11.085968 2.190176 35 H 2.800507 5.296369 7.178654 9.321626 2.831436 36 H 4.063914 5.512391 6.991787 11.066421 2.771018 37 H 3.260305 6.391626 7.987812 10.147551 3.500365 38 H 3.788402 1.936380 4.070613 9.705246 1.941835 39 H 5.285137 3.541961 4.966324 11.529379 2.717360 40 H 7.564617 6.049102 5.785941 15.040501 4.718577 41 H 7.581923 5.288360 5.856426 13.996078 4.713669 42 H 6.386350 3.225862 2.150125 12.831838 4.018105 43 H 3.353033 7.361704 8.692838 7.728322 5.838066 44 H 7.104403 2.100426 2.150102 11.873645 4.966247 45 H 4.102469 8.320250 9.925715 5.627657 7.129297 46 H 2.456169 5.747309 7.888859 5.644798 4.820515 47 H 5.842585 9.707884 11.458258 3.488539 8.913245 48 H 4.847535 7.635296 9.765345 3.488565 7.219157 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447534 5.913080 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838491 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173752 21 C 4.908805 2.534344 3.634428 6.131021 5.437111 22 C 3.915862 4.591316 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180201 6.522413 24 C 4.944726 5.565174 7.049311 5.337741 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169474 6.707356 8.342674 6.602207 4.727621 27 C 5.224440 5.801270 7.058288 5.391898 4.123074 28 C 7.360378 7.830122 9.444390 7.679131 5.974442 29 C 6.585161 7.066663 8.326625 6.662329 5.506887 30 C 7.541999 7.989967 9.440527 7.708108 6.303167 31 C 8.921024 9.314662 10.743303 9.019289 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184942 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781751 3.762086 39 H 3.769771 3.874666 2.128794 3.657340 4.961790 40 H 5.135175 5.076603 3.422168 5.610736 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035449 42 H 5.100020 2.872167 3.948742 6.410291 5.617547 43 H 4.949695 5.471050 7.202030 5.791723 3.495944 44 H 6.495764 4.466434 5.026140 7.293367 6.997885 45 H 6.352793 6.890042 8.610561 6.900588 4.854687 46 H 4.573732 5.193737 6.211181 4.641342 3.716937 47 H 8.298166 8.735700 10.428532 8.649587 6.869481 48 H 7.048110 7.490906 8.572879 6.996098 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770542 4.311577 6.817369 4.527914 4.993317 22 C 6.655312 7.304539 1.365201 8.002888 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809535 1.474491 9.261409 9.175914 25 C 4.891862 4.334080 7.260526 5.559532 5.060136 26 C 9.121518 9.165388 2.508652 10.484642 10.527539 27 C 8.106967 7.588377 2.483274 9.410380 8.960089 28 C 10.315356 10.158979 3.777489 11.672004 11.535153 29 C 9.426475 8.755968 3.761400 10.713383 10.118200 30 C 10.455546 9.979247 4.268880 11.779438 11.353150 31 C 11.805003 11.200670 5.702460 13.114963 12.565611 32 H 2.729752 3.852393 4.308329 3.955250 4.813363 33 H 4.129991 4.489636 3.627308 5.458383 5.741183 34 H 2.885647 4.120915 4.780938 4.156785 5.109399 35 H 4.551910 3.852932 4.097884 5.573262 5.002619 36 H 3.361484 3.016063 5.347727 4.144481 3.856218 37 H 4.532274 4.639143 4.297099 5.493851 5.581735 38 H 4.018288 2.897634 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711090 4.810491 7.082708 4.396819 5.373121 43 H 7.574992 8.343804 2.209195 8.910947 9.590542 44 H 5.775758 4.881632 7.971027 6.339224 5.513377 45 H 9.244674 9.555659 2.738128 10.608533 10.890630 46 H 7.344147 6.628501 2.670668 8.604211 7.989997 47 H 11.246492 11.188689 4.651204 12.611128 12.563072 48 H 9.763937 8.836341 4.628265 10.997753 10.167135 21 22 23 24 25 21 C 0.000000 22 C 6.880869 0.000000 23 C 5.064784 8.843786 0.000000 24 C 7.802317 2.535992 9.801301 0.000000 25 C 2.091251 7.685078 5.607200 7.944955 0.000000 26 C 8.860816 3.022857 11.099306 1.399540 9.080890 27 C 7.936774 3.768112 9.760552 1.398756 7.720632 28 C 9.888793 4.404176 12.203765 2.419884 9.895983 29 C 9.067187 4.948840 10.994789 2.420109 8.659395 30 C 9.985034 5.207662 12.159764 2.794542 9.706854 31 C 11.210623 6.617581 13.435049 4.228140 10.781454 32 H 4.949339 4.215001 4.827115 5.691298 6.038673 33 H 3.193498 3.840123 6.118095 4.646341 3.874324 34 H 2.645576 4.612649 5.095264 6.041782 4.138875 35 H 6.409982 4.863144 5.732620 4.903163 6.530398 36 H 6.161577 5.777404 4.325821 6.400535 6.584979 37 H 7.010151 4.625227 5.933980 5.362613 7.595333 38 H 3.695425 5.686339 5.117751 5.629169 3.157134 39 H 4.696120 7.296694 3.367186 7.442484 4.277549 40 H 5.036504 8.496847 2.160048 9.970515 6.306266 41 H 5.777095 9.441134 2.140363 9.854990 5.525635 42 H 1.080579 6.939708 5.170018 8.183473 3.150172 43 H 7.619125 1.079313 9.814892 2.940429 8.493807 44 H 3.135821 8.508938 6.193687 8.515217 1.080719 45 H 9.031190 2.725892 11.340425 2.160180 9.479255 46 H 7.315788 4.032305 8.856784 2.142823 6.987024 47 H 10.751093 5.063625 13.193137 3.402070 10.820762 48 H 9.376366 5.889390 11.147952 3.402579 8.736808 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143113 8.073154 7.520616 8.388542 33 H 5.737218 4.932099 6.831405 6.168557 7.019965 34 H 7.075904 6.483985 8.289699 7.789203 8.607692 35 H 6.228304 4.705095 7.171083 5.890013 7.028781 36 H 7.682927 6.378122 8.743786 7.617271 8.718048 37 H 6.505409 5.571022 7.606656 6.820950 7.747061 38 H 6.959874 5.265337 7.809276 6.338678 7.541535 39 H 8.828307 7.042232 9.714183 8.117312 9.400671 40 H 11.134249 10.228513 12.370569 11.558867 12.568286 41 H 11.231737 9.510600 12.167558 10.591828 11.879292 42 H 9.171256 8.481488 10.279464 9.667305 10.508081 43 H 2.911882 4.308457 4.245222 5.306969 5.283361 44 H 9.651442 8.140454 10.355439 8.957729 10.039822 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339447 3.261686 0.000000 34 H 9.971777 2.607926 1.776995 0.000000 35 H 8.275537 3.056800 4.260239 4.741854 0.000000 36 H 10.002454 2.497681 4.720025 4.531786 1.773557 37 H 9.062125 2.474144 4.856485 4.875069 1.772128 38 H 8.709860 4.038313 2.607910 3.470405 3.481983 39 H 10.552857 4.316415 4.532600 4.583820 3.554034 40 H 13.930726 4.477543 6.132900 4.634449 6.440769 41 H 13.029241 5.793652 6.596469 6.109989 5.567817 42 H 11.780014 4.913400 3.572572 2.544425 6.844847 43 H 6.622367 5.148461 4.681885 5.396945 5.917521 44 H 11.016947 6.969710 4.771450 5.191000 7.127659 45 H 4.579730 6.834840 5.941240 7.096666 6.686500 46 H 4.594105 5.578127 4.441429 5.976076 3.856725 47 H 2.673828 8.949025 7.719950 9.129492 8.186899 48 H 2.673286 8.049721 6.655060 8.309787 6.110534 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172093 4.713898 2.411614 0.000000 40 H 4.945649 6.135930 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766488 2.496798 4.293170 42 H 6.431108 7.187111 4.525689 5.368890 4.686310 43 H 6.811406 5.584012 6.681914 8.357017 9.336761 44 H 7.267921 8.342357 3.680390 4.659991 7.120913 45 H 7.986508 6.708127 7.486752 9.330542 11.168741 46 H 5.554998 4.968941 4.350168 6.025460 9.475603 47 H 9.725697 8.515246 8.840244 10.770719 13.271308 48 H 7.866971 7.239340 6.419456 8.091012 11.901727 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485731 7.604734 0.000000 44 H 5.789354 4.165970 9.320109 0.000000 45 H 11.665534 9.218130 2.251073 10.132448 0.000000 46 H 8.494182 7.927713 4.779864 7.380476 4.288990 47 H 13.217117 11.093194 4.694039 11.288048 2.451718 48 H 10.537382 10.067787 6.327530 8.914744 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720281853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 991. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2540 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 991. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000727 -0.000003528 -0.000002574 2 9 0.000000479 -0.000002520 -0.000000515 3 9 -0.000000392 0.000001671 0.000000468 4 8 -0.000000373 0.000001707 0.000000721 5 7 -0.000000006 -0.000000940 0.000003532 6 7 -0.000000102 -0.000000340 -0.000001697 7 7 -0.000000213 0.000000349 0.000004546 8 7 -0.000000063 -0.000001047 0.000006336 9 7 -0.000000482 0.000002525 -0.000000829 10 6 -0.000000072 0.000000106 0.000000302 11 6 0.000000158 -0.000000379 -0.000001751 12 6 0.000000211 -0.000001364 0.000001591 13 6 -0.000000194 0.000000521 0.000000235 14 6 -0.000000156 0.000001212 -0.000003166 15 6 0.000000360 -0.000001218 -0.000001946 16 6 0.000000261 -0.000000778 -0.000000058 17 6 -0.000000383 0.000002285 0.000000828 18 6 0.000000279 -0.000001420 -0.000001983 19 6 0.000000128 -0.000000467 0.000000073 20 6 -0.000000517 0.000002716 0.000000732 21 6 0.000000542 -0.000002276 0.000004576 22 6 0.000000674 -0.000003249 -0.000002213 23 6 -0.000000270 0.000001312 0.000000398 24 6 0.000000231 -0.000000577 -0.000001710 25 6 -0.000000135 0.000000441 0.000005832 26 6 0.000000452 -0.000001631 -0.000002066 27 6 -0.000000210 0.000001302 -0.000001192 28 6 0.000000186 -0.000000817 -0.000001939 29 6 -0.000000300 0.000002078 -0.000000819 30 6 -0.000000176 0.000001040 -0.000001286 31 6 -0.000000389 0.000001820 -0.000000996 32 1 0.000000356 -0.000001486 -0.000002262 33 1 0.000000244 -0.000001640 0.000001643 34 1 0.000000529 -0.000002743 0.000001141 35 1 -0.000000390 0.000002296 -0.000002761 36 1 -0.000000262 0.000001789 -0.000003113 37 1 -0.000000050 0.000000793 -0.000004589 38 1 -0.000000375 0.000001798 0.000002061 39 1 -0.000000690 0.000003357 0.000000964 40 1 0.000000291 -0.000001553 -0.000000268 41 1 -0.000000829 0.000004076 0.000001077 42 1 0.000000536 -0.000003269 0.000004199 43 1 0.000000926 -0.000004322 -0.000002586 44 1 -0.000000458 0.000001500 0.000007023 45 1 0.000000633 -0.000003023 -0.000002626 46 1 -0.000000397 0.000002027 -0.000000781 47 1 0.000000358 -0.000001610 -0.000002198 48 1 -0.000000677 0.000003473 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007023 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000061 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 5.41D-11 DEPred=-5.29D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00109 0.00279 0.00329 0.00469 0.00519 Eigenvalues --- 0.00733 0.01019 0.01289 0.01510 0.01549 Eigenvalues --- 0.01835 0.01840 0.01980 0.02102 0.02123 Eigenvalues --- 0.02172 0.02178 0.02196 0.02211 0.02217 Eigenvalues --- 0.02228 0.02234 0.02242 0.02247 0.02269 Eigenvalues --- 0.02280 0.02303 0.02312 0.02328 0.02495 Eigenvalues --- 0.02532 0.02622 0.02964 0.03869 0.03982 Eigenvalues --- 0.04905 0.04955 0.05449 0.05579 0.05654 Eigenvalues --- 0.05688 0.05896 0.06639 0.06726 0.07180 Eigenvalues --- 0.07700 0.08234 0.08570 0.09365 0.12541 Eigenvalues --- 0.14661 0.14989 0.15546 0.15962 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16035 0.16068 0.16083 0.16637 0.17290 Eigenvalues --- 0.17859 0.19129 0.20463 0.21978 0.22175 Eigenvalues --- 0.22751 0.22828 0.23230 0.23714 0.24037 Eigenvalues --- 0.24177 0.24584 0.24813 0.24838 0.25006 Eigenvalues --- 0.25096 0.25712 0.25898 0.26551 0.27339 Eigenvalues --- 0.27985 0.28830 0.29486 0.30864 0.31642 Eigenvalues --- 0.31987 0.32637 0.34010 0.34572 0.34709 Eigenvalues --- 0.34779 0.34804 0.35017 0.35211 0.35282 Eigenvalues --- 0.35494 0.35518 0.35564 0.35573 0.35628 Eigenvalues --- 0.35708 0.35769 0.35794 0.36018 0.36210 Eigenvalues --- 0.36456 0.40410 0.42211 0.42353 0.42794 Eigenvalues --- 0.43378 0.44225 0.45304 0.46204 0.46456 Eigenvalues --- 0.46835 0.47104 0.47657 0.47852 0.48120 Eigenvalues --- 0.48669 0.49077 0.50000 0.50562 0.52135 Eigenvalues --- 0.52739 0.54097 0.55136 0.56637 0.61529 Eigenvalues --- 0.63892 0.66270 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.26854242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36278 0.63722 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 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 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0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 -0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D88 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03535 0.00000 0.00001 0.00000 0.00001 -3.03535 D90 0.10684 0.00000 0.00001 0.00000 0.00001 0.10685 D91 0.11105 0.00000 0.00001 0.00000 0.00001 0.11105 D92 -3.02995 0.00000 0.00001 0.00000 0.00001 -3.02994 D93 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 0.00000 3.13822 D101 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01244 0.00000 0.00000 -0.00000 0.00000 0.01244 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12975 0.00000 0.00000 -0.00000 0.00000 -3.12975 D105 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 -0.00000 0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 -0.00000 0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 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=-8.835127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737073 2.564743 2 9 0 -3.544777 -1.107346 1.738466 3 9 0 -7.011343 -1.099633 -1.401411 4 8 0 -0.866041 0.263472 -1.274694 5 7 0 -2.120254 2.042333 0.700314 6 7 0 1.542521 -1.025598 0.240077 7 7 0 -1.828645 2.733620 -0.426351 8 7 0 -3.467580 3.764087 0.718016 9 7 0 8.636022 0.981180 -1.648112 10 6 0 -1.556166 -0.220563 -0.145400 11 6 0 -0.890705 -1.571310 0.260476 12 6 0 -1.423955 0.804109 1.004480 13 6 0 -3.034904 -0.459614 -0.480259 14 6 0 -0.808305 -2.532570 -0.929231 15 6 0 0.475830 -1.395614 0.874117 16 6 0 -3.959173 -0.888787 0.467923 17 6 0 -3.520967 -0.258255 -1.770970 18 6 0 2.648811 -0.981805 1.064802 19 6 0 -5.295037 -1.111715 0.193894 20 6 0 -4.854971 -0.468494 -2.098798 21 6 0 -3.099365 2.671317 1.364242 22 6 0 2.405624 -1.334672 2.360997 23 6 0 -5.718575 -0.891587 -1.105069 24 6 0 3.945435 -0.568350 0.497402 25 6 0 -2.664422 3.753303 -0.371690 26 6 0 5.125030 -0.624135 1.248505 27 6 0 4.006315 -0.107592 -0.821883 28 6 0 6.332207 -0.226253 0.702649 29 6 0 5.208898 0.291921 -1.378905 30 6 0 6.379041 0.235002 -0.616893 31 6 0 7.627751 0.647658 -1.187543 32 1 0 -1.534390 -2.011841 1.025346 33 1 0 -0.367352 1.031243 1.152854 34 1 0 -1.840865 0.414394 1.931292 35 1 0 -0.152135 -2.126632 -1.698661 36 1 0 -1.796705 -2.698750 -1.361651 37 1 0 -0.410331 -3.496123 -0.604006 38 1 0 -1.061901 1.216681 -1.354018 39 1 0 -2.822823 0.065026 -2.532462 40 1 0 -5.975420 -1.444153 0.967251 41 1 0 -5.224027 -0.310160 -3.104699 42 1 0 -3.501621 2.306774 2.298560 43 1 0 3.091896 -1.375271 3.193042 44 1 0 -2.689568 4.510776 -1.142116 45 1 0 5.107756 -0.987435 2.269337 46 1 0 3.094569 -0.065933 -1.403992 47 1 0 7.240195 -0.273908 1.292351 48 1 0 5.246015 0.649096 -2.401540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418652 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621155 4.258392 6.295939 0.000000 5 N 5.098864 3.609364 6.181582 2.939057 0.000000 6 N 2.557018 5.304004 8.710256 3.123685 4.799994 7 N 5.965165 4.731233 6.519580 2.783510 1.353620 8 N 7.173647 4.977764 6.380125 4.795123 2.186329 9 N 9.344850 12.814161 15.787041 9.536443 11.060679 10 C 3.868220 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690277 2.947929 6.374280 2.407943 1.452773 13 C 5.022898 2.366911 4.131611 2.420319 2.913774 14 C 3.907559 4.078743 6.383881 2.817894 5.030543 15 C 1.746420 4.122558 7.830925 3.028296 4.311536 16 C 5.224236 1.354168 3.585332 3.732543 3.468010 17 C 6.263110 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231381 9.970690 4.402061 5.658819 19 C 6.523387 2.334337 2.343256 4.864555 4.503746 20 C 7.400927 4.104795 2.352579 4.138416 4.649512 21 C 5.974344 3.823184 6.096923 4.213009 1.339807 22 C 1.715954 5.987194 10.143482 5.145494 5.886051 23 C 7.484982 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611441 11.132778 5.194474 6.606771 25 C 7.101071 5.371564 6.595986 4.028463 2.091107 26 C 4.702330 8.697075 12.431399 6.561045 7.739812 27 C 4.972722 8.035788 11.077400 4.907401 6.668891 28 C 6.075434 9.970159 13.536624 7.480942 8.751605 29 C 6.288947 9.396956 12.299236 6.075899 7.816876 30 C 6.760020 10.287457 13.479581 7.274938 8.788600 31 C 8.189622 11.681907 14.744553 8.502923 10.026600 32 H 2.768343 2.316961 6.059561 3.303623 4.109162 33 H 3.302347 3.874601 7.430176 2.594447 2.073587 34 H 3.426762 2.292638 6.335063 3.354312 2.059989 35 H 4.375184 4.935870 6.942033 2.530219 5.197004 36 H 4.777777 3.898596 5.454467 3.106196 5.180179 37 H 3.805472 4.584559 7.067700 3.846043 5.941345 38 H 5.231096 4.596655 6.384623 0.976351 2.453995 39 H 6.480292 4.487371 4.492150 2.334599 3.854113 40 H 6.918756 2.572204 2.608139 5.835071 5.204724 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873663 3.460027 6.132825 4.887690 2.128966 43 H 2.451549 6.799486 11.102270 6.189621 6.712691 44 H 8.037855 6.371219 7.086724 4.624113 3.132392 45 H 4.431610 8.669633 12.663314 7.057703 7.992838 46 H 4.903113 7.418929 10.158642 3.976388 6.005603 47 H 6.773650 10.826322 14.527371 8.519951 9.660925 48 H 7.111387 9.874349 12.421801 6.227015 8.113231 6 7 8 9 10 6 N 0.000000 7 N 5.093193 0.000000 8 N 6.947706 2.248898 0.000000 9 N 7.609873 10.680497 12.642797 0.000000 10 C 3.224677 2.979996 4.502934 10.372224 0.000000 11 C 2.493754 4.459135 5.942733 10.045718 1.559517 12 C 3.568210 2.435994 3.608314 10.405322 1.545850 13 C 4.668195 3.413900 4.411657 11.817372 1.534907 14 C 3.027315 5.387647 7.030864 10.102403 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508110 4.296592 4.685450 12.907878 2.568488 17 C 5.502003 3.690971 4.730447 12.220625 2.550360 18 C 1.380567 6.006291 7.749450 6.860023 4.441386 19 C 6.838256 5.214132 5.233330 14.207308 3.858552 20 C 6.834370 4.712671 5.270108 13.576140 3.841790 21 C 6.039706 2.196551 1.321868 12.233158 3.608802 22 C 2.310579 6.499950 7.949292 7.762344 4.818615 23 C 7.385858 5.360442 5.483240 14.486428 4.323990 24 C 2.459530 6.715380 8.589032 5.385710 5.549934 25 C 6.396134 1.319570 1.353749 11.705296 4.131713 26 C 3.743323 7.901472 9.662859 4.826437 6.836975 27 C 2.835626 6.501976 8.556885 4.827242 5.604604 28 C 4.877911 8.754142 10.581062 3.505928 7.933830 29 C 4.218918 7.509745 9.577801 3.506099 6.895670 30 C 5.071038 8.581697 10.544779 2.591169 7.962246 31 C 6.470541 9.713603 11.681166 1.157571 9.283545 32 H 3.325163 4.971259 6.098608 10.933565 2.140047 33 H 2.951503 2.743603 4.155591 9.429139 2.160037 34 H 4.047356 3.307180 3.916463 11.085962 2.190176 35 H 2.800507 5.296368 7.178654 9.321628 2.831436 36 H 4.063915 5.512391 6.991788 11.066424 2.771018 37 H 3.260307 6.391625 7.987813 10.147556 3.500365 38 H 3.788400 1.936380 4.070613 9.705239 1.941836 39 H 5.285136 3.541961 4.966324 11.529377 2.717360 40 H 7.564616 6.049103 5.785943 15.040498 4.718577 41 H 7.581923 5.288361 5.856427 13.996077 4.713669 42 H 6.386347 3.225862 2.150125 12.831828 4.018105 43 H 3.353034 7.361706 8.692840 7.728322 5.838067 44 H 7.104399 2.100426 2.150102 11.873629 4.966247 45 H 4.102469 8.320255 9.925721 5.627656 7.129299 46 H 2.456170 5.747288 7.888838 5.644797 4.820509 47 H 5.842585 9.707884 11.458259 3.488538 8.913245 48 H 4.847535 7.635275 9.765323 3.488565 7.219151 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447532 5.913079 4.281670 2.220235 19 C 4.428746 4.394622 2.447022 4.838491 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173752 21 C 4.908805 2.534343 3.634429 6.131021 5.437111 22 C 3.915862 4.591318 6.199823 4.752884 2.436931 23 C 5.063108 5.076351 2.789100 5.180202 6.522413 24 C 4.944726 5.565170 7.049310 5.337742 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169474 6.707356 8.342674 6.602206 4.727621 27 C 5.224441 5.801261 7.058285 5.391902 4.123074 28 C 7.360378 7.830121 9.444390 7.679131 5.974442 29 C 6.585162 7.066654 8.326622 6.662333 5.506888 30 C 7.541999 7.989961 9.440525 7.708110 6.303167 31 C 8.921024 9.314656 10.743300 9.019292 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829345 4.234781 3.124232 35 H 2.166123 4.184942 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781751 3.762086 39 H 3.769771 3.874665 2.128794 3.657340 4.961790 40 H 5.135175 5.076603 3.422168 5.610737 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100020 2.872167 3.948742 6.410292 5.617547 43 H 4.949696 5.471052 7.202030 5.791722 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997884 45 H 6.352792 6.890046 8.610562 6.900584 4.854687 46 H 4.573732 5.193724 6.211176 4.641350 3.716938 47 H 8.298166 8.735701 10.428532 8.649586 6.869481 48 H 7.048111 7.490894 8.572874 6.996105 6.137217 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770543 4.311577 6.817367 4.527915 4.993317 22 C 6.655312 7.304539 1.365202 8.002888 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809534 1.474491 9.261408 9.175913 25 C 4.891864 4.334080 7.260523 5.559534 5.060137 26 C 9.121518 9.165388 2.508652 10.484642 10.527539 27 C 8.106964 7.588375 2.483274 9.410378 8.960087 28 C 10.315355 10.158978 3.777489 11.672004 11.535153 29 C 9.426471 8.755966 3.761400 10.713381 10.118198 30 C 10.455544 9.979246 4.268880 11.779436 11.353148 31 C 11.805000 11.200668 5.702460 13.114961 12.565609 32 H 2.729751 3.852393 4.308330 3.955250 4.813362 33 H 4.129990 4.489636 3.627306 5.458383 5.741183 34 H 2.885646 4.120915 4.780937 4.156785 5.109399 35 H 4.551910 3.852933 4.097884 5.573263 5.002620 36 H 3.361485 3.016063 5.347727 4.144482 3.856218 37 H 4.532275 4.639143 4.297099 5.493851 5.581735 38 H 4.018289 2.897635 4.945039 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711091 4.810491 7.082706 4.396820 5.373121 43 H 7.574992 8.343805 2.209195 8.910948 9.590543 44 H 5.775760 4.881633 7.971024 6.339226 5.513378 45 H 9.244675 9.555660 2.738128 10.608534 10.890631 46 H 7.344143 6.628497 2.670668 8.604208 7.989994 47 H 11.246492 11.188689 4.651204 12.611128 12.563073 48 H 9.763933 8.836338 4.628265 10.997750 10.167132 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064785 8.843786 0.000000 24 C 7.802312 2.535992 9.801300 0.000000 25 C 2.091251 7.685079 5.607201 7.944950 0.000000 26 C 8.860817 3.022857 11.099307 1.399540 9.080890 27 C 7.936761 3.768112 9.760550 1.398756 7.720617 28 C 9.888791 4.404176 12.203764 2.419884 9.895980 29 C 9.067173 4.948839 10.994787 2.420109 8.659378 30 C 9.985025 5.207662 12.159763 2.794542 9.706843 31 C 11.210612 6.617581 13.435047 4.228139 10.781441 32 H 4.949341 4.215001 4.827115 5.691299 6.038673 33 H 3.193498 3.840124 6.118095 4.646337 3.874323 34 H 2.645576 4.612651 5.095263 6.041779 4.138876 35 H 6.409982 4.863143 5.732621 4.903164 6.530397 36 H 6.161578 5.777403 4.325822 6.400536 6.584979 37 H 7.010152 4.625226 5.933981 5.362616 7.595333 38 H 3.695425 5.686341 5.117752 5.629166 3.157134 39 H 4.696119 7.296694 3.367186 7.442483 4.277548 40 H 5.036505 8.496847 2.160049 9.970514 6.306268 41 H 5.777095 9.441135 2.140363 9.854990 5.525636 42 H 1.080579 6.939710 5.170018 8.183469 3.150172 43 H 7.619127 1.079313 9.814892 2.940430 8.493809 44 H 3.135821 8.508939 6.193689 8.515211 1.080719 45 H 9.031196 2.725893 11.340425 2.160180 9.479260 46 H 7.315770 4.032305 8.856781 2.142824 6.987002 47 H 10.751094 5.063625 13.193137 3.402070 10.820762 48 H 9.376346 5.889390 11.147949 3.402579 8.736785 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143113 8.073154 7.520617 8.388543 33 H 5.737219 4.932088 6.831403 6.168546 7.019959 34 H 7.075905 6.483977 8.289699 7.789195 8.607688 35 H 6.228302 4.705100 7.171082 5.890018 7.028783 36 H 7.682926 6.378126 8.743786 7.617275 8.718049 37 H 6.505407 5.571029 7.606655 6.820958 7.747065 38 H 6.959874 5.265328 7.809275 6.338669 7.541530 39 H 8.828307 7.042230 9.714183 8.117309 9.400670 40 H 11.134249 10.228510 12.370569 11.558865 12.568284 41 H 11.231738 9.510599 12.167558 10.591826 11.879291 42 H 9.171257 8.481476 10.279462 9.667291 10.508073 43 H 2.911883 4.308456 4.245223 5.306969 5.283361 44 H 9.651441 8.140438 10.355435 8.957710 10.039810 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339440 3.261686 0.000000 34 H 9.971772 2.607926 1.776995 0.000000 35 H 8.275539 3.056800 4.260238 4.741854 0.000000 36 H 10.002456 2.497681 4.720025 4.531787 1.773557 37 H 9.062129 2.474144 4.856484 4.875069 1.772128 38 H 8.709854 4.038314 2.607910 3.470405 3.481982 39 H 10.552855 4.316414 4.532601 4.583819 3.554035 40 H 13.930723 4.477542 6.132900 4.634448 6.440770 41 H 13.029240 5.793652 6.596469 6.109989 5.567818 42 H 11.780004 4.913401 3.572572 2.544426 6.844847 43 H 6.622367 5.148461 4.681887 5.396948 5.917519 44 H 11.016933 6.969711 4.771450 5.191000 7.127657 45 H 4.579730 6.834839 5.941246 7.096671 6.686496 46 H 4.594104 5.578128 4.441414 5.976064 3.856734 47 H 2.673828 8.949025 7.719951 9.129494 8.186896 48 H 2.673286 8.049722 6.655046 8.309777 6.110542 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172092 4.713898 2.411615 0.000000 40 H 4.945650 6.135931 6.050702 4.946158 0.000000 41 H 4.526600 6.290905 4.766489 2.496798 4.293170 42 H 6.431109 7.187112 4.525689 5.368890 4.686312 43 H 6.811406 5.584011 6.681916 8.357018 9.336761 44 H 7.267920 8.342357 3.680389 4.659991 7.120915 45 H 7.986504 6.708121 7.486755 9.330543 11.168742 46 H 5.555005 4.968954 4.350155 6.025456 9.475599 47 H 9.725695 8.515243 8.840244 10.770719 13.271308 48 H 7.866978 7.239351 6.419444 8.091008 11.901724 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485731 7.604737 0.000000 44 H 5.789356 4.165970 9.320111 0.000000 45 H 11.665534 9.218137 2.251075 10.132453 0.000000 46 H 8.494180 7.927696 4.779863 7.380454 4.288990 47 H 13.217117 11.093196 4.694040 11.288048 2.451718 48 H 10.537380 10.067769 6.327530 8.914718 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721477597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2487 2095. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000725 -0.000003536 -0.000002437 2 9 0.000000509 -0.000002548 -0.000000433 3 9 -0.000000302 0.000001677 0.000000486 4 8 -0.000000329 0.000001704 0.000000699 5 7 0.000000161 -0.000001104 0.000003497 6 7 0.000000183 -0.000000313 -0.000001695 7 7 -0.000000141 0.000000566 0.000004286 8 7 0.000000132 -0.000001187 0.000006184 9 7 -0.000000417 0.000002518 -0.000000861 10 6 0.000000004 0.000000131 0.000000193 11 6 0.000000105 -0.000000427 -0.000001814 12 6 0.000000267 -0.000001491 0.000001611 13 6 -0.000000091 0.000000550 0.000000299 14 6 -0.000000166 0.000001205 -0.000003165 15 6 0.000000292 -0.000001221 -0.000001910 16 6 0.000000095 -0.000000816 -0.000000021 17 6 -0.000000495 0.000002308 0.000000657 18 6 0.000000310 -0.000001415 -0.000001931 19 6 0.000000092 -0.000000470 -0.000000011 20 6 -0.000000562 0.000002699 0.000000794 21 6 0.000000168 -0.000001893 0.000004636 22 6 0.000000683 -0.000003180 -0.000002405 23 6 -0.000000265 0.000001312 0.000000405 24 6 0.000000133 -0.000000588 -0.000001707 25 6 -0.000000284 0.000000393 0.000006096 26 6 0.000000354 -0.000001543 -0.000002103 27 6 -0.000000211 0.000001206 -0.000001124 28 6 0.000000186 -0.000000754 -0.000001906 29 6 -0.000000341 0.000001986 -0.000000841 30 6 -0.000000111 0.000001037 -0.000001292 31 6 -0.000000464 0.000001816 -0.000000960 32 1 0.000000339 -0.000001492 -0.000002230 33 1 0.000000295 -0.000001627 0.000001637 34 1 0.000000491 -0.000002759 0.000001200 35 1 -0.000000381 0.000002314 -0.000002763 36 1 -0.000000279 0.000001787 -0.000003117 37 1 -0.000000049 0.000000790 -0.000004581 38 1 -0.000000414 0.000001798 0.000002100 39 1 -0.000000667 0.000003379 0.000000966 40 1 0.000000314 -0.000001557 -0.000000277 41 1 -0.000000814 0.000004082 0.000001093 42 1 0.000000537 -0.000003318 0.000004245 43 1 0.000000895 -0.000004324 -0.000002610 44 1 -0.000000437 0.000001431 0.000007068 45 1 0.000000631 -0.000002962 -0.000002580 46 1 -0.000000361 0.000001973 -0.000000799 47 1 0.000000344 -0.000001553 -0.000002174 48 1 -0.000000662 0.000003411 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007068 RMS 0.000001919 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 0.000000053 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= -4.91D-11 DEPred=-8.84D-12 R= 5.56D+00 Trust test= 5.56D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00225 0.00283 0.00348 0.00533 Eigenvalues --- 0.00715 0.01014 0.01309 0.01509 0.01533 Eigenvalues --- 0.01832 0.01845 0.01978 0.02105 0.02121 Eigenvalues --- 0.02172 0.02177 0.02199 0.02212 0.02217 Eigenvalues --- 0.02228 0.02235 0.02236 0.02249 0.02267 Eigenvalues --- 0.02279 0.02304 0.02313 0.02328 0.02501 Eigenvalues --- 0.02530 0.02621 0.02964 0.03908 0.04075 Eigenvalues --- 0.04937 0.04965 0.05490 0.05590 0.05673 Eigenvalues --- 0.05698 0.05885 0.06708 0.06733 0.07183 Eigenvalues --- 0.07746 0.08257 0.08506 0.09369 0.12701 Eigenvalues --- 0.14698 0.15323 0.15660 0.15960 0.15992 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16031 0.16074 0.16082 0.16641 0.17194 Eigenvalues --- 0.18102 0.19211 0.20250 0.21981 0.22258 Eigenvalues --- 0.22748 0.23032 0.23289 0.24019 0.24157 Eigenvalues --- 0.24193 0.24592 0.24802 0.24844 0.25017 Eigenvalues --- 0.25095 0.25744 0.25868 0.26475 0.27368 Eigenvalues --- 0.28316 0.28833 0.29484 0.30829 0.31648 Eigenvalues --- 0.32082 0.32643 0.33915 0.34571 0.34710 Eigenvalues --- 0.34779 0.34809 0.34986 0.35157 0.35271 Eigenvalues --- 0.35516 0.35525 0.35563 0.35626 0.35636 Eigenvalues --- 0.35706 0.35752 0.35790 0.36040 0.36205 Eigenvalues --- 0.36417 0.40508 0.42223 0.42781 0.43124 Eigenvalues --- 0.43543 0.43941 0.45359 0.46358 0.46504 Eigenvalues --- 0.46792 0.47103 0.47654 0.47952 0.48140 Eigenvalues --- 0.48747 0.49382 0.49704 0.50560 0.52324 Eigenvalues --- 0.53154 0.54363 0.55759 0.56664 0.61502 Eigenvalues --- 0.63924 0.66599 1.29855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.97151539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50183 0.49817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 0.00000 -0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 0.00000 -0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 -0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -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 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.900634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737064 2.564745 2 9 0 -3.544779 -1.107348 1.738464 3 9 0 -7.011340 -1.099636 -1.401417 4 8 0 -0.866040 0.263477 -1.274691 5 7 0 -2.120259 2.042334 0.700318 6 7 0 1.542523 -1.025596 0.240077 7 7 0 -1.828650 2.733623 -0.426345 8 7 0 -3.467591 3.764082 0.718019 9 7 0 8.636026 0.981167 -1.648117 10 6 0 -1.556166 -0.220560 -0.145398 11 6 0 -0.890704 -1.571307 0.260477 12 6 0 -1.423958 0.804110 1.004483 13 6 0 -3.034903 -0.459613 -0.480259 14 6 0 -0.808304 -2.532567 -0.929230 15 6 0 0.475831 -1.395610 0.874118 16 6 0 -3.959173 -0.888788 0.467921 17 6 0 -3.520964 -0.258253 -1.770971 18 6 0 2.648812 -0.981801 1.064803 19 6 0 -5.295036 -1.111717 0.193890 20 6 0 -4.854968 -0.468493 -2.098801 21 6 0 -3.099374 2.671313 1.364245 22 6 0 2.405625 -1.334665 2.360998 23 6 0 -5.718573 -0.891589 -1.105074 24 6 0 3.945437 -0.568350 0.497401 25 6 0 -2.664430 3.753304 -0.371684 26 6 0 5.125031 -0.624132 1.248505 27 6 0 4.006318 -0.107598 -0.821886 28 6 0 6.332209 -0.226253 0.702647 29 6 0 5.208901 0.291911 -1.378909 30 6 0 6.379044 0.234995 -0.616896 31 6 0 7.627754 0.647648 -1.187547 32 1 0 -1.534389 -2.011839 1.025347 33 1 0 -0.367355 1.031246 1.152859 34 1 0 -1.840868 0.414393 1.931295 35 1 0 -0.152134 -2.126628 -1.698661 36 1 0 -1.796703 -2.698748 -1.361650 37 1 0 -0.410327 -3.496119 -0.604006 38 1 0 -1.061902 1.216686 -1.354014 39 1 0 -2.822820 0.065030 -2.532462 40 1 0 -5.975420 -1.444157 0.967245 41 1 0 -5.224023 -0.310159 -3.104702 42 1 0 -3.501632 2.306767 2.298561 43 1 0 3.091897 -1.375262 3.193043 44 1 0 -2.689577 4.510778 -1.142109 45 1 0 5.107756 -0.987428 2.269339 46 1 0 3.094572 -0.065941 -1.403995 47 1 0 7.240196 -0.273906 1.292350 48 1 0 5.246019 0.649082 -2.401546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418653 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621153 4.258392 6.295939 0.000000 5 N 5.098861 3.609363 6.181581 2.939057 0.000000 6 N 2.557018 5.304006 8.710256 3.123685 4.799998 7 N 5.965162 4.731232 6.519580 2.783511 1.353620 8 N 7.173644 4.977761 6.380120 4.795122 2.186329 9 N 9.344850 12.814165 15.787041 9.536445 11.060691 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690274 2.947928 6.374280 2.407943 1.452773 13 C 5.022898 2.366911 4.131611 2.420319 2.913773 14 C 3.907560 4.078742 6.383879 2.817896 5.030543 15 C 1.746420 4.122559 7.830925 3.028295 4.311536 16 C 5.224237 1.354168 3.585332 3.732543 3.468009 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231384 9.970690 4.402060 5.658823 19 C 6.523388 2.334337 2.343256 4.864555 4.503745 20 C 7.400927 4.104795 2.352579 4.138416 4.649512 21 C 5.974341 3.823180 6.096919 4.213008 1.339807 22 C 1.715954 5.987197 10.143482 5.145492 5.886051 23 C 7.484983 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611445 11.132778 5.194474 6.606777 25 C 7.101067 5.371562 6.595984 4.028464 2.091107 26 C 4.702330 8.697078 12.431399 6.561044 7.739817 27 C 4.972723 8.035792 11.077399 4.907403 6.668902 28 C 6.075434 9.970162 13.536624 7.480942 8.751611 29 C 6.288947 9.396960 12.299236 6.075902 7.816888 30 C 6.760020 10.287461 13.479581 7.274940 8.788610 31 C 8.189622 11.681911 14.744552 8.502924 10.026611 32 H 2.768343 2.316961 6.059562 3.303624 4.109161 33 H 3.302343 3.874602 7.430176 2.594446 2.073587 34 H 3.426759 2.292639 6.335064 3.354312 2.059989 35 H 4.375185 4.935868 6.942030 2.530220 5.197004 36 H 4.777778 3.898593 5.454464 3.106199 5.180179 37 H 3.805474 4.584558 7.067698 3.846044 5.941345 38 H 5.231093 4.596654 6.384623 0.976351 2.453995 39 H 6.480291 4.487371 4.492150 2.334600 3.854113 40 H 6.918758 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873661 3.460023 6.132820 4.887689 2.128966 43 H 2.451549 6.799488 11.102271 6.189619 6.712690 44 H 8.037851 6.371217 7.086722 4.624114 3.132391 45 H 4.431610 8.669635 12.663315 7.057702 7.992839 46 H 4.903113 7.418933 10.158641 3.976391 6.005616 47 H 6.773650 10.826326 14.527371 8.519950 9.660931 48 H 7.111387 9.874353 12.421800 6.227018 8.113245 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947711 2.248898 0.000000 9 N 7.609873 10.680509 12.642814 0.000000 10 C 3.224678 2.979996 4.502933 10.372227 0.000000 11 C 2.493754 4.459136 5.942732 10.045718 1.559517 12 C 3.568214 2.435994 3.608314 10.405331 1.545851 13 C 4.668196 3.413900 4.411654 11.817374 1.534907 14 C 3.027313 5.387649 7.030863 10.102400 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508111 4.296592 4.685446 12.907881 2.568488 17 C 5.502002 3.690972 4.730444 12.220625 2.550360 18 C 1.380567 6.006294 7.749455 6.860023 4.441387 19 C 6.838257 5.214132 5.233325 14.207309 3.858552 20 C 6.834370 4.712671 5.270104 13.576139 3.841790 21 C 6.039710 2.196551 1.321868 12.233174 3.608801 22 C 2.310579 6.499948 7.949293 7.762344 4.818614 23 C 7.385858 5.360442 5.483235 14.486429 4.323990 24 C 2.459530 6.715386 8.589041 5.385710 5.549936 25 C 6.396139 1.319570 1.353749 11.705312 4.131712 26 C 3.743323 7.901476 9.662866 4.826437 6.836975 27 C 2.835626 6.501987 8.556899 4.827242 5.604608 28 C 4.877911 8.754148 10.581072 3.505928 7.933831 29 C 4.218918 7.509757 9.577818 3.506099 6.895673 30 C 5.071038 8.581706 10.544793 2.591169 7.962248 31 C 6.470541 9.713614 11.681182 1.157571 9.283548 32 H 3.325163 4.971259 6.098605 10.933565 2.140047 33 H 2.951509 2.743602 4.155592 9.429149 2.160037 34 H 4.047360 3.307180 3.916463 11.085970 2.190176 35 H 2.800506 5.296370 7.178653 9.321625 2.831435 36 H 4.063914 5.512393 6.991786 11.066421 2.771018 37 H 3.260304 6.391626 7.987811 10.147550 3.500365 38 H 3.788401 1.936381 4.070613 9.705245 1.941835 39 H 5.285135 3.541962 4.966322 11.529376 2.717360 40 H 7.564617 6.049103 5.785938 15.040501 4.718577 41 H 7.581922 5.288361 5.856424 13.996075 4.713669 42 H 6.386352 3.225862 2.150125 12.831844 4.018103 43 H 3.353034 7.361704 8.692841 7.728322 5.838066 44 H 7.104403 2.100426 2.150102 11.873646 4.966247 45 H 4.102469 8.320256 9.925725 5.627656 7.129299 46 H 2.456170 5.747302 7.888854 5.644797 4.820513 47 H 5.842585 9.707889 11.458268 3.488538 8.913246 48 H 4.847535 7.635291 9.765342 3.488565 7.219155 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482313 17 C 3.573396 3.637196 1.393821 3.638620 4.925896 18 C 3.677313 4.447536 5.913080 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838489 5.817750 20 C 4.743183 4.798096 2.435651 4.690820 6.173752 21 C 4.908804 2.534343 3.634426 6.131019 5.437112 22 C 3.915862 4.591317 6.199823 4.752884 2.436931 23 C 5.063108 5.076351 2.789100 5.180200 6.522414 24 C 4.944726 5.565176 7.049311 5.337740 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169474 6.707360 8.342674 6.602205 4.727621 27 C 5.224441 5.801270 7.058287 5.391899 4.123074 28 C 7.360378 7.830126 9.444391 7.679129 5.974442 29 C 6.585162 7.066663 8.326624 6.662330 5.506887 30 C 7.541999 7.989969 9.440527 7.708107 6.303167 31 C 8.921024 9.314664 10.743302 9.019288 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584239 34 H 2.763593 1.088427 2.829346 4.234780 3.124233 35 H 2.166123 4.184943 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769771 3.874665 2.128794 3.657339 4.961789 40 H 5.135175 5.076603 3.422168 5.610734 6.452106 41 H 5.629616 5.706793 3.420859 5.400958 7.035449 42 H 5.100018 2.872167 3.948739 6.410289 5.617548 43 H 4.949696 5.471051 7.202030 5.791723 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352792 6.890048 8.610562 6.900584 4.854687 46 H 4.573732 5.193734 6.211178 4.641345 3.716938 47 H 8.298166 8.735706 10.428533 8.649585 6.869481 48 H 7.048110 7.490905 8.572876 6.996100 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828709 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770540 4.311574 6.817372 4.527911 4.993314 22 C 6.655314 7.304539 1.365202 8.002890 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911157 7.809534 1.474491 9.261410 9.175912 25 C 4.891861 4.334079 7.260527 5.559532 5.060135 26 C 9.121519 9.165388 2.508652 10.484643 10.527538 27 C 8.106966 7.588375 2.483274 9.410379 8.960086 28 C 10.315357 10.158978 3.777489 11.672005 11.535152 29 C 9.426474 8.755966 3.761400 10.713382 10.118198 30 C 10.455546 9.979246 4.268880 11.779437 11.353148 31 C 11.805003 11.200668 5.702460 13.114962 12.565608 32 H 2.729752 3.852394 4.308329 3.955251 4.813363 33 H 4.129991 4.489636 3.627310 5.458383 5.741183 34 H 2.885647 4.120915 4.780941 4.156785 5.109399 35 H 4.551908 3.852930 4.097884 5.573260 5.002617 36 H 3.361482 3.016063 5.347727 4.144479 3.856217 37 H 4.532274 4.639143 4.297097 5.493850 5.581735 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711086 4.810487 7.082711 4.396815 5.373117 43 H 7.574994 8.343804 2.209195 8.910949 9.590543 44 H 5.775758 4.881631 7.971027 6.339224 5.513377 45 H 9.244676 9.555659 2.738128 10.608535 10.890630 46 H 7.344145 6.628498 2.670668 8.604209 7.989994 47 H 11.246494 11.188689 4.651204 12.611130 12.563072 48 H 9.763935 8.836338 4.628265 10.997751 10.167132 21 22 23 24 25 21 C 0.000000 22 C 6.880872 0.000000 23 C 5.064781 8.843787 0.000000 24 C 7.802320 2.535992 9.801301 0.000000 25 C 2.091251 7.685079 5.607199 7.944957 0.000000 26 C 8.860824 3.022857 11.099307 1.399540 9.080895 27 C 7.936774 3.768112 9.760550 1.398756 7.720629 28 C 9.888800 4.404176 12.203765 2.419884 9.895988 29 C 9.067187 4.948840 10.994787 2.420109 8.659393 30 C 9.985038 5.207662 12.159763 2.794542 9.706856 31 C 11.210627 6.617581 13.435047 4.228139 10.781456 32 H 4.949338 4.215001 4.827116 5.691298 6.038672 33 H 3.193499 3.840124 6.118095 4.646343 3.874324 34 H 2.645576 4.612651 5.095264 6.041785 4.138875 35 H 6.409981 4.863143 5.732618 4.903162 6.530398 36 H 6.161575 5.777404 4.325820 6.400534 6.584979 37 H 7.010150 4.625226 5.933980 5.362612 7.595333 38 H 3.695425 5.686339 5.117751 5.629168 3.157134 39 H 4.696118 7.296693 3.367186 7.442482 4.277548 40 H 5.036501 8.496849 2.160049 9.970516 6.306266 41 H 5.777092 9.441134 2.140363 9.854988 5.525634 42 H 1.080579 6.939712 5.170014 8.183478 3.150172 43 H 7.619128 1.079313 9.814893 2.940430 8.493808 44 H 3.135821 8.508939 6.193687 8.515218 1.080719 45 H 9.031200 2.725892 11.340425 2.160180 9.479263 46 H 7.315784 4.032305 8.856781 2.142824 6.987017 47 H 10.751102 5.063625 13.193137 3.402070 10.820769 48 H 9.376363 5.889390 11.147949 3.402579 8.736803 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143113 8.073154 7.520616 8.388542 33 H 5.737223 4.932099 6.831409 6.168557 7.019968 34 H 7.075909 6.483985 8.289704 7.789204 8.607695 35 H 6.228302 4.705097 7.171081 5.890014 7.028781 36 H 7.682926 6.378123 8.743784 7.617272 8.718047 37 H 6.505405 5.571023 7.606652 6.820951 7.747060 38 H 6.959875 5.265334 7.809277 6.338675 7.541534 39 H 8.828306 7.042229 9.714182 8.117309 9.400669 40 H 11.134251 10.228512 12.370571 11.558867 12.568286 41 H 11.231736 9.510597 12.167557 10.591824 11.879290 42 H 9.171264 8.481489 10.279472 9.667306 10.508086 43 H 2.911882 4.308457 4.245223 5.306969 5.283361 44 H 9.651447 8.140451 10.355443 8.957726 10.039823 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339450 3.261685 0.000000 34 H 9.971780 2.607925 1.776995 0.000000 35 H 8.275536 3.056800 4.260240 4.741855 0.000000 36 H 10.002453 2.497681 4.720026 4.531786 1.773557 37 H 9.062123 2.474145 4.856485 4.875069 1.772128 38 H 8.709859 4.038314 2.607909 3.470405 3.481983 39 H 10.552854 4.316415 4.532600 4.583820 3.554033 40 H 13.930726 4.477543 6.132900 4.634449 6.440767 41 H 13.029238 5.793653 6.596469 6.109989 5.567815 42 H 11.780019 4.913398 3.572573 2.544425 6.844845 43 H 6.622367 5.148461 4.681886 5.396948 5.917521 44 H 11.016948 6.969710 4.771450 5.191000 7.127659 45 H 4.579730 6.834839 5.941247 7.096672 6.686497 46 H 4.594104 5.578127 4.441426 5.976073 3.856729 47 H 2.673828 8.949025 7.719956 9.129498 8.186896 48 H 2.673286 8.049722 6.655059 8.309786 6.110537 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172094 4.713899 2.411614 0.000000 40 H 4.945647 6.135929 6.050701 4.946158 0.000000 41 H 4.526599 6.290905 4.766489 2.496798 4.293170 42 H 6.431105 7.187109 4.525689 5.368887 4.686306 43 H 6.811406 5.584012 6.681913 8.357016 9.336763 44 H 7.267921 8.342357 3.680390 4.659990 7.120912 45 H 7.986505 6.708121 7.486754 9.330541 11.168744 46 H 5.555001 4.968946 4.350162 6.025456 9.475601 47 H 9.725694 8.515241 8.840246 10.770717 13.271310 48 H 7.866974 7.239343 6.419452 8.091008 11.901726 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485731 7.604739 0.000000 44 H 5.789354 4.165970 9.320110 0.000000 45 H 11.665533 9.218142 2.251074 10.132455 0.000000 46 H 8.494178 7.927709 4.779863 7.380469 4.288990 47 H 13.217115 11.093205 4.694040 11.288055 2.451718 48 H 10.537378 10.067786 6.327530 8.914738 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720629265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3498 3071. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000740 -0.000003572 -0.000002478 2 9 0.000000511 -0.000002537 -0.000000441 3 9 -0.000000329 0.000001687 0.000000490 4 8 -0.000000348 0.000001673 0.000000689 5 7 0.000000093 -0.000001152 0.000003601 6 7 0.000000163 -0.000000261 -0.000001703 7 7 -0.000000184 0.000000520 0.000004181 8 7 0.000000222 -0.000001185 0.000006222 9 7 -0.000000379 0.000002573 -0.000000870 10 6 0.000000014 0.000000106 0.000000223 11 6 0.000000088 -0.000000396 -0.000001800 12 6 0.000000273 -0.000001522 0.000001601 13 6 -0.000000098 0.000000547 0.000000290 14 6 -0.000000160 0.000001220 -0.000003164 15 6 0.000000282 -0.000001225 -0.000001902 16 6 0.000000096 -0.000000819 -0.000000020 17 6 -0.000000482 0.000002292 0.000000670 18 6 0.000000267 -0.000001415 -0.000001951 19 6 0.000000088 -0.000000451 -0.000000007 20 6 -0.000000565 0.000002698 0.000000790 21 6 0.000000206 -0.000001866 0.000004641 22 6 0.000000693 -0.000003221 -0.000002360 23 6 -0.000000241 0.000001318 0.000000411 24 6 0.000000139 -0.000000598 -0.000001721 25 6 -0.000000331 0.000000455 0.000006086 26 6 0.000000399 -0.000001593 -0.000002101 27 6 -0.000000210 0.000001240 -0.000001129 28 6 0.000000207 -0.000000755 -0.000001979 29 6 -0.000000275 0.000002041 -0.000000798 30 6 -0.000000080 0.000001066 -0.000001305 31 6 -0.000000601 0.000001743 -0.000000904 32 1 0.000000341 -0.000001494 -0.000002240 33 1 0.000000290 -0.000001615 0.000001644 34 1 0.000000493 -0.000002756 0.000001193 35 1 -0.000000380 0.000002308 -0.000002766 36 1 -0.000000274 0.000001791 -0.000003114 37 1 -0.000000050 0.000000790 -0.000004580 38 1 -0.000000397 0.000001809 0.000002095 39 1 -0.000000662 0.000003360 0.000000963 40 1 0.000000311 -0.000001545 -0.000000275 41 1 -0.000000815 0.000004079 0.000001091 42 1 0.000000562 -0.000003305 0.000004233 43 1 0.000000900 -0.000004331 -0.000002608 44 1 -0.000000432 0.000001431 0.000007053 45 1 0.000000633 -0.000003002 -0.000002598 46 1 -0.000000375 0.000001999 -0.000000791 47 1 0.000000336 -0.000001581 -0.000002186 48 1 -0.000000678 0.000003449 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007053 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000041 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= -4.55D-12 DEPred=-4.90D-12 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00133 0.00290 0.00317 0.00414 0.00530 Eigenvalues --- 0.00717 0.01016 0.01288 0.01511 0.01526 Eigenvalues --- 0.01835 0.01840 0.01986 0.02106 0.02124 Eigenvalues --- 0.02172 0.02177 0.02195 0.02211 0.02216 Eigenvalues --- 0.02230 0.02231 0.02237 0.02249 0.02269 Eigenvalues --- 0.02280 0.02303 0.02312 0.02328 0.02491 Eigenvalues --- 0.02530 0.02645 0.02962 0.03859 0.04047 Eigenvalues --- 0.04873 0.04948 0.05427 0.05570 0.05650 Eigenvalues --- 0.05688 0.05894 0.06636 0.06728 0.07187 Eigenvalues --- 0.07732 0.08189 0.08548 0.09368 0.12370 Eigenvalues --- 0.14413 0.14789 0.15488 0.15964 0.15991 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16038 0.16073 0.16083 0.16654 0.17161 Eigenvalues --- 0.17859 0.18979 0.20284 0.21981 0.22183 Eigenvalues --- 0.22699 0.22748 0.23194 0.23680 0.24072 Eigenvalues --- 0.24187 0.24592 0.24809 0.24836 0.24997 Eigenvalues --- 0.25070 0.25715 0.25895 0.26493 0.27294 Eigenvalues --- 0.27811 0.28833 0.29488 0.30649 0.31664 Eigenvalues --- 0.31945 0.32590 0.34041 0.34571 0.34708 Eigenvalues --- 0.34789 0.34809 0.34995 0.35155 0.35258 Eigenvalues --- 0.35464 0.35517 0.35549 0.35564 0.35628 Eigenvalues --- 0.35698 0.35747 0.35765 0.36003 0.36180 Eigenvalues --- 0.36481 0.40438 0.42057 0.42232 0.42787 Eigenvalues --- 0.43359 0.44168 0.45374 0.46151 0.46474 Eigenvalues --- 0.46770 0.47107 0.47637 0.47823 0.48113 Eigenvalues --- 0.48684 0.49140 0.49511 0.50586 0.52076 Eigenvalues --- 0.52667 0.54069 0.55093 0.56623 0.61488 Eigenvalues --- 0.63815 0.66189 1.29358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.59635183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87432 0.12568 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 3.30026 0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 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2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.955749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737093 2.564734 2 9 0 -3.544770 -1.107343 1.738470 3 9 0 -7.011354 -1.099619 -1.401387 4 8 0 -0.866045 0.263458 -1.274708 5 7 0 -2.120239 2.042330 0.700304 6 7 0 1.542519 -1.025605 0.240073 7 7 0 -1.828638 2.733610 -0.426367 8 7 0 -3.467550 3.764096 0.718015 9 7 0 8.636014 0.981214 -1.648091 10 6 0 -1.556166 -0.220571 -0.145408 11 6 0 -0.890708 -1.571320 0.260467 12 6 0 -1.423945 0.804102 1.004468 13 6 0 -3.034906 -0.459617 -0.480259 14 6 0 -0.808309 -2.532579 -0.929241 15 6 0 0.475827 -1.395627 0.874110 16 6 0 -3.959172 -0.888783 0.467929 17 6 0 -3.520975 -0.258259 -1.770967 18 6 0 2.648806 -0.981813 1.064800 19 6 0 -5.295038 -1.111706 0.193908 20 6 0 -4.854983 -0.468492 -2.098788 21 6 0 -3.099337 2.671325 1.364241 22 6 0 2.405619 -1.334688 2.360992 23 6 0 -5.718583 -0.891579 -1.105054 24 6 0 3.945430 -0.568351 0.497404 25 6 0 -2.664405 3.753301 -0.371700 26 6 0 5.125022 -0.624126 1.248512 27 6 0 4.006312 -0.107593 -0.821882 28 6 0 6.332199 -0.226236 0.702660 29 6 0 5.208894 0.291927 -1.378899 30 6 0 6.379035 0.235018 -0.616882 31 6 0 7.627743 0.647684 -1.187527 32 1 0 -1.534395 -2.011850 1.025336 33 1 0 -0.367340 1.031232 1.152837 34 1 0 -1.840852 0.414391 1.931283 35 1 0 -0.152135 -2.126643 -1.698669 36 1 0 -1.796709 -2.698755 -1.361663 37 1 0 -0.410339 -3.496133 -0.604015 38 1 0 -1.061902 1.216668 -1.354032 39 1 0 -2.822834 0.065017 -2.532464 40 1 0 -5.975419 -1.444139 0.967269 41 1 0 -5.224043 -0.310159 -3.104687 42 1 0 -3.501586 2.306789 2.298565 43 1 0 3.091890 -1.375289 3.193038 44 1 0 -2.689553 4.510771 -1.142128 45 1 0 5.107747 -0.987425 2.269344 46 1 0 3.094568 -0.065942 -1.403994 47 1 0 7.240184 -0.273883 1.292366 48 1 0 5.246013 0.649102 -2.401534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418642 0.000000 3 F 8.739289 4.677174 0.000000 4 O 4.621162 4.258392 6.295939 0.000000 5 N 5.098867 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.303997 8.710258 3.123688 4.799983 7 N 5.965172 4.731231 6.519575 2.783508 1.353620 8 N 7.173647 4.977771 6.380136 4.795126 2.186329 9 N 9.344850 12.814148 15.787047 9.536442 11.060647 10 C 3.868221 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073079 6.359761 2.392443 3.842352 12 C 3.690279 2.947928 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913775 14 C 3.907557 4.078750 6.383890 2.817890 5.030543 15 C 1.746420 4.122552 7.830925 3.028300 4.311533 16 C 5.224229 1.354168 3.585332 3.732543 3.468011 17 C 6.263109 3.610770 3.609324 2.750839 3.655400 18 C 2.534895 6.231371 9.970689 4.402065 5.658807 19 C 6.523379 2.334337 2.343256 4.864555 4.503746 20 C 7.400924 4.104795 2.352579 4.138416 4.649512 21 C 5.974343 3.823191 6.096933 4.213012 1.339807 22 C 1.715954 5.987182 10.143477 5.145500 5.886045 23 C 7.484976 3.585755 1.342516 4.990994 4.981487 24 C 3.981275 7.611430 11.132779 5.194476 6.606752 25 C 7.101075 5.371566 6.595988 4.028464 2.091107 26 C 4.702330 8.697061 12.431399 6.561047 7.739789 27 C 4.972722 8.035779 11.077405 4.907402 6.668872 28 C 6.075434 9.970144 13.536625 7.480943 8.751577 29 C 6.288947 9.396946 12.299242 6.075899 7.816853 30 C 6.760020 10.287445 13.479585 7.274938 8.788573 31 C 8.189622 11.681894 14.744557 8.502921 10.026570 32 H 2.768342 2.316960 6.059557 3.303623 4.109165 33 H 3.302353 3.874601 7.430175 2.594448 2.073587 34 H 3.426760 2.292637 6.335061 3.354312 2.059989 35 H 4.375181 4.935876 6.942048 2.530216 5.197003 36 H 4.777775 3.898608 5.454479 3.106188 5.180180 37 H 3.805469 4.584563 7.067707 3.846040 5.941345 38 H 5.231103 4.596654 6.384622 0.976351 2.453994 39 H 6.480294 4.487371 4.492150 2.334599 3.854114 40 H 6.918746 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761303 5.444791 42 H 5.873658 3.460039 6.132841 4.887694 2.128966 43 H 2.451549 6.799472 11.102264 6.189628 6.712684 44 H 8.037860 6.371220 7.086724 4.624113 3.132392 45 H 4.431610 8.669617 12.663311 7.057706 7.992815 46 H 4.903113 7.418923 10.158649 3.976390 6.005588 47 H 6.773650 10.826307 14.527370 8.519951 9.660896 48 H 7.111387 9.874340 12.421809 6.227014 8.113208 6 7 8 9 10 6 N 0.000000 7 N 5.093185 0.000000 8 N 6.947694 2.248898 0.000000 9 N 7.609873 10.680470 12.642751 0.000000 10 C 3.224674 2.979994 4.502938 10.372217 0.000000 11 C 2.493755 4.459134 5.942736 10.045718 1.559517 12 C 3.568198 2.435994 3.608315 10.405297 1.545850 13 C 4.668195 3.413897 4.411665 11.817369 1.534908 14 C 3.027318 5.387644 7.030869 10.102412 2.553246 15 C 1.294894 4.904324 6.495946 8.865637 2.559135 16 C 5.508107 4.296589 4.685458 12.907872 2.568488 17 C 5.502006 3.690967 4.730457 12.220629 2.550360 18 C 1.380567 6.006285 7.749433 6.860023 4.441383 19 C 6.838255 5.214128 5.233339 14.207304 3.858552 20 C 6.834374 4.712666 5.270119 13.576147 3.841790 21 C 6.039692 2.196551 1.321868 12.233115 3.608806 22 C 2.310579 6.499950 7.949281 7.762343 4.818614 23 C 7.385860 5.360437 5.483250 14.486432 4.323990 24 C 2.459530 6.715368 8.589006 5.385710 5.549930 25 C 6.396125 1.319570 1.353749 11.705260 4.131714 26 C 3.743323 7.901456 9.662826 4.826437 6.836969 27 C 2.835625 6.501962 8.556861 4.827242 5.604600 28 C 4.877911 8.754122 10.581023 3.505928 7.933823 29 C 4.218918 7.509726 9.577770 3.506099 6.895665 30 C 5.071038 8.581675 10.544741 2.591169 7.962240 31 C 6.470541 9.713578 11.681123 1.157572 9.283537 32 H 3.325164 4.971259 6.098613 10.933566 2.140047 33 H 2.951487 2.743605 4.155588 9.429108 2.160037 34 H 4.047342 3.307181 3.916464 11.085934 2.190176 35 H 2.800510 5.296364 7.178658 9.321636 2.831436 36 H 4.063918 5.512385 6.991796 11.066432 2.771017 37 H 3.260314 6.391623 7.987817 10.147573 3.500364 38 H 3.788399 1.936378 4.070614 9.705230 1.941835 39 H 5.285141 3.541958 4.966332 11.529386 2.717360 40 H 7.564613 6.049100 5.785952 15.040493 4.718577 41 H 7.581928 5.288356 5.856438 13.996089 4.713669 42 H 6.386332 3.225862 2.150125 12.831780 4.018110 43 H 3.353034 7.361707 8.692828 7.728321 5.838066 44 H 7.104391 2.100426 2.150102 11.873595 4.966247 45 H 4.102469 8.320240 9.925688 5.627656 7.129294 46 H 2.456169 5.747278 7.888821 5.644797 4.820506 47 H 5.842585 9.707862 11.458216 3.488538 8.913238 48 H 4.847535 7.635256 9.765293 3.488565 7.219146 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909456 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818650 4.482309 17 C 3.573396 3.637196 1.393821 3.638625 4.925898 18 C 3.677313 4.447520 5.913077 4.281673 2.220235 19 C 4.428747 4.394621 2.447022 4.838500 5.817747 20 C 4.743183 4.798095 2.435651 4.690828 6.173754 21 C 4.908808 2.534344 3.634437 6.131027 5.437107 22 C 3.915862 4.591311 6.199820 4.752884 2.436930 23 C 5.063109 5.076351 2.789100 5.180210 6.522413 24 C 4.944727 5.565153 7.049308 5.337747 3.586703 25 C 5.647763 3.482866 4.230572 6.577859 6.158292 26 C 6.169475 6.707337 8.342670 6.602213 4.727622 27 C 5.224441 5.801244 7.058285 5.391907 4.123074 28 C 7.360378 7.830099 9.444386 7.679139 5.974442 29 C 6.585162 7.066634 8.326621 6.662339 5.506887 30 C 7.542000 7.989939 9.440523 7.708117 6.303167 31 C 8.921024 9.314632 10.743298 9.019300 7.718508 32 H 1.092440 2.818195 2.632068 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150934 2.584233 34 H 2.763593 1.088427 2.829345 4.234781 3.124225 35 H 2.166123 4.184939 3.545965 1.089664 2.747346 36 H 2.173305 4.243529 2.706242 1.091575 3.444015 37 H 2.164022 4.701770 4.015483 1.092057 2.717034 38 H 3.226266 2.421530 2.732427 3.781747 3.762089 39 H 3.769771 3.874665 2.128794 3.657341 4.961793 40 H 5.135176 5.076602 3.422168 5.610746 6.452101 41 H 5.629616 5.706793 3.420859 5.400965 7.035452 42 H 5.100025 2.872167 3.948754 6.410301 5.617541 43 H 4.949695 5.471046 7.202027 5.791723 3.495944 44 H 6.495764 4.466434 5.026142 7.293366 6.997884 45 H 6.352793 6.890027 8.610558 6.900592 4.854687 46 H 4.573732 5.193710 6.211178 4.641352 3.716937 47 H 8.298167 8.735678 10.428528 8.649595 6.869482 48 H 7.048111 7.490875 8.572874 6.996110 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635532 6.828712 0.000000 19 C 1.381782 2.781440 7.992496 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770552 4.311586 6.817348 4.527925 4.993327 22 C 6.655305 7.304540 1.365202 8.002881 8.564828 23 C 2.360044 2.382019 8.644629 1.383888 1.382866 24 C 7.911150 7.809538 1.474491 9.261404 9.175917 25 C 4.891866 4.334083 7.260513 5.559536 5.060139 26 C 9.121510 9.165391 2.508652 10.484636 10.527542 27 C 8.106961 7.588380 2.483274 9.410377 8.960094 28 C 10.315347 10.158981 3.777489 11.671998 11.535156 29 C 9.426468 8.755972 3.761400 10.713380 10.118206 30 C 10.455538 9.979250 4.268880 11.779432 11.353155 31 C 11.804994 11.200672 5.702460 13.114957 12.565616 32 H 2.729749 3.852389 4.308330 3.955247 4.813358 33 H 4.129990 4.489637 3.627291 5.458383 5.741183 34 H 2.885645 4.120914 4.780922 4.156783 5.109398 35 H 4.551920 3.852943 4.097886 5.573275 5.002633 36 H 3.361496 3.016065 5.347730 4.144495 3.856224 37 H 4.532279 4.639145 4.297106 5.493857 5.581740 38 H 4.018288 2.897634 4.945041 5.073153 4.216857 39 H 3.347142 1.082491 6.631366 3.863881 2.145305 40 H 2.150119 3.863748 8.637159 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711105 4.810503 7.082683 4.396835 5.373136 43 H 7.574984 8.343805 2.209195 8.910938 9.590542 44 H 5.775760 4.881634 7.971016 6.339227 5.513379 45 H 9.244666 9.555661 2.738129 10.608526 10.890632 46 H 7.344142 6.628505 2.670668 8.604209 7.990003 47 H 11.246483 11.188691 4.651205 12.611121 12.563076 48 H 9.763930 8.836345 4.628265 10.997751 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064795 8.843782 0.000000 24 C 7.802285 2.535992 9.801301 0.000000 25 C 2.091251 7.685075 5.607203 7.944932 0.000000 26 C 8.860783 3.022857 11.099305 1.399540 9.080866 27 C 7.936736 3.768112 9.760553 1.398756 7.720598 28 C 9.888752 4.404176 12.203764 2.419884 9.895951 29 C 9.067142 4.948840 10.994791 2.420109 8.659353 30 C 9.984988 5.207662 12.159765 2.794542 9.706814 31 C 11.210571 6.617580 13.435050 4.228139 10.781408 32 H 4.949347 4.215001 4.827111 5.691299 6.038676 33 H 3.193495 3.840119 6.118094 4.646315 3.874324 34 H 2.645576 4.612639 5.095262 6.041759 4.138876 35 H 6.409986 4.863142 5.732635 4.903168 6.530397 36 H 6.161587 5.777404 4.325833 6.400540 6.584979 37 H 7.010156 4.625228 5.933987 5.362626 7.595333 38 H 3.695426 5.686346 5.117751 5.629164 3.157134 39 H 4.696127 7.296699 3.367186 7.442490 4.277551 40 H 5.036515 8.496837 2.160048 9.970508 6.306270 41 H 5.777105 9.441136 2.140363 9.854997 5.525638 42 H 1.080579 6.939691 5.170034 8.183438 3.150171 43 H 7.619113 1.079313 9.814886 2.940429 8.493805 44 H 3.135821 8.508938 6.193689 8.515195 1.080719 45 H 9.031163 2.725892 11.340422 2.160180 9.479238 46 H 7.315752 4.032305 8.856787 2.142823 6.986989 47 H 10.751052 5.063624 13.193135 3.402070 10.820731 48 H 9.376317 5.889390 11.147956 3.402579 8.736761 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143113 8.073155 7.520617 8.388543 33 H 5.737195 4.932065 6.831376 6.168520 7.019931 34 H 7.075882 6.483958 8.289673 7.789174 8.607663 35 H 6.228308 4.705104 7.171089 5.890023 7.028790 36 H 7.682933 6.378129 8.743793 7.617279 8.718056 37 H 6.505421 5.571039 7.606671 6.820970 7.747080 38 H 6.959870 5.265325 7.809269 6.338664 7.541523 39 H 8.828313 7.042239 9.714190 8.117319 9.400678 40 H 11.134241 10.228508 12.370560 11.558862 12.568279 41 H 11.231744 9.510609 12.167566 10.591838 11.879302 42 H 9.171218 8.481448 10.279419 9.667257 10.508031 43 H 2.911882 4.308457 4.245222 5.306969 5.283360 44 H 9.651421 8.140421 10.355409 8.957688 10.039783 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339410 3.261690 0.000000 34 H 9.971745 2.607931 1.776995 0.000000 35 H 8.275546 3.056799 4.260232 4.741853 0.000000 36 H 10.002463 2.497682 4.720022 4.531790 1.773557 37 H 9.062145 2.474143 4.856482 4.875070 1.772129 38 H 8.709846 4.038314 2.607911 3.470405 3.481980 39 H 10.552863 4.316411 4.532601 4.583819 3.554043 40 H 13.930718 4.477540 6.132899 4.634447 6.440782 41 H 13.029251 5.793648 6.596469 6.109988 5.567832 42 H 11.779959 4.913410 3.572567 2.544426 6.844853 43 H 6.622366 5.148460 4.681883 5.396936 5.917519 44 H 11.016901 6.969712 4.771450 5.191001 7.127657 45 H 4.579730 6.834840 5.941224 7.096647 6.686502 46 H 4.594104 5.578127 4.441394 5.976050 3.856736 47 H 2.673828 8.949026 7.719923 9.129467 8.186904 48 H 2.673286 8.049722 6.655021 8.309756 6.110547 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983784 4.816385 0.000000 39 H 3.172088 4.713899 2.411614 0.000000 40 H 4.945666 6.135938 6.050701 4.946158 0.000000 41 H 4.526604 6.290909 4.766488 2.496798 4.293169 42 H 6.431123 7.187120 4.525691 5.368900 4.686327 43 H 6.811406 5.584013 6.681922 8.357022 9.336749 44 H 7.267918 8.342356 3.680389 4.659992 7.120915 45 H 7.986512 6.708136 7.486752 9.330547 11.168731 46 H 5.555006 4.968959 4.350153 6.025467 9.475600 47 H 9.725703 8.515261 8.840238 10.770725 13.271298 48 H 7.866981 7.239362 6.419438 8.091019 11.901723 41 42 43 44 45 41 H 0.000000 42 H 6.245831 0.000000 43 H 10.485732 7.604716 0.000000 44 H 5.789356 4.165970 9.320110 0.000000 45 H 11.665538 9.218097 2.251073 10.132433 0.000000 46 H 8.494192 7.927675 4.779864 7.380443 4.288990 47 H 13.217124 11.093148 4.694039 11.288019 2.451718 48 H 10.537394 10.067737 6.327530 8.914696 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626627 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7725402109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3208 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000761 -0.000003572 -0.000002404 2 9 0.000000516 -0.000002560 -0.000000385 3 9 -0.000000295 0.000001680 0.000000474 4 8 -0.000000314 0.000001740 0.000000742 5 7 0.000000215 -0.000001000 0.000003375 6 7 0.000000037 -0.000000341 -0.000001662 7 7 -0.000000232 0.000000554 0.000004517 8 7 0.000000016 -0.000001151 0.000006233 9 7 -0.000000550 0.000002465 -0.000000816 10 6 -0.000000040 0.000000167 0.000000202 11 6 0.000000167 -0.000000498 -0.000001843 12 6 0.000000243 -0.000001419 0.000001642 13 6 -0.000000087 0.000000492 0.000000365 14 6 -0.000000191 0.000001234 -0.000003128 15 6 0.000000235 -0.000001133 -0.000001996 16 6 0.000000168 -0.000000768 -0.000000182 17 6 -0.000000494 0.000002295 0.000000662 18 6 0.000000489 -0.000001422 -0.000001832 19 6 0.000000042 -0.000000476 -0.000000036 20 6 -0.000000509 0.000002705 0.000000772 21 6 0.000000209 -0.000002013 0.000004632 22 6 0.000000645 -0.000003138 -0.000002470 23 6 -0.000000315 0.000001286 0.000000480 24 6 0.000000119 -0.000000607 -0.000001705 25 6 -0.000000093 0.000000293 0.000005943 26 6 0.000000298 -0.000001536 -0.000002142 27 6 -0.000000201 0.000001201 -0.000001090 28 6 0.000000165 -0.000000832 -0.000001824 29 6 -0.000000493 0.000002022 -0.000000892 30 6 -0.000000185 0.000000999 -0.000001238 31 6 -0.000000124 0.000001943 -0.000001089 32 1 0.000000347 -0.000001493 -0.000002212 33 1 0.000000280 -0.000001647 0.000001621 34 1 0.000000505 -0.000002716 0.000001177 35 1 -0.000000386 0.000002304 -0.000002765 36 1 -0.000000285 0.000001787 -0.000003124 37 1 -0.000000045 0.000000775 -0.000004591 38 1 -0.000000413 0.000001794 0.000002050 39 1 -0.000000682 0.000003383 0.000000970 40 1 0.000000319 -0.000001555 -0.000000266 41 1 -0.000000815 0.000004080 0.000001085 42 1 0.000000520 -0.000003324 0.000004260 43 1 0.000000895 -0.000004346 -0.000002606 44 1 -0.000000464 0.000001473 0.000007065 45 1 0.000000656 -0.000002991 -0.000002577 46 1 -0.000000353 0.000002006 -0.000000801 47 1 0.000000369 -0.000001581 -0.000002179 48 1 -0.000000646 0.000003443 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007065 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000038 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= 1.18D-11 DEPred=-8.96D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00244 0.00305 0.00346 0.00540 Eigenvalues --- 0.00731 0.01015 0.01319 0.01505 0.01532 Eigenvalues --- 0.01824 0.01841 0.01985 0.02104 0.02122 Eigenvalues --- 0.02172 0.02177 0.02198 0.02211 0.02216 Eigenvalues --- 0.02229 0.02234 0.02238 0.02249 0.02268 Eigenvalues --- 0.02279 0.02304 0.02313 0.02328 0.02497 Eigenvalues --- 0.02531 0.02629 0.02959 0.03899 0.04056 Eigenvalues --- 0.04942 0.04958 0.05487 0.05588 0.05679 Eigenvalues --- 0.05703 0.05881 0.06719 0.06744 0.07172 Eigenvalues --- 0.07741 0.08235 0.08540 0.09363 0.12699 Eigenvalues --- 0.14675 0.15307 0.15532 0.15958 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16033 0.16076 0.16082 0.16643 0.17207 Eigenvalues --- 0.17975 0.19163 0.20421 0.21981 0.22163 Eigenvalues --- 0.22736 0.22919 0.23217 0.23895 0.24056 Eigenvalues --- 0.24193 0.24584 0.24808 0.24851 0.25018 Eigenvalues --- 0.25086 0.25731 0.25871 0.26488 0.27367 Eigenvalues --- 0.28171 0.28836 0.29485 0.30800 0.31669 Eigenvalues --- 0.32015 0.32630 0.34004 0.34571 0.34707 Eigenvalues --- 0.34779 0.34800 0.34979 0.35120 0.35265 Eigenvalues --- 0.35516 0.35531 0.35559 0.35612 0.35630 Eigenvalues --- 0.35704 0.35752 0.35778 0.36032 0.36197 Eigenvalues --- 0.36444 0.40585 0.42211 0.42754 0.42916 Eigenvalues --- 0.43412 0.43982 0.45416 0.46220 0.46504 Eigenvalues --- 0.46814 0.47108 0.47658 0.47910 0.48144 Eigenvalues --- 0.48693 0.49248 0.49519 0.50606 0.52217 Eigenvalues --- 0.52903 0.54225 0.55450 0.56636 0.61525 Eigenvalues --- 0.63784 0.66504 1.29920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.23881673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22556783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 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-3.13613 D102 0.01244 -0.00000 0.00000 -0.00001 -0.00001 0.01243 D103 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 0.00000 0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13199 -0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.812978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737046 2.564744 2 9 0 -3.544783 -1.107359 1.738455 3 9 0 -7.011331 -1.099638 -1.401441 4 8 0 -0.866038 0.263501 -1.274678 5 7 0 -2.120274 2.042333 0.700343 6 7 0 1.542528 -1.025592 0.240073 7 7 0 -1.828667 2.733636 -0.426311 8 7 0 -3.467627 3.764066 0.718053 9 7 0 8.636042 0.981119 -1.648136 10 6 0 -1.556167 -0.220549 -0.145392 11 6 0 -0.890700 -1.571298 0.260473 12 6 0 -1.423966 0.804111 1.004498 13 6 0 -3.034901 -0.459605 -0.480261 14 6 0 -0.808298 -2.532549 -0.929242 15 6 0 0.475835 -1.395600 0.874114 16 6 0 -3.959173 -0.888791 0.467912 17 6 0 -3.520957 -0.258239 -1.770973 18 6 0 2.648816 -0.981794 1.064800 19 6 0 -5.295034 -1.111724 0.193874 20 6 0 -4.854959 -0.468482 -2.098811 21 6 0 -3.099402 2.671294 1.364270 22 6 0 2.405626 -1.334650 2.360997 23 6 0 -5.718566 -0.891588 -1.105090 24 6 0 3.945443 -0.568351 0.497397 25 6 0 -2.664459 3.753307 -0.371645 26 6 0 5.125026 -0.624072 1.248522 27 6 0 4.006337 -0.107670 -0.821915 28 6 0 6.332207 -0.226206 0.702660 29 6 0 5.208923 0.291827 -1.378941 30 6 0 6.379055 0.234970 -0.616908 31 6 0 7.627768 0.647611 -1.187563 32 1 0 -1.534383 -2.011837 1.025340 33 1 0 -0.367364 1.031252 1.152876 34 1 0 -1.840874 0.414385 1.931307 35 1 0 -0.152133 -2.126601 -1.698672 36 1 0 -1.796698 -2.698733 -1.361660 37 1 0 -0.410314 -3.496100 -0.604025 38 1 0 -1.061909 1.216709 -1.353996 39 1 0 -2.822812 0.065052 -2.532460 40 1 0 -5.975420 -1.444172 0.967224 41 1 0 -5.224010 -0.310142 -3.104712 42 1 0 -3.501660 2.306734 2.298580 43 1 0 3.091896 -1.375249 3.193043 44 1 0 -2.689610 4.510788 -1.142063 45 1 0 5.107743 -0.987308 2.269377 46 1 0 3.094600 -0.066059 -1.404040 47 1 0 7.240185 -0.273811 1.292380 48 1 0 5.246050 0.648941 -2.401597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418655 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621143 4.258392 6.295939 0.000000 5 N 5.098846 3.609357 6.181579 2.939058 0.000000 6 N 2.557018 5.304015 8.710256 3.123687 4.800013 7 N 5.965148 4.731227 6.519577 2.783514 1.353619 8 N 7.173630 4.977745 6.380103 4.795122 2.186329 9 N 9.344852 12.814181 15.787042 9.536455 11.060735 10 C 3.868210 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073082 6.359760 2.392442 3.842351 12 C 3.690260 2.947928 6.374281 2.407942 1.452773 13 C 5.022894 2.366911 4.131612 2.420319 2.913772 14 C 3.907567 4.078741 6.383873 2.817899 5.030544 15 C 1.746421 4.122565 7.830926 3.028291 4.311538 16 C 5.224237 1.354168 3.585332 3.732543 3.468005 17 C 6.263105 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231393 9.970691 4.402059 5.658833 19 C 6.523390 2.334337 2.343256 4.864554 4.503741 20 C 7.400924 4.104794 2.352578 4.138415 4.649512 21 C 5.974327 3.823166 6.096907 4.213007 1.339807 22 C 1.715954 5.987202 10.143483 5.145484 5.886048 23 C 7.484983 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611455 11.132778 5.194476 6.606798 25 C 7.101053 5.371551 6.595973 4.028465 2.091107 26 C 4.702331 8.697080 12.431398 6.561035 7.739806 27 C 4.972724 8.035813 11.077404 4.907423 6.668969 28 C 6.075435 9.970167 13.536622 7.480937 8.751612 29 C 6.288948 9.396981 12.299239 6.075922 7.816957 30 C 6.760022 10.287475 13.479581 7.274947 8.788646 31 C 8.189623 11.681926 14.744553 8.502933 10.026652 32 H 2.768344 2.316964 6.059565 3.303624 4.109159 33 H 3.302328 3.874603 7.430177 2.594443 2.073587 34 H 3.426745 2.292641 6.335069 3.354312 2.059988 35 H 4.375194 4.935866 6.942017 2.530221 5.197005 36 H 4.777783 3.898588 5.454456 3.106207 5.180180 37 H 3.805486 4.584561 7.067696 3.846045 5.941345 38 H 5.231084 4.596652 6.384618 0.976351 2.453997 39 H 6.480285 4.487372 4.492149 2.334600 3.854116 40 H 6.918761 2.572204 2.608139 5.835070 5.204718 41 H 8.358690 5.187642 2.592095 4.761303 5.444792 42 H 5.873645 3.460004 6.132807 4.887686 2.128966 43 H 2.451548 6.799493 11.102272 6.189611 6.712685 44 H 8.037838 6.371207 7.086709 4.624116 3.132391 45 H 4.431611 8.669631 12.663312 7.057685 7.992798 46 H 4.903115 7.418962 10.158649 3.976431 6.005718 47 H 6.773650 10.826326 14.527367 8.519939 9.660913 48 H 7.111389 9.874380 12.421805 6.227049 8.113341 6 7 8 9 10 6 N 0.000000 7 N 5.093213 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680557 12.642881 0.000000 10 C 3.224684 2.979998 4.502930 10.372240 0.000000 11 C 2.493754 4.459138 5.942729 10.045717 1.559517 12 C 3.568227 2.435994 3.608314 10.405361 1.545851 13 C 4.668198 3.413899 4.411644 11.817382 1.534907 14 C 3.027309 5.387652 7.030858 10.102386 2.553246 15 C 1.294893 4.904328 6.495952 8.865637 2.559134 16 C 5.508116 4.296588 4.685430 12.907891 2.568487 17 C 5.502002 3.690973 4.730436 12.220627 2.550360 18 C 1.380567 6.006304 7.749470 6.860023 4.441389 19 C 6.838261 5.214128 5.233307 14.207317 3.858552 20 C 6.834368 4.712671 5.270092 13.576139 3.841790 21 C 6.039727 2.196551 1.321868 12.233230 3.608797 22 C 2.310578 6.499945 7.949294 7.762346 4.818611 23 C 7.385859 5.360440 5.483219 14.486432 4.323989 24 C 2.459529 6.715408 8.589070 5.385711 5.549942 25 C 6.396156 1.319570 1.353749 11.705374 4.131711 26 C 3.743325 7.901464 9.662859 4.826437 6.836971 27 C 2.835622 6.502061 8.556984 4.827242 5.604629 28 C 4.877912 8.754148 10.581079 3.505928 7.933830 29 C 4.218916 7.509834 9.577909 3.506100 6.895695 30 C 5.071038 8.581746 10.544846 2.591169 7.962259 31 C 6.470540 9.713659 11.681243 1.157571 9.283559 32 H 3.325162 4.971259 6.098599 10.933563 2.140047 33 H 2.951526 2.743602 4.155595 9.429183 2.160037 34 H 4.047371 3.307180 3.916462 11.085998 2.190178 35 H 2.800505 5.296374 7.178649 9.321614 2.831434 36 H 4.063912 5.512399 6.991779 11.066410 2.771021 37 H 3.260293 6.391630 7.987807 10.147522 3.500365 38 H 3.788411 1.936385 4.070613 9.705270 1.941835 39 H 5.285133 3.541966 4.966318 11.529377 2.717361 40 H 7.564621 6.049097 5.785918 15.040510 4.718576 41 H 7.581918 5.288362 5.856414 13.996070 4.713669 42 H 6.386367 3.225862 2.150125 12.831899 4.018097 43 H 3.353033 7.361699 8.692841 7.728326 5.838062 44 H 7.104421 2.100427 2.150101 11.873713 4.966246 45 H 4.102474 8.320213 9.925680 5.627656 7.129286 46 H 2.456163 5.747417 7.888976 5.644798 4.820549 47 H 5.842587 9.707869 11.458252 3.488538 8.913239 48 H 4.847531 7.635400 9.765469 3.488565 7.219185 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529151 0.000000 14 C 1.531735 3.905342 3.075132 0.000000 15 C 1.508258 2.909462 3.877587 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818638 4.482315 17 C 3.573395 3.637197 1.393821 3.638615 4.925893 18 C 3.677313 4.447544 5.913082 4.281668 2.220236 19 C 4.428747 4.394623 2.447023 4.838485 5.817752 20 C 4.743181 4.798097 2.435651 4.690814 6.173750 21 C 4.908800 2.534343 3.634417 6.131014 5.437113 22 C 3.915861 4.591314 6.199821 4.752887 2.436930 23 C 5.063108 5.076353 2.789100 5.180194 6.522414 24 C 4.944726 5.565191 7.049315 5.337735 3.586703 25 C 5.647761 3.482865 4.230562 6.577859 6.158296 26 C 6.169477 6.707351 8.342671 6.602217 4.727623 27 C 5.224437 5.801320 7.058301 5.391870 4.123072 28 C 7.360380 7.830126 9.444389 7.679136 5.974443 29 C 6.585158 7.066712 8.326638 6.662302 5.506886 30 C 7.541998 7.989994 9.440533 7.708096 6.303167 31 C 8.921023 9.314693 10.743310 9.019276 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584242 34 H 2.763594 1.088427 2.829350 4.234780 3.124234 35 H 2.166123 4.184944 3.545948 1.089664 2.747350 36 H 2.173305 4.243530 2.706234 1.091575 3.444015 37 H 2.164022 4.701772 4.015479 1.092057 2.717031 38 H 3.226267 2.421532 2.732424 3.781754 3.762085 39 H 3.769770 3.874668 2.128794 3.657336 4.961786 40 H 5.135176 5.076603 3.422168 5.610730 6.452109 41 H 5.629614 5.706794 3.420859 5.400951 7.035446 42 H 5.100012 2.872166 3.948729 6.410280 5.617548 43 H 4.949695 5.471047 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026134 7.293369 6.997888 45 H 6.352799 6.890016 8.610553 6.900613 4.854692 46 H 4.573725 5.193812 6.211201 4.641294 3.716934 47 H 8.298169 8.735691 10.428527 8.649600 6.869483 48 H 7.048105 7.490973 8.572897 6.996059 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828708 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159569 2.421534 0.000000 21 C 3.770526 4.311568 6.817386 4.527897 4.993306 22 C 6.655316 7.304535 1.365201 8.002892 8.564825 23 C 2.360044 2.382020 8.644631 1.383888 1.382866 24 C 7.911163 7.809533 1.474491 9.261415 9.175911 25 C 4.891851 4.334075 7.260541 5.559520 5.060128 26 C 9.121519 9.165382 2.508652 10.484644 10.527533 27 C 8.106982 7.588382 2.483274 9.410391 8.960090 28 C 10.315359 10.158973 3.777489 11.672007 11.535147 29 C 9.426489 8.755973 3.761400 10.713394 10.118201 30 C 10.455555 9.979247 4.268880 11.779444 11.353147 31 C 11.805012 11.200670 5.702461 13.114970 12.565608 32 H 2.729756 3.852396 4.308329 3.955254 4.813365 33 H 4.129991 4.489636 3.627321 5.458384 5.741182 34 H 2.885651 4.120920 4.780948 4.156790 5.109404 35 H 4.551902 3.852919 4.097887 5.573252 5.002604 36 H 3.361476 3.016061 5.347727 4.144471 3.856213 37 H 4.532275 4.639140 4.297091 5.493850 5.581732 38 H 4.018285 2.897630 4.945045 5.073150 4.216853 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833834 2.163779 8.934055 3.395327 1.083100 42 H 3.711070 4.810480 7.082725 4.396798 5.373108 43 H 7.574996 8.343800 2.209195 8.910952 9.590540 44 H 5.775748 4.881627 7.971041 6.339212 5.513369 45 H 9.244671 9.555650 2.738130 10.608532 10.890623 46 H 7.344168 6.628512 2.670667 8.604226 7.990002 47 H 11.246492 11.188680 4.651204 12.611128 12.563065 48 H 9.763956 8.836350 4.628264 10.997767 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880871 0.000000 23 C 5.064770 8.843787 0.000000 24 C 7.802347 2.535992 9.801302 0.000000 25 C 2.091251 7.685077 5.607188 7.944984 0.000000 26 C 8.860816 3.022856 11.099305 1.399540 9.080885 27 C 7.936849 3.768114 9.760557 1.398756 7.720713 28 C 9.888806 4.404176 12.203763 2.419884 9.895992 29 C 9.067267 4.948842 10.994793 2.420110 8.659482 30 C 9.985083 5.207664 12.159766 2.794542 9.706904 31 C 11.210679 6.617583 13.435050 4.228140 10.781512 32 H 4.949331 4.215001 4.827119 5.691298 6.038669 33 H 3.193502 3.840121 6.118095 4.646363 3.874325 34 H 2.645575 4.612648 5.095269 6.041799 4.138875 35 H 6.409977 4.863149 5.732607 4.903161 6.530398 36 H 6.161568 5.777405 4.325813 6.400531 6.584980 37 H 7.010145 4.625228 5.933978 5.362599 7.595333 38 H 3.695425 5.686334 5.117747 5.629180 3.157137 39 H 4.696115 7.296687 3.367186 7.442480 4.277548 40 H 5.036485 8.496853 2.160048 9.970522 6.306252 41 H 5.777086 9.441130 2.140363 9.854985 5.525628 42 H 1.080579 6.939712 5.170001 8.183503 3.150172 43 H 7.619127 1.079313 9.814893 2.940431 8.493805 44 H 3.135821 8.508937 6.193676 8.515246 1.080719 45 H 9.031158 2.725890 11.340422 2.160181 9.479217 46 H 7.315894 4.032308 8.856792 2.142823 6.987142 47 H 10.751087 5.063624 13.193133 3.402070 10.820751 48 H 9.376473 5.889393 11.147959 3.402579 8.736930 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143109 8.073155 7.520612 8.388541 33 H 5.737212 4.932160 6.831409 6.168616 7.019998 34 H 7.075900 6.484030 8.289703 7.789248 8.607718 35 H 6.228319 4.705067 7.171092 5.889986 7.028773 36 H 7.682937 6.378099 8.743792 7.617248 8.718039 37 H 6.505419 5.570973 7.606657 6.820902 7.747037 38 H 6.959866 5.265378 7.809275 6.338719 7.541555 39 H 8.828298 7.042235 9.714175 8.117314 9.400668 40 H 11.134253 10.228525 12.370574 11.558879 12.568295 41 H 11.231729 9.510597 12.167550 10.591823 11.879285 42 H 9.171258 8.481560 10.279479 9.667382 10.508130 43 H 2.911880 4.308462 4.245223 5.306975 5.283364 44 H 9.651437 8.140538 10.355448 8.957821 10.039875 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339483 3.261685 0.000000 34 H 9.971806 2.607923 1.776995 0.000000 35 H 8.275526 3.056800 4.260244 4.741856 0.000000 36 H 10.002443 2.497679 4.720029 4.531786 1.773557 37 H 9.062098 2.474146 4.856487 4.875069 1.772128 38 H 8.709882 4.038314 2.607909 3.470407 3.481984 39 H 10.552854 4.316417 4.532600 4.583824 3.554022 40 H 13.930734 4.477547 6.132901 4.634453 6.440759 41 H 13.029234 5.793655 6.596468 6.109994 5.567801 42 H 11.780070 4.913387 3.572577 2.544423 6.844838 43 H 6.622371 5.148460 4.681882 5.396943 5.917527 44 H 11.017009 6.969708 4.771451 5.191000 7.127660 45 H 4.579729 6.834846 5.941209 7.096640 6.686530 46 H 4.594104 5.578120 4.441520 5.976141 3.856672 47 H 2.673828 8.949028 7.719939 9.129484 8.186916 48 H 2.673286 8.049715 6.655138 8.309847 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816389 0.000000 39 H 3.172096 4.713896 2.411611 0.000000 40 H 4.945639 6.135930 6.050697 4.946158 0.000000 41 H 4.526595 6.290901 4.766483 2.496797 4.293170 42 H 6.431093 7.187101 4.525688 5.368884 4.686287 43 H 6.811408 5.584014 6.681908 8.357010 9.336768 44 H 7.267924 8.342358 3.680393 4.659991 7.120898 45 H 7.986532 6.708161 7.486730 9.330530 11.168743 46 H 5.554958 4.968866 4.350237 6.025469 9.475618 47 H 9.725709 8.515259 8.840233 10.770707 13.271310 48 H 7.866936 7.239274 6.419515 8.091019 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485727 7.604739 0.000000 44 H 5.789347 4.165970 9.320107 0.000000 45 H 11.665526 9.218101 2.251065 10.132408 0.000000 46 H 8.494182 7.927811 4.779870 7.380599 4.288990 47 H 13.217106 11.093192 4.694037 11.288035 2.451716 48 H 10.537379 10.067889 6.327537 8.914875 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717074085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2811 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2895 1267. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000695 -0.000003579 -0.000002707 2 9 0.000000500 -0.000002503 -0.000000593 3 9 -0.000000404 0.000001661 0.000000475 4 8 -0.000000361 0.000001683 0.000000600 5 7 -0.000000099 -0.000001242 0.000003653 6 7 0.000000359 -0.000000299 -0.000001766 7 7 0.000000012 0.000000476 0.000004126 8 7 0.000000209 -0.000001083 0.000006137 9 7 -0.000000383 0.000002565 -0.000000879 10 6 0.000000013 0.000000144 0.000000296 11 6 0.000000037 -0.000000325 -0.000001652 12 6 0.000000230 -0.000001386 0.000001497 13 6 -0.000000272 0.000000570 0.000000149 14 6 -0.000000101 0.000001104 -0.000003266 15 6 0.000000230 -0.000001280 -0.000001676 16 6 0.000000087 -0.000000879 0.000000184 17 6 -0.000000476 0.000002327 0.000000740 18 6 -0.000000004 -0.000001450 -0.000002088 19 6 0.000000262 -0.000000444 0.000000129 20 6 -0.000000625 0.000002695 0.000000807 21 6 0.000000425 -0.000002115 0.000004742 22 6 0.000000784 -0.000003181 -0.000002137 23 6 -0.000000160 0.000001366 0.000000229 24 6 0.000000232 -0.000000570 -0.000001718 25 6 -0.000000473 0.000000503 0.000006136 26 6 0.000000473 -0.000001601 -0.000002041 27 6 -0.000000258 0.000001277 -0.000001220 28 6 0.000000188 -0.000000842 -0.000001724 29 6 -0.000000344 0.000002032 -0.000000832 30 6 -0.000000150 0.000001069 -0.000001390 31 6 -0.000000508 0.000001764 -0.000000930 32 1 0.000000350 -0.000001464 -0.000002279 33 1 0.000000247 -0.000001578 0.000001677 34 1 0.000000481 -0.000002849 0.000001178 35 1 -0.000000378 0.000002330 -0.000002755 36 1 -0.000000242 0.000001817 -0.000003086 37 1 -0.000000086 0.000000827 -0.000004559 38 1 -0.000000316 0.000001851 0.000002140 39 1 -0.000000636 0.000003333 0.000001016 40 1 0.000000286 -0.000001563 -0.000000273 41 1 -0.000000844 0.000004073 0.000001084 42 1 0.000000515 -0.000003262 0.000004214 43 1 0.000000923 -0.000004302 -0.000002627 44 1 -0.000000402 0.000001424 0.000007015 45 1 0.000000630 -0.000002981 -0.000002660 46 1 -0.000000342 0.000002008 -0.000000765 47 1 0.000000370 -0.000001579 -0.000002203 48 1 -0.000000676 0.000003462 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000001924 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 0.000000051 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= -2.27D-11 DEPred=-1.81D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00285 0.00293 0.00379 0.00527 Eigenvalues --- 0.00712 0.01015 0.01302 0.01507 0.01528 Eigenvalues --- 0.01837 0.01849 0.01981 0.02102 0.02122 Eigenvalues --- 0.02172 0.02177 0.02199 0.02211 0.02215 Eigenvalues --- 0.02228 0.02234 0.02237 0.02250 0.02268 Eigenvalues --- 0.02279 0.02303 0.02313 0.02328 0.02496 Eigenvalues --- 0.02531 0.02633 0.02962 0.03884 0.04059 Eigenvalues --- 0.04923 0.04958 0.05482 0.05583 0.05672 Eigenvalues --- 0.05698 0.05891 0.06688 0.06737 0.07186 Eigenvalues --- 0.07760 0.08229 0.08555 0.09377 0.12623 Eigenvalues --- 0.14738 0.15043 0.15545 0.15957 0.15993 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16037 0.16077 0.16082 0.16648 0.17226 Eigenvalues --- 0.17932 0.19172 0.20354 0.21981 0.22240 Eigenvalues --- 0.22747 0.22955 0.23201 0.23806 0.24063 Eigenvalues --- 0.24189 0.24596 0.24810 0.24850 0.25010 Eigenvalues --- 0.25086 0.25735 0.25888 0.26489 0.27317 Eigenvalues --- 0.28107 0.28853 0.29490 0.30836 0.31690 Eigenvalues --- 0.32046 0.32624 0.34047 0.34571 0.34709 Eigenvalues --- 0.34787 0.34808 0.34998 0.35147 0.35266 Eigenvalues --- 0.35515 0.35518 0.35559 0.35584 0.35629 Eigenvalues --- 0.35703 0.35759 0.35771 0.36013 0.36192 Eigenvalues --- 0.36491 0.40510 0.42221 0.42579 0.42795 Eigenvalues --- 0.43379 0.44242 0.45505 0.46243 0.46530 Eigenvalues --- 0.46779 0.47108 0.47662 0.47870 0.48127 Eigenvalues --- 0.48714 0.49214 0.49528 0.50598 0.52189 Eigenvalues --- 0.52866 0.54182 0.55276 0.56655 0.61511 Eigenvalues --- 0.63796 0.66588 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.00553338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22927859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13180 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12055 0.00000 0.00000 0.00000 0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81663 0.00000 0.00000 0.00001 0.00001 -2.81663 D6 -0.73526 0.00000 0.00000 0.00001 0.00001 -0.73525 D7 1.38508 0.00000 0.00000 0.00001 0.00001 1.38508 D8 3.11692 0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 0.00000 0.00000 0.00001 0.00001 -0.97697 D11 1.11343 0.00000 0.00000 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0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.088202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737067 2.564740 2 9 0 -3.544776 -1.107354 1.738462 3 9 0 -7.011343 -1.099635 -1.401412 4 8 0 -0.866043 0.263478 -1.274694 5 7 0 -2.120258 2.042332 0.700319 6 7 0 1.542523 -1.025597 0.240074 7 7 0 -1.828652 2.733622 -0.426345 8 7 0 -3.467582 3.764087 0.718029 9 7 0 8.636028 0.981166 -1.648113 10 6 0 -1.556167 -0.220561 -0.145401 11 6 0 -0.890705 -1.571308 0.260472 12 6 0 -1.423958 0.804107 1.004482 13 6 0 -3.034905 -0.459613 -0.480260 14 6 0 -0.808303 -2.532565 -0.929238 15 6 0 0.475830 -1.395612 0.874114 16 6 0 -3.959173 -0.888791 0.467921 17 6 0 -3.520968 -0.258250 -1.770970 18 6 0 2.648811 -0.981801 1.064801 19 6 0 -5.295036 -1.111720 0.193892 20 6 0 -4.854973 -0.468490 -2.098799 21 6 0 -3.099366 2.671316 1.364252 22 6 0 2.405622 -1.334666 2.360996 23 6 0 -5.718576 -0.891588 -1.105071 24 6 0 3.945436 -0.568349 0.497401 25 6 0 -2.664427 3.753306 -0.371679 26 6 0 5.125027 -0.624113 1.248513 27 6 0 4.006322 -0.107615 -0.821892 28 6 0 6.332205 -0.226235 0.702656 29 6 0 5.208905 0.291893 -1.378914 30 6 0 6.379044 0.234995 -0.616894 31 6 0 7.627755 0.647647 -1.187544 32 1 0 -1.534389 -2.011842 1.025340 33 1 0 -0.367355 1.031242 1.152857 34 1 0 -1.840868 0.414389 1.931293 35 1 0 -0.152132 -2.126624 -1.698667 36 1 0 -1.796702 -2.698745 -1.361659 37 1 0 -0.410327 -3.496118 -0.604015 38 1 0 -1.061905 1.216687 -1.354015 39 1 0 -2.822825 0.065034 -2.532462 40 1 0 -5.975418 -1.444162 0.967248 41 1 0 -5.224029 -0.310154 -3.104698 42 1 0 -3.501620 2.306772 2.298570 43 1 0 3.091893 -1.375265 3.193042 44 1 0 -2.689575 4.510780 -1.142103 45 1 0 5.107749 -0.987394 2.269352 46 1 0 3.094579 -0.065972 -1.404007 47 1 0 7.240189 -0.273874 1.292365 48 1 0 5.246027 0.649049 -2.401556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621153 4.258392 6.295940 0.000000 5 N 5.098858 3.609366 6.181582 2.939057 0.000000 6 N 2.557018 5.304004 8.710257 3.123687 4.799997 7 N 5.965160 4.731233 6.519579 2.783509 1.353620 8 N 7.173639 4.977769 6.380131 4.795124 2.186329 9 N 9.344851 12.814164 15.787046 9.536449 11.060691 10 C 3.868217 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392443 3.842351 12 C 3.690271 2.947929 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913774 14 C 3.907561 4.078742 6.383882 2.817895 5.030544 15 C 1.746420 4.122556 7.830925 3.028296 4.311535 16 C 5.224233 1.354168 3.585332 3.732544 3.468011 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231380 9.970690 4.402062 5.658820 19 C 6.523384 2.334337 2.343256 4.864555 4.503747 20 C 7.400925 4.104795 2.352578 4.138417 4.649512 21 C 5.974336 3.823189 6.096929 4.213010 1.339807 22 C 1.715954 5.987191 10.143481 5.145493 5.886048 23 C 7.484980 3.585755 1.342516 4.990995 4.981487 24 C 3.981276 7.611441 11.132779 5.194476 6.606775 25 C 7.101064 5.371566 6.595989 4.028464 2.091107 26 C 4.702330 8.697071 12.431400 6.561044 7.739806 27 C 4.972723 8.035793 11.077404 4.907410 6.668911 28 C 6.075434 9.970157 13.536625 7.480942 8.751602 29 C 6.288947 9.396961 12.299241 6.075908 7.816897 30 C 6.760020 10.287459 13.479584 7.274943 8.788609 31 C 8.189622 11.681909 14.744556 8.502928 10.026611 32 H 2.768343 2.316959 6.059561 3.303623 4.109162 33 H 3.302340 3.874601 7.430176 2.594447 2.073587 34 H 3.426756 2.292638 6.335062 3.354312 2.059989 35 H 4.375186 4.935869 6.942034 2.530219 5.197004 36 H 4.777779 3.898595 5.454467 3.106196 5.180179 37 H 3.805476 4.584557 7.067700 3.846043 5.941345 38 H 5.231093 4.596655 6.384624 0.976351 2.453994 39 H 6.480291 4.487371 4.492150 2.334600 3.854113 40 H 6.918752 2.572204 2.608139 5.835071 5.204725 41 H 8.358692 5.187642 2.592095 4.761304 5.444791 42 H 5.873654 3.460034 6.132833 4.887692 2.128966 43 H 2.451549 6.799482 11.102269 6.189620 6.712686 44 H 8.037849 6.371221 7.086726 4.624113 3.132391 45 H 4.431610 8.669626 12.663313 7.057699 7.992820 46 H 4.903114 7.418937 10.158648 3.976403 6.005636 47 H 6.773650 10.826318 14.527371 8.519949 9.660916 48 H 7.111387 9.874356 12.421807 6.227028 8.113261 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947709 2.248898 0.000000 9 N 7.609872 10.680512 12.642810 0.000000 10 C 3.224679 2.979995 4.502936 10.372229 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568213 2.435994 3.608315 10.405331 1.545850 13 C 4.668197 3.413898 4.411661 11.817376 1.534908 14 C 3.027313 5.387647 7.030866 10.102399 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508111 4.296592 4.685455 12.907882 2.568488 17 C 5.502005 3.690969 4.730451 12.220630 2.550361 18 C 1.380567 6.006293 7.749449 6.860023 4.441387 19 C 6.838257 5.214131 5.233336 14.207311 3.858552 20 C 6.834372 4.712668 5.270113 13.576145 3.841790 21 C 6.039708 2.196551 1.321868 12.233169 3.608804 22 C 2.310579 6.499947 7.949286 7.762344 4.818613 23 C 7.385860 5.360441 5.483246 14.486433 4.323990 24 C 2.459529 6.715386 8.589035 5.385710 5.549936 25 C 6.396138 1.319570 1.353749 11.705312 4.131713 26 C 3.743323 7.901466 9.662848 4.826437 6.836973 27 C 2.835625 6.502000 8.556908 4.827242 5.604612 28 C 4.877911 8.754141 10.581055 3.505928 7.933830 29 C 4.218917 7.509770 9.577825 3.506099 6.895678 30 C 5.071038 8.581709 10.544788 2.591169 7.962250 31 C 6.470540 9.713617 11.681178 1.157571 9.283549 32 H 3.325163 4.971258 6.098609 10.933564 2.140047 33 H 2.951507 2.743604 4.155589 9.429149 2.160037 34 H 4.047359 3.307180 3.916463 11.085970 2.190176 35 H 2.800506 5.296368 7.178656 9.321624 2.831436 36 H 4.063914 5.512390 6.991791 11.066420 2.771018 37 H 3.260304 6.391625 7.987815 10.147549 3.500365 38 H 3.788403 1.936379 4.070614 9.705249 1.941835 39 H 5.285139 3.541959 4.966327 11.529383 2.717360 40 H 7.564616 6.049103 5.785950 15.040501 4.718577 41 H 7.581925 5.288359 5.856432 13.996082 4.713669 42 H 6.386349 3.225862 2.150125 12.831837 4.018108 43 H 3.353033 7.361703 8.692833 7.728323 5.838065 44 H 7.104402 2.100426 2.150102 11.873647 4.966247 45 H 4.102470 8.320239 9.925697 5.627656 7.129295 46 H 2.456168 5.747326 7.888875 5.644797 4.820522 47 H 5.842585 9.707877 11.458244 3.488538 8.913243 48 H 4.847534 7.635311 9.765359 3.488565 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482311 17 C 3.573397 3.637195 1.393821 3.638622 4.925897 18 C 3.677313 4.447533 5.913080 4.281670 2.220235 19 C 4.428746 4.394622 2.447022 4.838491 5.817749 20 C 4.743183 4.798095 2.435651 4.690822 6.173753 21 C 4.908806 2.534344 3.634433 6.131023 5.437110 22 C 3.915862 4.591314 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180203 6.522413 24 C 4.944726 5.565174 7.049312 5.337741 3.586703 25 C 5.647762 3.482865 4.230571 6.577860 6.158293 26 C 6.169475 6.707351 8.342673 6.602211 4.727622 27 C 5.224440 5.801277 7.058292 5.391893 4.123074 28 C 7.360379 7.830119 9.444390 7.679133 5.974443 29 C 6.585161 7.066669 8.326629 6.662325 5.506887 30 C 7.541999 7.989968 9.440529 7.708107 6.303167 31 C 8.921024 9.314664 10.743305 9.019288 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829345 4.234780 3.124231 35 H 2.166123 4.184942 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781751 3.762086 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135174 5.076603 3.422168 5.610736 6.452104 41 H 5.629616 5.706793 3.420859 5.400961 7.035450 42 H 5.100022 2.872167 3.948748 6.410295 5.617547 43 H 4.949695 5.471048 7.202029 5.791724 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997884 45 H 6.352794 6.890033 8.610559 6.900594 4.854688 46 H 4.573731 5.193749 6.211186 4.641333 3.716937 47 H 8.298167 8.735695 10.428531 8.649591 6.869482 48 H 7.048109 7.490916 8.572883 6.996091 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770549 4.311581 6.817366 4.527921 4.993322 22 C 6.655310 7.304539 1.365201 8.002886 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809537 1.474491 9.261409 9.175916 25 C 4.891866 4.334081 7.260524 5.559536 5.060138 26 C 9.121516 9.165389 2.508652 10.484641 10.527540 27 C 8.106969 7.588381 2.483274 9.410383 8.960093 28 C 10.315354 10.158980 3.777489 11.672003 11.535154 29 C 9.426477 8.755973 3.761400 10.713386 10.118205 30 C 10.455546 9.979250 4.268880 11.779439 11.353153 31 C 11.805003 11.200673 5.702460 13.114964 12.565614 32 H 2.729750 3.852393 4.308329 3.955249 4.813362 33 H 4.129990 4.489637 3.627307 5.458383 5.741183 34 H 2.885645 4.120914 4.780938 4.156783 5.109397 35 H 4.551910 3.852934 4.097885 5.573264 5.002621 36 H 3.361484 3.016064 5.347728 4.144482 3.856220 37 H 4.532274 4.639144 4.297099 5.493851 5.581737 38 H 4.018289 2.897635 4.945041 5.073155 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711098 4.810496 7.082704 4.396828 5.373128 43 H 7.574990 8.343804 2.209195 8.910945 9.590542 44 H 5.775761 4.881633 7.971025 6.339228 5.513379 45 H 9.244671 9.555658 2.738129 10.608531 10.890630 46 H 7.344151 6.628507 2.670668 8.604215 7.990002 47 H 11.246490 11.188690 4.651204 12.611126 12.563073 48 H 9.763941 8.836347 4.628265 10.997757 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064790 8.843785 0.000000 24 C 7.802314 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607203 7.944954 0.000000 26 C 8.860806 3.022857 11.099306 1.399540 9.080881 27 C 7.936781 3.768112 9.760555 1.398756 7.720641 28 C 9.888784 4.404176 12.203765 2.419884 9.895976 29 C 9.067194 4.948840 10.994792 2.420109 8.659404 30 C 9.985033 5.207662 12.159766 2.794542 9.706855 31 C 11.210622 6.617581 13.435051 4.228139 10.781455 32 H 4.949342 4.215001 4.827115 5.691298 6.038674 33 H 3.193496 3.840120 6.118094 4.646341 3.874323 34 H 2.645576 4.612648 5.095262 6.041783 4.138876 35 H 6.409984 4.863144 5.732622 4.903163 6.530398 36 H 6.161581 5.777405 4.325823 6.400535 6.584980 37 H 7.010154 4.625228 5.933981 5.362613 7.595333 38 H 3.695426 5.686339 5.117752 5.629170 3.157134 39 H 4.696122 7.296695 3.367186 7.442487 4.277549 40 H 5.036511 8.496844 2.160049 9.970514 6.306271 41 H 5.777099 9.441135 2.140363 9.854993 5.525637 42 H 1.080579 6.939703 5.170026 8.183470 3.150172 43 H 7.619120 1.079313 9.814890 2.940430 8.493803 44 H 3.135821 8.508935 6.193690 8.515216 1.080719 45 H 9.031174 2.725891 11.340423 2.160180 9.479240 46 H 7.315803 4.032306 8.856788 2.142823 6.987041 47 H 10.751080 5.063624 13.193137 3.402070 10.820751 48 H 9.376378 5.889390 11.147957 3.402579 8.736824 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143112 8.073155 7.520616 8.388542 33 H 5.737212 4.932107 6.831401 6.168564 7.019967 34 H 7.075900 6.483991 8.289697 7.789209 8.607694 35 H 6.228307 4.705090 7.171085 5.890008 7.028780 36 H 7.682930 6.378118 8.743788 7.617267 8.718047 37 H 6.505414 5.571015 7.606659 6.820943 7.747060 38 H 6.959871 5.265344 7.809275 6.338685 7.541538 39 H 8.828309 7.042237 9.714186 8.117317 9.400675 40 H 11.134247 10.228514 12.370568 11.558869 12.568286 41 H 11.231739 9.510605 12.167561 10.591833 11.879296 42 H 9.171245 8.481494 10.279454 9.667310 10.508079 43 H 2.911881 4.308458 4.245222 5.306970 5.283361 44 H 9.651434 8.140463 10.355432 8.957739 10.039823 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339449 3.261686 0.000000 34 H 9.971779 2.607926 1.776995 0.000000 35 H 8.275535 3.056800 4.260238 4.741854 0.000000 36 H 10.002452 2.497681 4.720025 4.531786 1.773557 37 H 9.062122 2.474144 4.856484 4.875069 1.772128 38 H 8.709863 4.038313 2.607910 3.470405 3.481983 39 H 10.552861 4.316415 4.532601 4.583819 3.554037 40 H 13.930726 4.477541 6.132899 4.634447 6.440770 41 H 13.029245 5.793652 6.596469 6.109988 5.567821 42 H 11.780012 4.913404 3.572569 2.544426 6.844850 43 H 6.622367 5.148461 4.681883 5.396944 5.917521 44 H 11.016949 6.969711 4.771450 5.191000 7.127658 45 H 4.579730 6.834841 5.941230 7.096658 6.686506 46 H 4.594104 5.578126 4.441444 5.976087 3.856715 47 H 2.673828 8.949026 7.719943 9.129487 8.186903 48 H 2.673286 8.049720 6.655071 8.309796 6.110527 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172094 4.713900 2.411615 0.000000 40 H 4.945650 6.135930 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293170 42 H 6.431114 7.187115 4.525690 5.368894 4.686321 43 H 6.811407 5.584013 6.681914 8.357018 9.336758 44 H 7.267921 8.342357 3.680389 4.659991 7.120917 45 H 7.986514 6.708136 7.486747 9.330542 11.168738 46 H 5.554990 4.968929 4.350181 6.025467 9.475606 47 H 9.725700 8.515252 8.840241 10.770720 13.271306 48 H 7.866965 7.239330 6.419467 8.091019 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245823 0.000000 43 H 10.485731 7.604728 0.000000 44 H 5.789356 4.165970 9.320106 0.000000 45 H 11.665535 9.218113 2.251071 10.132433 0.000000 46 H 8.494188 7.927726 4.779865 7.380494 4.288990 47 H 13.217118 11.093180 4.694038 11.288036 2.451717 48 H 10.537388 10.067798 6.327532 8.914761 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719087760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2272 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1650 985. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000747 -0.000003549 -0.000002409 2 9 0.000000521 -0.000002568 -0.000000285 3 9 -0.000000256 0.000001688 0.000000502 4 8 -0.000000401 0.000001652 0.000000745 5 7 -0.000000005 -0.000001081 0.000003815 6 7 0.000000070 -0.000000348 -0.000001705 7 7 0.000000019 0.000000620 0.000004144 8 7 0.000000144 -0.000001422 0.000006340 9 7 -0.000000562 0.000002461 -0.000000794 10 6 0.000000016 0.000000101 0.000000179 11 6 0.000000082 -0.000000414 -0.000001841 12 6 0.000000342 -0.000001596 0.000001613 13 6 0.000000021 0.000000577 0.000000286 14 6 -0.000000161 0.000001268 -0.000003150 15 6 0.000000334 -0.000001170 -0.000001972 16 6 0.000000043 -0.000000776 -0.000000224 17 6 -0.000000460 0.000002286 0.000000695 18 6 0.000000281 -0.000001397 -0.000002025 19 6 0.000000042 -0.000000478 -0.000000022 20 6 -0.000000549 0.000002696 0.000000799 21 6 0.000000076 -0.000001759 0.000004535 22 6 0.000000661 -0.000003216 -0.000002306 23 6 -0.000000325 0.000001286 0.000000446 24 6 0.000000188 -0.000000575 -0.000001713 25 6 -0.000000351 0.000000488 0.000006059 26 6 0.000000320 -0.000001566 -0.000002110 27 6 -0.000000235 0.000001191 -0.000001069 28 6 0.000000188 -0.000000792 -0.000001819 29 6 -0.000000407 0.000002004 -0.000000916 30 6 -0.000000229 0.000001002 -0.000001227 31 6 -0.000000113 0.000001944 -0.000001123 32 1 0.000000370 -0.000001510 -0.000002231 33 1 0.000000302 -0.000001622 0.000001638 34 1 0.000000508 -0.000002701 0.000001173 35 1 -0.000000399 0.000002293 -0.000002747 36 1 -0.000000268 0.000001785 -0.000003117 37 1 -0.000000044 0.000000781 -0.000004586 38 1 -0.000000410 0.000001787 0.000002070 39 1 -0.000000659 0.000003394 0.000000962 40 1 0.000000320 -0.000001553 -0.000000287 41 1 -0.000000815 0.000004084 0.000001084 42 1 0.000000592 -0.000003308 0.000004128 43 1 0.000000895 -0.000004328 -0.000002594 44 1 -0.000000424 0.000001451 0.000007038 45 1 0.000000637 -0.000002935 -0.000002576 46 1 -0.000000370 0.000001960 -0.000000810 47 1 0.000000362 -0.000001531 -0.000002179 48 1 -0.000000639 0.000003400 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007038 RMS 0.000001920 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 0.000000073 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= 3.64D-12 DEPred=-1.09D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00258 0.00297 0.00360 0.00545 Eigenvalues --- 0.00710 0.01014 0.01317 0.01503 0.01533 Eigenvalues --- 0.01829 0.01846 0.01981 0.02105 0.02121 Eigenvalues --- 0.02172 0.02178 0.02198 0.02212 0.02216 Eigenvalues --- 0.02229 0.02234 0.02236 0.02251 0.02268 Eigenvalues --- 0.02280 0.02304 0.02313 0.02328 0.02497 Eigenvalues --- 0.02530 0.02634 0.02962 0.03901 0.04148 Eigenvalues --- 0.04959 0.04985 0.05506 0.05592 0.05680 Eigenvalues --- 0.05751 0.05888 0.06719 0.06794 0.07187 Eigenvalues --- 0.07809 0.08234 0.08561 0.09378 0.12712 Eigenvalues --- 0.14840 0.15311 0.15568 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16044 0.16078 0.16092 0.16651 0.17205 Eigenvalues --- 0.18099 0.19204 0.20306 0.21981 0.22296 Eigenvalues --- 0.22744 0.23131 0.23276 0.23969 0.24137 Eigenvalues --- 0.24192 0.24630 0.24807 0.24853 0.25016 Eigenvalues --- 0.25126 0.25749 0.25873 0.26454 0.27341 Eigenvalues --- 0.28176 0.28862 0.29493 0.30778 0.31740 Eigenvalues --- 0.32205 0.32668 0.34093 0.34571 0.34709 Eigenvalues --- 0.34791 0.34820 0.35003 0.35181 0.35281 Eigenvalues --- 0.35515 0.35539 0.35558 0.35616 0.35630 Eigenvalues --- 0.35711 0.35772 0.35778 0.36020 0.36192 Eigenvalues --- 0.36509 0.40524 0.42210 0.42777 0.42969 Eigenvalues --- 0.43425 0.44194 0.45518 0.46408 0.46731 Eigenvalues --- 0.46794 0.47117 0.47666 0.47925 0.48143 Eigenvalues --- 0.48793 0.49545 0.49598 0.50577 0.52727 Eigenvalues --- 0.53069 0.54502 0.55623 0.56685 0.61559 Eigenvalues --- 0.63750 0.66903 1.30010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.28925741D-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: 0.26262 0.73738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.168580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737060 2.564738 2 9 0 -3.544778 -1.107361 1.738457 3 9 0 -7.011340 -1.099634 -1.401424 4 8 0 -0.866042 0.263491 -1.274688 5 7 0 -2.120265 2.042331 0.700334 6 7 0 1.542525 -1.025595 0.240071 7 7 0 -1.828660 2.733628 -0.426326 8 7 0 -3.467599 3.764078 0.718050 9 7 0 8.636036 0.981141 -1.648123 10 6 0 -1.556168 -0.220556 -0.145398 11 6 0 -0.890703 -1.571304 0.260468 12 6 0 -1.423961 0.804107 1.004490 13 6 0 -3.034904 -0.459609 -0.480262 14 6 0 -0.808300 -2.532555 -0.929246 15 6 0 0.475832 -1.395608 0.874110 16 6 0 -3.959173 -0.888792 0.467916 17 6 0 -3.520966 -0.258241 -1.770971 18 6 0 2.648813 -0.981798 1.064799 19 6 0 -5.295035 -1.111723 0.193883 20 6 0 -4.854969 -0.468482 -2.098804 21 6 0 -3.099380 2.671305 1.364268 22 6 0 2.405623 -1.334661 2.360994 23 6 0 -5.718573 -0.891586 -1.105079 24 6 0 3.945439 -0.568350 0.497399 25 6 0 -2.664442 3.753307 -0.371656 26 6 0 5.125022 -0.624073 1.248525 27 6 0 4.006333 -0.107661 -0.821910 28 6 0 6.332202 -0.226201 0.702666 29 6 0 5.208918 0.291841 -1.378934 30 6 0 6.379050 0.234982 -0.616900 31 6 0 7.627762 0.647628 -1.187552 32 1 0 -1.534386 -2.011842 1.025335 33 1 0 -0.367359 1.031244 1.152867 34 1 0 -1.840871 0.414382 1.931299 35 1 0 -0.152131 -2.126610 -1.698674 36 1 0 -1.796699 -2.698736 -1.361667 37 1 0 -0.410321 -3.496109 -0.604028 38 1 0 -1.061907 1.216699 -1.354005 39 1 0 -2.822822 0.065048 -2.532460 40 1 0 -5.975418 -1.444170 0.967237 41 1 0 -5.224024 -0.310141 -3.104703 42 1 0 -3.501633 2.306753 2.298582 43 1 0 3.091893 -1.375261 3.193040 44 1 0 -2.689591 4.510786 -1.142076 45 1 0 5.107738 -0.987315 2.269378 46 1 0 3.094596 -0.066049 -1.404035 47 1 0 7.240181 -0.273808 1.292386 48 1 0 5.246046 0.648961 -2.401588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098850 3.609363 6.181580 2.939057 0.000000 6 N 2.557018 5.304008 8.710258 3.123689 4.800005 7 N 5.965153 4.731231 6.519577 2.783511 1.353620 8 N 7.173631 4.977762 6.380122 4.795124 2.186329 9 N 9.344852 12.814171 15.787047 9.536454 11.060714 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842351 12 C 3.690264 2.947928 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907565 4.078741 6.383879 2.817896 5.030544 15 C 1.746420 4.122558 7.830925 3.028294 4.311536 16 C 5.224232 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231384 9.970691 4.402061 5.658825 19 C 6.523384 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649511 21 C 5.974328 3.823182 6.096923 4.213010 1.339807 22 C 1.715954 5.987193 10.143481 5.145489 5.886045 23 C 7.484979 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611446 11.132780 5.194478 6.606785 25 C 7.101057 5.371561 6.595982 4.028465 2.091107 26 C 4.702330 8.697071 12.431398 6.561038 7.739794 27 C 4.972724 8.035805 11.077408 4.907423 6.668950 28 C 6.075434 9.970157 13.536624 7.480939 8.751597 29 C 6.288948 9.396972 12.299244 6.075921 7.816937 30 C 6.760021 10.287466 13.479585 7.274947 8.788628 31 C 8.189623 11.681916 14.744557 8.502933 10.026632 32 H 2.768343 2.316960 6.059562 3.303623 4.109161 33 H 3.302332 3.874602 7.430176 2.594446 2.073587 34 H 3.426748 2.292639 6.335064 3.354312 2.059989 35 H 4.375190 4.935868 6.942030 2.530220 5.197005 36 H 4.777781 3.898593 5.454464 3.106199 5.180179 37 H 3.805482 4.584558 7.067699 3.846044 5.941345 38 H 5.231087 4.596654 6.384622 0.976351 2.453996 39 H 6.480288 4.487371 4.492150 2.334601 3.854114 40 H 6.918753 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761304 5.444791 42 H 5.873646 3.460026 6.132826 4.887691 2.128966 43 H 2.451548 6.799484 11.102269 6.189616 6.712683 44 H 8.037841 6.371216 7.086719 4.624115 3.132391 45 H 4.431611 8.669621 12.663311 7.057688 7.992790 46 H 4.903115 7.418954 10.158654 3.976428 6.005699 47 H 6.773650 10.826316 14.527368 8.519941 9.660899 48 H 7.111388 9.874372 12.421812 6.227047 8.113319 6 7 8 9 10 6 N 0.000000 7 N 5.093205 0.000000 8 N 6.947717 2.248898 0.000000 9 N 7.609872 10.680537 12.642843 0.000000 10 C 3.224682 2.979996 4.502934 10.372235 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568219 2.435994 3.608314 10.405347 1.545851 13 C 4.668198 3.413898 4.411656 11.817381 1.534907 14 C 3.027311 5.387648 7.030864 10.102392 2.553246 15 C 1.294894 4.904326 6.495950 8.865637 2.559134 16 C 5.508113 4.296590 4.685447 12.907887 2.568488 17 C 5.502005 3.690969 4.730447 12.220632 2.550360 18 C 1.380567 6.006298 7.749456 6.860023 4.441388 19 C 6.838259 5.214129 5.233327 14.207315 3.858552 20 C 6.834372 4.712668 5.270107 13.576146 3.841790 21 C 6.039716 2.196551 1.321868 12.233198 3.608802 22 C 2.310579 6.499944 7.949285 7.762345 4.818611 23 C 7.385860 5.360439 5.483237 14.486435 4.323990 24 C 2.459530 6.715397 8.589049 5.385711 5.549939 25 C 6.396146 1.319570 1.353749 11.705344 4.131713 26 C 3.743325 7.901455 9.662837 4.826437 6.836969 27 C 2.835623 6.502043 8.556956 4.827242 5.604626 28 C 4.877912 8.754136 10.581052 3.505928 7.933828 29 C 4.218916 7.509814 9.577877 3.506099 6.895691 30 C 5.071038 8.581729 10.544814 2.591169 7.962255 31 C 6.470540 9.713640 11.681208 1.157571 9.283555 32 H 3.325163 4.971258 6.098606 10.933564 2.140047 33 H 2.951515 2.743604 4.155591 9.429166 2.160037 34 H 4.047364 3.307180 3.916463 11.085984 2.190177 35 H 2.800505 5.296370 7.178655 9.321617 2.831436 36 H 4.063913 5.512392 6.991788 11.066414 2.771018 37 H 3.260300 6.391626 7.987813 10.147536 3.500365 38 H 3.788407 1.936381 4.070614 9.705261 1.941835 39 H 5.285138 3.541960 4.966325 11.529384 2.717360 40 H 7.564618 6.049100 5.785940 15.040506 4.718576 41 H 7.581924 5.288358 5.856427 13.996081 4.713669 42 H 6.386356 3.225862 2.150125 12.831864 4.018105 43 H 3.353033 7.361700 8.692831 7.728325 5.838063 44 H 7.104411 2.100426 2.150102 11.873682 4.966247 45 H 4.102474 8.320208 9.925662 5.627656 7.129285 46 H 2.456164 5.747396 7.888950 5.644797 4.820544 47 H 5.842587 9.707859 11.458225 3.488538 8.913237 48 H 4.847532 7.635376 9.765434 3.488565 7.219180 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447537 5.913081 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838489 5.817750 20 C 4.743183 4.798096 2.435651 4.690820 6.173752 21 C 4.908804 2.534343 3.634428 6.131021 5.437111 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180200 6.522414 24 C 4.944727 5.565181 7.049314 5.337739 3.586703 25 C 5.647762 3.482866 4.230568 6.577860 6.158294 26 C 6.169477 6.707342 8.342670 6.602220 4.727623 27 C 5.224438 5.801306 7.058301 5.391876 4.123073 28 C 7.360380 7.830115 9.444388 7.679139 5.974444 29 C 6.585159 7.066698 8.326638 6.662308 5.506886 30 C 7.541999 7.989981 9.440533 7.708101 6.303167 31 C 8.921024 9.314679 10.743309 9.019281 7.718508 32 H 1.092440 2.818190 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184943 3.545955 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732426 3.781752 3.762086 39 H 3.769772 3.874666 2.128794 3.657340 4.961790 40 H 5.135174 5.076602 3.422168 5.610734 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035449 42 H 5.100019 2.872167 3.948743 6.410291 5.617547 43 H 4.949695 5.471045 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026138 7.293368 6.997886 45 H 6.352799 6.890010 8.610552 6.900614 4.854692 46 H 4.573726 5.193797 6.211201 4.641302 3.716934 47 H 8.298169 8.735682 10.428526 8.649603 6.869483 48 H 7.048106 7.490957 8.572896 6.996066 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770542 4.311578 6.817372 4.527914 4.993318 22 C 6.655311 7.304537 1.365202 8.002887 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809537 1.474491 9.261412 9.175915 25 C 4.891861 4.334079 7.260530 5.559530 5.060134 26 C 9.121514 9.165386 2.508652 10.484640 10.527537 27 C 8.106978 7.588387 2.483274 9.410390 8.960096 28 C 10.315354 10.158977 3.777489 11.672003 11.535152 29 C 9.426486 8.755978 3.761400 10.713393 10.118208 30 C 10.455551 9.979252 4.268880 11.779442 11.353153 31 C 11.805008 11.200675 5.702461 13.114968 12.565614 32 H 2.729752 3.852394 4.308329 3.955250 4.813363 33 H 4.129990 4.489636 3.627311 5.458383 5.741183 34 H 2.885647 4.120916 4.780941 4.156785 5.109400 35 H 4.551908 3.852931 4.097885 5.573261 5.002617 36 H 3.361482 3.016063 5.347727 4.144479 3.856218 37 H 4.532274 4.639143 4.297097 5.493850 5.581735 38 H 4.018288 2.897633 4.945043 5.073153 4.216857 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711091 4.810492 7.082710 4.396820 5.373123 43 H 7.574990 8.343802 2.209195 8.910946 9.590541 44 H 5.775756 4.881630 7.971031 6.339222 5.513375 45 H 9.244666 9.555653 2.738130 10.608527 10.890626 46 H 7.344165 6.628517 2.670667 8.604226 7.990009 47 H 11.246487 11.188685 4.651205 12.611124 12.563069 48 H 9.763953 8.836356 4.628265 10.997767 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064785 8.843785 0.000000 24 C 7.802327 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607197 7.944967 0.000000 26 C 8.860796 3.022856 11.099305 1.399540 9.080870 27 C 7.936824 3.768114 9.760559 1.398756 7.720689 28 C 9.888781 4.404176 12.203764 2.419884 9.895972 29 C 9.067239 4.948842 10.994797 2.420110 8.659455 30 C 9.985055 5.207663 12.159768 2.794542 9.706879 31 C 11.210648 6.617582 13.435053 4.228140 10.781484 32 H 4.949339 4.215001 4.827116 5.691298 6.038672 33 H 3.193497 3.840118 6.118094 4.646350 3.874324 34 H 2.645576 4.612645 5.095264 6.041789 4.138875 35 H 6.409983 4.863146 5.732618 4.903161 6.530399 36 H 6.161578 5.777406 4.325820 6.400533 6.584980 37 H 7.010151 4.625230 5.933980 5.362608 7.595333 38 H 3.695426 5.686336 5.117750 5.629175 3.157136 39 H 4.696121 7.296692 3.367186 7.442486 4.277548 40 H 5.036504 8.496846 2.160049 9.970517 6.306264 41 H 5.777096 9.441133 2.140363 9.854992 5.525633 42 H 1.080579 6.939702 5.170020 8.183481 3.150172 43 H 7.619118 1.079313 9.814890 2.940430 8.493801 44 H 3.135821 8.508934 6.193684 8.515229 1.080719 45 H 9.031141 2.725889 11.340420 2.160181 9.479205 46 H 7.315869 4.032308 8.856796 2.142823 6.987117 47 H 10.751063 5.063624 13.193134 3.402070 10.820732 48 H 9.376442 5.889393 11.147963 3.402579 8.736899 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737202 4.932143 6.831396 6.168598 7.019982 34 H 7.075891 6.484017 8.289693 7.789235 8.607706 35 H 6.228318 4.705071 7.171092 5.889991 7.028775 36 H 7.682939 6.378102 8.743794 7.617252 8.718042 37 H 6.505426 5.570986 7.606666 6.820916 7.747049 38 H 6.959864 5.265370 7.809271 6.338710 7.541548 39 H 8.828305 7.042242 9.714182 8.117322 9.400676 40 H 11.134247 10.228522 12.370568 11.558877 12.568291 41 H 11.231736 9.510606 12.167558 10.591834 11.879295 42 H 9.171235 8.481535 10.279452 9.667353 10.508101 43 H 2.911879 4.308461 4.245222 5.306974 5.283363 44 H 9.651422 8.140514 10.355428 8.957793 10.039849 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339466 3.261685 0.000000 34 H 9.971792 2.607925 1.776995 0.000000 35 H 8.275529 3.056800 4.260241 4.741855 0.000000 36 H 10.002447 2.497681 4.720026 4.531786 1.773557 37 H 9.062110 2.474145 4.856485 4.875069 1.772128 38 H 8.709874 4.038313 2.607910 3.470405 3.481983 39 H 10.552862 4.316416 4.532600 4.583820 3.554033 40 H 13.930730 4.477543 6.132899 4.634449 6.440767 41 H 13.029244 5.793653 6.596469 6.109990 5.567816 42 H 11.780037 4.913399 3.572571 2.544425 6.844847 43 H 6.622370 5.148460 4.681880 5.396941 5.917523 44 H 11.016980 6.969709 4.771450 5.191000 7.127660 45 H 4.579729 6.834846 5.941201 7.096634 6.686528 46 H 4.594104 5.578121 4.441502 5.976128 3.856678 47 H 2.673828 8.949028 7.719928 9.129475 8.186916 48 H 2.673286 8.049716 6.655119 8.309833 6.110499 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172095 4.713899 2.411614 0.000000 40 H 4.945647 6.135929 6.050700 4.946158 0.000000 41 H 4.526600 6.290906 4.766487 2.496798 4.293170 42 H 6.431108 7.187111 4.525690 5.368892 4.686312 43 H 6.811408 5.584015 6.681911 8.357015 9.336759 44 H 7.267922 8.342358 3.680391 4.659990 7.120910 45 H 7.986533 6.708166 7.486729 9.330536 11.168735 46 H 5.554962 4.968880 4.350226 6.025477 9.475617 47 H 9.725712 8.515268 8.840230 10.770715 13.271304 48 H 7.866941 7.239290 6.419504 8.091027 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485729 7.604727 0.000000 44 H 5.789352 4.165970 9.320104 0.000000 45 H 11.665531 9.218081 2.251064 10.132398 0.000000 46 H 8.494192 7.927787 4.779869 7.380574 4.288990 47 H 13.217114 11.093164 4.694036 11.288017 2.451716 48 H 10.537391 10.067858 6.327536 8.914842 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717403158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2272 2148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3183 2914. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000713 -0.000003591 -0.000002531 2 9 0.000000463 -0.000002521 -0.000000547 3 9 -0.000000350 0.000001676 0.000000484 4 8 -0.000000385 0.000001673 0.000000665 5 7 0.000000207 -0.000001132 0.000003449 6 7 0.000000179 -0.000000350 -0.000001677 7 7 -0.000000227 0.000000510 0.000004402 8 7 0.000000128 -0.000001017 0.000006106 9 7 -0.000000496 0.000002510 -0.000000822 10 6 0.000000014 0.000000165 0.000000301 11 6 0.000000174 -0.000000443 -0.000001770 12 6 0.000000229 -0.000001366 0.000001598 13 6 -0.000000125 0.000000538 0.000000228 14 6 -0.000000157 0.000001197 -0.000003183 15 6 0.000000242 -0.000001159 -0.000001845 16 6 0.000000165 -0.000000850 0.000000158 17 6 -0.000000492 0.000002300 0.000000652 18 6 0.000000286 -0.000001433 -0.000001987 19 6 0.000000107 -0.000000460 0.000000008 20 6 -0.000000556 0.000002696 0.000000788 21 6 0.000000283 -0.000002040 0.000004609 22 6 0.000000701 -0.000003142 -0.000002366 23 6 -0.000000232 0.000001326 0.000000359 24 6 0.000000153 -0.000000595 -0.000001719 25 6 -0.000000276 0.000000346 0.000006095 26 6 0.000000345 -0.000001587 -0.000002132 27 6 -0.000000223 0.000001229 -0.000001070 28 6 0.000000179 -0.000000836 -0.000001809 29 6 -0.000000432 0.000002043 -0.000000870 30 6 -0.000000204 0.000001023 -0.000001258 31 6 -0.000000228 0.000001882 -0.000001067 32 1 0.000000346 -0.000001502 -0.000002241 33 1 0.000000277 -0.000001636 0.000001643 34 1 0.000000500 -0.000002758 0.000001170 35 1 -0.000000380 0.000002313 -0.000002763 36 1 -0.000000286 0.000001790 -0.000003122 37 1 -0.000000053 0.000000791 -0.000004580 38 1 -0.000000389 0.000001830 0.000002085 39 1 -0.000000651 0.000003376 0.000000973 40 1 0.000000300 -0.000001556 -0.000000273 41 1 -0.000000817 0.000004077 0.000001099 42 1 0.000000501 -0.000003327 0.000004295 43 1 0.000000902 -0.000004323 -0.000002601 44 1 -0.000000439 0.000001443 0.000007058 45 1 0.000000643 -0.000003001 -0.000002608 46 1 -0.000000364 0.000002013 -0.000000789 47 1 0.000000372 -0.000001584 -0.000002201 48 1 -0.000000649 0.000003461 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007058 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000027 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= -5.41D-11 DEPred=-4.17D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00290 0.00304 0.00394 0.00528 Eigenvalues --- 0.00686 0.01017 0.01314 0.01506 0.01526 Eigenvalues --- 0.01829 0.01843 0.01981 0.02101 0.02122 Eigenvalues --- 0.02172 0.02178 0.02192 0.02211 0.02216 Eigenvalues --- 0.02228 0.02233 0.02238 0.02250 0.02268 Eigenvalues --- 0.02278 0.02303 0.02312 0.02328 0.02491 Eigenvalues --- 0.02530 0.02632 0.02964 0.03854 0.04117 Eigenvalues --- 0.04873 0.04962 0.05445 0.05571 0.05668 Eigenvalues --- 0.05698 0.05895 0.06685 0.06759 0.07189 Eigenvalues --- 0.07718 0.08166 0.08561 0.09366 0.12289 Eigenvalues --- 0.14204 0.14899 0.15532 0.15964 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16044 0.16072 0.16084 0.16663 0.17226 Eigenvalues --- 0.17806 0.18975 0.20310 0.21982 0.22218 Eigenvalues --- 0.22613 0.22754 0.23272 0.23667 0.24090 Eigenvalues --- 0.24193 0.24607 0.24821 0.24836 0.25000 Eigenvalues --- 0.25086 0.25734 0.25903 0.26523 0.27241 Eigenvalues --- 0.27840 0.28864 0.29499 0.30661 0.31746 Eigenvalues --- 0.32042 0.32587 0.34042 0.34571 0.34708 Eigenvalues --- 0.34793 0.34821 0.35005 0.35147 0.35237 Eigenvalues --- 0.35479 0.35516 0.35558 0.35566 0.35629 Eigenvalues --- 0.35705 0.35758 0.35767 0.36007 0.36187 Eigenvalues --- 0.36547 0.40267 0.41923 0.42210 0.42788 Eigenvalues --- 0.43361 0.44334 0.45625 0.46205 0.46664 Eigenvalues --- 0.46753 0.47116 0.47661 0.47818 0.48112 Eigenvalues --- 0.48759 0.49150 0.49501 0.50671 0.51907 Eigenvalues --- 0.52723 0.54148 0.55080 0.56667 0.61447 Eigenvalues --- 0.63727 0.66363 1.29343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.10716992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79114 0.20886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 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3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.538258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737059 2.564740 2 9 0 -3.544780 -1.107361 1.738458 3 9 0 -7.011338 -1.099635 -1.401426 4 8 0 -0.866042 0.263490 -1.274686 5 7 0 -2.120266 2.042332 0.700333 6 7 0 1.542526 -1.025594 0.240073 7 7 0 -1.828658 2.733630 -0.426325 8 7 0 -3.467603 3.764077 0.718043 9 7 0 8.636035 0.981142 -1.648125 10 6 0 -1.556168 -0.220555 -0.145396 11 6 0 -0.890702 -1.571303 0.260471 12 6 0 -1.423963 0.804108 1.004491 13 6 0 -3.034903 -0.459610 -0.480261 14 6 0 -0.808300 -2.532556 -0.929242 15 6 0 0.475833 -1.395607 0.874113 16 6 0 -3.959173 -0.888793 0.467916 17 6 0 -3.520964 -0.258242 -1.770971 18 6 0 2.648813 -0.981798 1.064800 19 6 0 -5.295035 -1.111724 0.193882 20 6 0 -4.854967 -0.468483 -2.098804 21 6 0 -3.099385 2.671305 1.364262 22 6 0 2.405624 -1.334660 2.360995 23 6 0 -5.718572 -0.891587 -1.105080 24 6 0 3.945440 -0.568350 0.497398 25 6 0 -2.664441 3.753307 -0.371659 26 6 0 5.125025 -0.624083 1.248520 27 6 0 4.006331 -0.107652 -0.821907 28 6 0 6.332204 -0.226211 0.702661 29 6 0 5.208916 0.291850 -1.378931 30 6 0 6.379050 0.234982 -0.616901 31 6 0 7.627762 0.647628 -1.187554 32 1 0 -1.534386 -2.011841 1.025339 33 1 0 -0.367361 1.031246 1.152869 34 1 0 -1.840873 0.414385 1.931300 35 1 0 -0.152132 -2.126611 -1.698670 36 1 0 -1.796699 -2.698737 -1.361663 37 1 0 -0.410321 -3.496109 -0.604023 38 1 0 -1.061906 1.216699 -1.354003 39 1 0 -2.822820 0.065047 -2.532459 40 1 0 -5.975419 -1.444171 0.967235 41 1 0 -5.224021 -0.310143 -3.104704 42 1 0 -3.501642 2.306752 2.298575 43 1 0 3.091895 -1.375260 3.193041 44 1 0 -2.689588 4.510786 -1.142079 45 1 0 5.107743 -0.987332 2.269371 46 1 0 3.094593 -0.066033 -1.404030 47 1 0 7.240184 -0.273825 1.292378 48 1 0 5.246042 0.648977 -2.401583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098852 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304010 8.710257 3.123688 4.800006 7 N 5.965153 4.731234 6.519580 2.783511 1.353620 8 N 7.173635 4.977762 6.380118 4.795122 2.186329 9 N 9.344852 12.814173 15.787045 9.536453 11.060714 10 C 3.868214 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392443 3.842352 12 C 3.690266 2.947929 6.374280 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913773 14 C 3.907564 4.078741 6.383878 2.817896 5.030544 15 C 1.746420 4.122560 7.830926 3.028294 4.311537 16 C 5.224235 1.354168 3.585332 3.732543 3.468009 17 C 6.263107 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231386 9.970691 4.402061 5.658827 19 C 6.523387 2.334337 2.343256 4.864555 4.503745 20 C 7.400925 4.104795 2.352578 4.138416 4.649511 21 C 5.974333 3.823181 6.096917 4.213008 1.339807 22 C 1.715954 5.987197 10.143482 5.145489 5.886048 23 C 7.484982 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611448 11.132780 5.194477 6.606787 25 C 7.101059 5.371563 6.595983 4.028464 2.091107 26 C 4.702330 8.697075 12.431399 6.561039 7.739801 27 C 4.972724 8.035805 11.077405 4.907420 6.668946 28 C 6.075434 9.970161 13.536624 7.480939 8.751603 29 C 6.288948 9.396973 12.299242 6.075918 7.816933 30 C 6.760021 10.287468 13.479584 7.274946 8.788629 31 C 8.189623 11.681918 14.744556 8.502932 10.026633 32 H 2.768343 2.316961 6.059564 3.303624 4.109161 33 H 3.302334 3.874602 7.430176 2.594447 2.073587 34 H 3.426752 2.292639 6.335063 3.354312 2.059989 35 H 4.375189 4.935867 6.942028 2.530220 5.197005 36 H 4.777781 3.898591 5.454463 3.106200 5.180179 37 H 3.805481 4.584557 7.067698 3.846044 5.941345 38 H 5.231087 4.596655 6.384622 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334599 3.854112 40 H 6.918757 2.572204 2.608139 5.835071 5.204723 41 H 8.358692 5.187642 2.592095 4.761303 5.444790 42 H 5.873653 3.460023 6.132817 4.887689 2.128966 43 H 2.451548 6.799488 11.102271 6.189616 6.712686 44 H 8.037843 6.371219 7.086721 4.624114 3.132391 45 H 4.431610 8.669626 12.663312 7.057690 7.992801 46 H 4.903115 7.418953 10.158651 3.976423 6.005689 47 H 6.773650 10.826321 14.527369 8.519943 9.660908 48 H 7.111388 9.874371 12.421808 6.227043 8.113311 6 7 8 9 10 6 N 0.000000 7 N 5.093204 0.000000 8 N 6.947719 2.248898 0.000000 9 N 7.609872 10.680534 12.642845 0.000000 10 C 3.224682 2.979997 4.502933 10.372235 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568221 2.435994 3.608315 10.405348 1.545851 13 C 4.668198 3.413900 4.411654 11.817380 1.534907 14 C 3.027311 5.387649 7.030863 10.102392 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559135 16 C 5.508114 4.296593 4.685446 12.907887 2.568488 17 C 5.502004 3.690971 4.730443 12.220630 2.550360 18 C 1.380567 6.006297 7.749459 6.860023 4.441388 19 C 6.838259 5.214132 5.233325 14.207315 3.858552 20 C 6.834371 4.712670 5.270102 13.576143 3.841790 21 C 6.039718 2.196551 1.321868 12.233201 3.608801 22 C 2.310578 6.499944 7.949290 7.762345 4.818612 23 C 7.385860 5.360442 5.483234 14.486433 4.323990 24 C 2.459530 6.715396 8.589052 5.385711 5.549940 25 C 6.396146 1.319570 1.353749 11.705342 4.131713 26 C 3.743325 7.901458 9.662847 4.826437 6.836971 27 C 2.835623 6.502035 8.556952 4.827242 5.604624 28 C 4.877912 8.754138 10.581061 3.505928 7.933829 29 C 4.218916 7.509806 9.577873 3.506099 6.895689 30 C 5.071038 8.581726 10.544817 2.591169 7.962255 31 C 6.470541 9.713637 11.681210 1.157571 9.283555 32 H 3.325163 4.971259 6.098606 10.933564 2.140047 33 H 2.951517 2.743602 4.155592 9.429169 2.160037 34 H 4.047367 3.307180 3.916463 11.085987 2.190176 35 H 2.800505 5.296371 7.178653 9.321618 2.831435 36 H 4.063912 5.512394 6.991785 11.066414 2.771018 37 H 3.260299 6.391627 7.987812 10.147536 3.500365 38 H 3.788406 1.936381 4.070613 9.705259 1.941835 39 H 5.285137 3.541961 4.966320 11.529381 2.717360 40 H 7.564619 6.049103 5.785938 15.040506 4.718577 41 H 7.581923 5.288360 5.856421 13.996078 4.713669 42 H 6.386360 3.225862 2.150125 12.831871 4.018103 43 H 3.353033 7.361700 8.692837 7.728325 5.838064 44 H 7.104410 2.100426 2.150102 11.873677 4.966247 45 H 4.102473 8.320215 9.925677 5.627656 7.129288 46 H 2.456165 5.747383 7.888938 5.644797 4.820540 47 H 5.842587 9.707864 11.458238 3.488539 8.913240 48 H 4.847532 7.635365 9.765425 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482313 17 C 3.573396 3.637195 1.393821 3.638620 4.925896 18 C 3.677313 4.447539 5.913081 4.281669 2.220235 19 C 4.428747 4.394622 2.447022 4.838488 5.817751 20 C 4.743183 4.798095 2.435651 4.690819 6.173753 21 C 4.908804 2.534344 3.634425 6.131019 5.437113 22 C 3.915862 4.591315 6.199822 4.752886 2.436930 23 C 5.063108 5.076351 2.789100 5.180199 6.522414 24 C 4.944726 5.565184 7.049314 5.337738 3.586703 25 C 5.647762 3.482865 4.230568 6.577860 6.158294 26 C 6.169477 6.707348 8.342671 6.602216 4.727623 27 C 5.224438 5.801304 7.058299 5.391878 4.123073 28 C 7.360380 7.830121 9.444389 7.679137 5.974443 29 C 6.585159 7.066696 8.326636 6.662310 5.506886 30 C 7.541999 7.989983 9.440532 7.708101 6.303167 31 C 8.921024 9.314680 10.743308 9.019281 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829346 4.234780 3.124234 35 H 2.166123 4.184943 3.545954 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732427 3.781753 3.762085 39 H 3.769772 3.874665 2.128794 3.657340 4.961789 40 H 5.135175 5.076603 3.422168 5.610733 6.452106 41 H 5.629616 5.706792 3.420859 5.400958 7.035449 42 H 5.100018 2.872167 3.948738 6.410288 5.617549 43 H 4.949695 5.471048 7.202029 5.791724 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997885 45 H 6.352798 6.890019 8.610554 6.900609 4.854691 46 H 4.573727 5.193791 6.211198 4.641307 3.716935 47 H 8.298169 8.735689 10.428528 8.649599 6.869483 48 H 7.048107 7.490952 8.572893 6.996070 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770540 4.311573 6.817376 4.527911 4.993312 22 C 6.655313 7.304538 1.365201 8.002889 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911160 7.809536 1.474491 9.261412 9.175914 25 C 4.891862 4.334078 7.260531 5.559532 5.060134 26 C 9.121517 9.165385 2.508652 10.484642 10.527537 27 C 8.106977 7.588384 2.483274 9.410388 8.960093 28 C 10.315356 10.158977 3.777489 11.672005 11.535151 29 C 9.426485 8.755975 3.761400 10.713392 10.118205 30 C 10.455551 9.979250 4.268880 11.779442 11.353151 31 C 11.805009 11.200673 5.702461 13.114968 12.565612 32 H 2.729753 3.852395 4.308329 3.955252 4.813365 33 H 4.129991 4.489636 3.627314 5.458383 5.741182 34 H 2.885647 4.120915 4.780945 4.156785 5.109399 35 H 4.551907 3.852929 4.097885 5.573259 5.002615 36 H 3.361480 3.016063 5.347727 4.144477 3.856217 37 H 4.532273 4.639143 4.297096 5.493849 5.581735 38 H 4.018289 2.897634 4.945042 5.073154 4.216857 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711085 4.810486 7.082716 4.396813 5.373115 43 H 7.574993 8.343803 2.209195 8.910949 9.590542 44 H 5.775758 4.881631 7.971031 6.339224 5.513376 45 H 9.244669 9.555653 2.738130 10.608530 10.890626 46 H 7.344163 6.628513 2.670667 8.604223 7.990005 47 H 11.246490 11.188685 4.651205 12.611126 12.563069 48 H 9.763951 8.836352 4.628265 10.997764 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880869 0.000000 23 C 5.064780 8.843786 0.000000 24 C 7.802331 2.535992 9.801303 0.000000 25 C 2.091251 7.685074 5.607198 7.944967 0.000000 26 C 8.860806 3.022856 11.099305 1.399540 9.080876 27 C 7.936822 3.768114 9.760557 1.398756 7.720682 28 C 9.888791 4.404176 12.203764 2.419884 9.895977 29 C 9.067237 4.948841 10.994794 2.420110 8.659448 30 C 9.985059 5.207663 12.159767 2.794542 9.706878 31 C 11.210652 6.617582 13.435051 4.228140 10.781482 32 H 4.949338 4.215001 4.827118 5.691298 6.038672 33 H 3.193499 3.840120 6.118094 4.646353 3.874323 34 H 2.645576 4.612650 5.095264 6.041793 4.138875 35 H 6.409981 4.863146 5.732616 4.903161 6.530398 36 H 6.161575 5.777405 4.325819 6.400532 6.584980 37 H 7.010150 4.625229 5.933980 5.362607 7.595333 38 H 3.695425 5.686335 5.117751 5.629174 3.157135 39 H 4.696116 7.296691 3.367186 7.442484 4.277546 40 H 5.036501 8.496849 2.160049 9.970519 6.306266 41 H 5.777090 9.441133 2.140363 9.854990 5.525632 42 H 1.080579 6.939710 5.170012 8.183488 3.150172 43 H 7.619125 1.079313 9.814892 2.940430 8.493803 44 H 3.135821 8.508934 6.193686 8.515228 1.080719 45 H 9.031157 2.725890 11.340422 2.160180 9.479216 46 H 7.315860 4.032308 8.856793 2.142823 6.987103 47 H 10.751077 5.063624 13.193134 3.402070 10.820740 48 H 9.376436 5.889392 11.147960 3.402579 8.736887 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143110 8.073155 7.520613 8.388542 33 H 5.737209 4.932141 6.831403 6.168597 7.019985 34 H 7.075899 6.484017 8.289699 7.789235 8.607709 35 H 6.228315 4.705074 7.171090 5.889993 7.028775 36 H 7.682936 6.378105 8.743792 7.617254 8.718042 37 H 6.505421 5.570990 7.606662 6.820919 7.747049 38 H 6.959865 5.265364 7.809272 6.338704 7.541546 39 H 8.828303 7.042238 9.714180 8.117317 9.400673 40 H 11.134250 10.228521 12.370571 11.558876 12.568291 41 H 11.231735 9.510603 12.167556 10.591830 11.879292 42 H 9.171248 8.481534 10.279464 9.667353 10.508107 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651426 8.140505 10.355431 8.957784 10.039846 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339468 3.261685 0.000000 34 H 9.971796 2.607925 1.776995 0.000000 35 H 8.275529 3.056800 4.260242 4.741855 0.000000 36 H 10.002447 2.497681 4.720026 4.531785 1.773557 37 H 9.062111 2.474145 4.856486 4.875069 1.772128 38 H 8.709872 4.038314 2.607910 3.470405 3.481984 39 H 10.552859 4.316417 4.532600 4.583819 3.554032 40 H 13.930731 4.477544 6.132900 4.634449 6.440765 41 H 13.029241 5.793655 6.596469 6.109989 5.567814 42 H 11.780044 4.913398 3.572573 2.544425 6.844845 43 H 6.622369 5.148460 4.681882 5.396946 5.917523 44 H 11.016976 6.969710 4.771449 5.191000 7.127659 45 H 4.579730 6.834845 5.941211 7.096645 6.686522 46 H 4.594104 5.578122 4.441495 5.976123 3.856685 47 H 2.673828 8.949028 7.719937 9.129483 8.186912 48 H 2.673286 8.049717 6.655115 8.309830 6.110504 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172096 4.713900 2.411613 0.000000 40 H 4.945644 6.135928 6.050701 4.946158 0.000000 41 H 4.526600 6.290906 4.766488 2.496798 4.293170 42 H 6.431103 7.187109 4.525688 5.368886 4.686305 43 H 6.811407 5.584014 6.681910 8.357014 9.336763 44 H 7.267922 8.342358 3.680390 4.659989 7.120913 45 H 7.986528 6.708158 7.486732 9.330535 11.168739 46 H 5.554968 4.968889 4.350217 6.025471 9.475615 47 H 9.725708 8.515262 8.840232 10.770713 13.271307 48 H 7.866945 7.239296 6.419497 8.091021 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245811 0.000000 43 H 10.485730 7.604736 0.000000 44 H 5.789352 4.165970 9.320105 0.000000 45 H 11.665531 9.218099 2.251066 10.132407 0.000000 46 H 8.494187 7.927781 4.779868 7.380558 4.288990 47 H 13.217113 11.093181 4.694037 11.288023 2.451717 48 H 10.537386 10.067854 6.327535 8.914827 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716589592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000715 -0.000003503 -0.000002490 2 9 0.000000501 -0.000002517 -0.000000576 3 9 -0.000000339 0.000001672 0.000000490 4 8 -0.000000321 0.000001696 0.000000692 5 7 0.000000254 -0.000001166 0.000003328 6 7 0.000000198 -0.000000257 -0.000001694 7 7 -0.000000324 0.000000426 0.000004428 8 7 0.000000102 -0.000000957 0.000006115 9 7 -0.000000547 0.000002487 -0.000000782 10 6 -0.000000021 0.000000163 0.000000274 11 6 0.000000137 -0.000000416 -0.000001779 12 6 0.000000183 -0.000001382 0.000001612 13 6 -0.000000138 0.000000538 0.000000274 14 6 -0.000000154 0.000001199 -0.000003180 15 6 0.000000243 -0.000001304 -0.000001884 16 6 0.000000145 -0.000000847 0.000000156 17 6 -0.000000499 0.000002304 0.000000659 18 6 0.000000299 -0.000001408 -0.000001971 19 6 0.000000140 -0.000000457 0.000000017 20 6 -0.000000561 0.000002702 0.000000791 21 6 0.000000373 -0.000002041 0.000004697 22 6 0.000000715 -0.000003198 -0.000002394 23 6 -0.000000255 0.000001334 0.000000346 24 6 0.000000139 -0.000000571 -0.000001718 25 6 -0.000000252 0.000000355 0.000006066 26 6 0.000000285 -0.000001553 -0.000002109 27 6 -0.000000228 0.000001160 -0.000001038 28 6 0.000000185 -0.000000813 -0.000001637 29 6 -0.000000552 0.000001983 -0.000000993 30 6 -0.000000279 0.000000991 -0.000001220 31 6 -0.000000004 0.000001956 -0.000001189 32 1 0.000000321 -0.000001475 -0.000002249 33 1 0.000000268 -0.000001635 0.000001639 34 1 0.000000511 -0.000002781 0.000001179 35 1 -0.000000374 0.000002311 -0.000002773 36 1 -0.000000274 0.000001793 -0.000003113 37 1 -0.000000052 0.000000797 -0.000004575 38 1 -0.000000389 0.000001816 0.000002098 39 1 -0.000000670 0.000003358 0.000000969 40 1 0.000000297 -0.000001556 -0.000000275 41 1 -0.000000816 0.000004078 0.000001093 42 1 0.000000524 -0.000003318 0.000004304 43 1 0.000000890 -0.000004328 -0.000002601 44 1 -0.000000447 0.000001448 0.000007045 45 1 0.000000645 -0.000002934 -0.000002611 46 1 -0.000000333 0.000001959 -0.000000811 47 1 0.000000381 -0.000001520 -0.000002185 48 1 -0.000000622 0.000003410 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000001918 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 0.000000083 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= 2.82D-11 DEPred=-2.54D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00280 0.00345 0.00359 0.00528 Eigenvalues --- 0.00718 0.01014 0.01333 0.01504 0.01538 Eigenvalues --- 0.01837 0.01858 0.01986 0.02111 0.02123 Eigenvalues --- 0.02172 0.02178 0.02200 0.02214 0.02219 Eigenvalues --- 0.02229 0.02235 0.02237 0.02251 0.02268 Eigenvalues --- 0.02281 0.02304 0.02313 0.02328 0.02504 Eigenvalues --- 0.02530 0.02661 0.02955 0.03907 0.04228 Eigenvalues --- 0.04930 0.04968 0.05506 0.05587 0.05674 Eigenvalues --- 0.05749 0.05883 0.06709 0.06778 0.07195 Eigenvalues --- 0.07880 0.08226 0.08500 0.09394 0.12708 Eigenvalues --- 0.14752 0.15286 0.15574 0.15960 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16072 0.16103 0.16657 0.17162 Eigenvalues --- 0.18176 0.19116 0.20389 0.21965 0.22368 Eigenvalues --- 0.22715 0.23194 0.23272 0.24026 0.24193 Eigenvalues --- 0.24358 0.24562 0.24806 0.24821 0.25009 Eigenvalues --- 0.25062 0.25768 0.25935 0.26465 0.27381 Eigenvalues --- 0.28290 0.28887 0.29504 0.30839 0.31736 Eigenvalues --- 0.32026 0.32582 0.34123 0.34572 0.34708 Eigenvalues --- 0.34789 0.34802 0.34980 0.35125 0.35303 Eigenvalues --- 0.35515 0.35522 0.35564 0.35625 0.35638 Eigenvalues --- 0.35708 0.35761 0.35788 0.36020 0.36196 Eigenvalues --- 0.36503 0.40444 0.42162 0.42785 0.43030 Eigenvalues --- 0.43434 0.44260 0.45598 0.46300 0.46811 Eigenvalues --- 0.46846 0.47112 0.47685 0.47931 0.48143 Eigenvalues --- 0.48728 0.49278 0.49625 0.50666 0.52136 Eigenvalues --- 0.53067 0.54305 0.55657 0.56693 0.61558 Eigenvalues --- 0.63737 0.66967 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.62824910D-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: 0.22451 0.77549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 -0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 0.00000 2.11237 A29 2.03061 0.00000 -0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 -0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 -0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 A44 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A45 2.00011 0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 -0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 -0.00000 0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 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2.07510 0.00000 -0.00000 0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 -0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 0.00000 -0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A82 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 -0.00000 0.00000 -0.00000 0.00661 D2 3.12055 0.00000 0.00000 0.00000 0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 -0.00000 0.00000 3.13182 D5 -2.81663 0.00000 -0.00000 -0.00000 -0.00000 -2.81663 D6 -0.73525 -0.00000 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3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.425855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737063 2.564736 2 9 0 -3.544776 -1.107362 1.738458 3 9 0 -7.011342 -1.099633 -1.401418 4 8 0 -0.866044 0.263488 -1.274690 5 7 0 -2.120263 2.042331 0.700331 6 7 0 1.542525 -1.025596 0.240070 7 7 0 -1.828659 2.733626 -0.426330 8 7 0 -3.467592 3.764082 0.718049 9 7 0 8.636035 0.981147 -1.648118 10 6 0 -1.556168 -0.220557 -0.145400 11 6 0 -0.890703 -1.571306 0.260466 12 6 0 -1.423960 0.804106 1.004487 13 6 0 -3.034905 -0.459610 -0.480261 14 6 0 -0.808300 -2.532557 -0.929249 15 6 0 0.475832 -1.395610 0.874109 16 6 0 -3.959173 -0.888793 0.467917 17 6 0 -3.520968 -0.258242 -1.770970 18 6 0 2.648812 -0.981800 1.064799 19 6 0 -5.295036 -1.111723 0.193886 20 6 0 -4.854972 -0.468482 -2.098801 21 6 0 -3.099373 2.671309 1.364267 22 6 0 2.405621 -1.334663 2.360993 23 6 0 -5.718575 -0.891586 -1.105075 24 6 0 3.945438 -0.568350 0.497399 25 6 0 -2.664438 3.753307 -0.371659 26 6 0 5.125021 -0.624073 1.248525 27 6 0 4.006333 -0.107660 -0.821909 28 6 0 6.332201 -0.226200 0.702668 29 6 0 5.208918 0.291844 -1.378932 30 6 0 6.379049 0.234985 -0.616897 31 6 0 7.627762 0.647633 -1.187548 32 1 0 -1.534387 -2.011845 1.025332 33 1 0 -0.367358 1.031242 1.152864 34 1 0 -1.840869 0.414383 1.931297 35 1 0 -0.152131 -2.126611 -1.698676 36 1 0 -1.796699 -2.698736 -1.361670 37 1 0 -0.410322 -3.496110 -0.604031 38 1 0 -1.061909 1.216697 -1.354008 39 1 0 -2.822825 0.065047 -2.532460 40 1 0 -5.975418 -1.444170 0.967240 41 1 0 -5.224028 -0.310141 -3.104700 42 1 0 -3.501626 2.306759 2.298583 43 1 0 3.091891 -1.375263 3.193040 44 1 0 -2.689588 4.510785 -1.142080 45 1 0 5.107737 -0.987316 2.269378 46 1 0 3.094596 -0.066047 -1.404035 47 1 0 7.240179 -0.273807 1.292388 48 1 0 5.246046 0.648965 -2.401585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739292 4.677175 0.000000 4 O 4.621150 4.258392 6.295939 0.000000 5 N 5.098850 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304007 8.710258 3.123690 4.800003 7 N 5.965154 4.731232 6.519576 2.783509 1.353620 8 N 7.173632 4.977767 6.380128 4.795124 2.186329 9 N 9.344852 12.814169 15.787049 9.536456 11.060708 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842352 12 C 3.690264 2.947929 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913774 14 C 3.907564 4.078742 6.383881 2.817895 5.030544 15 C 1.746420 4.122557 7.830925 3.028296 4.311536 16 C 5.224230 1.354168 3.585332 3.732543 3.468010 17 C 6.263105 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231382 9.970691 4.402063 5.658823 19 C 6.523382 2.334337 2.343256 4.864555 4.503746 20 C 7.400923 4.104795 2.352578 4.138416 4.649511 21 C 5.974328 3.823187 6.096927 4.213011 1.339807 22 C 1.715954 5.987190 10.143480 5.145491 5.886044 23 C 7.484978 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611444 11.132781 5.194480 6.606782 25 C 7.101058 5.371564 6.595984 4.028464 2.091107 26 C 4.702330 8.697068 12.431399 6.561040 7.739791 27 C 4.972724 8.035803 11.077409 4.907424 6.668946 28 C 6.075434 9.970155 13.536624 7.480940 8.751593 29 C 6.288948 9.396971 12.299246 6.075922 7.816932 30 C 6.760021 10.287464 13.479587 7.274949 8.788623 31 C 8.189623 11.681915 14.744559 8.502934 10.026627 32 H 2.768343 2.316960 6.059561 3.303623 4.109162 33 H 3.302333 3.874602 7.430176 2.594447 2.073587 34 H 3.426748 2.292639 6.335063 3.354312 2.059989 35 H 4.375189 4.935869 6.942033 2.530219 5.197004 36 H 4.777781 3.898595 5.454467 3.106197 5.180179 37 H 3.805482 4.584558 7.067700 3.846043 5.941345 38 H 5.231089 4.596654 6.384621 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854113 40 H 6.918751 2.572204 2.608139 5.835071 5.204724 41 H 8.358690 5.187642 2.592095 4.761303 5.444790 42 H 5.873646 3.460032 6.132832 4.887692 2.128966 43 H 2.451548 6.799481 11.102267 6.189618 6.712682 44 H 8.037842 6.371219 7.086720 4.624114 3.132391 45 H 4.431610 8.669618 12.663311 7.057690 7.992787 46 H 4.903115 7.418953 10.158656 3.976429 6.005694 47 H 6.773650 10.826313 14.527369 8.519943 9.660895 48 H 7.111388 9.874371 12.421815 6.227048 8.113313 6 7 8 9 10 6 N 0.000000 7 N 5.093204 0.000000 8 N 6.947715 2.248898 0.000000 9 N 7.609873 10.680533 12.642834 0.000000 10 C 3.224682 2.979995 4.502936 10.372235 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568218 2.435994 3.608315 10.405343 1.545851 13 C 4.668199 3.413897 4.411659 11.817382 1.534907 14 C 3.027311 5.387647 7.030866 10.102394 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508113 4.296590 4.685452 12.907887 2.568488 17 C 5.502007 3.690967 4.730450 12.220634 2.550360 18 C 1.380567 6.006297 7.749453 6.860023 4.441388 19 C 6.838259 5.214129 5.233333 14.207316 3.858552 20 C 6.834373 4.712666 5.270110 13.576149 3.841790 21 C 6.039714 2.196551 1.321868 12.233189 3.608804 22 C 2.310578 6.499944 7.949283 7.762345 4.818611 23 C 7.385861 5.360438 5.483242 14.486437 4.323990 24 C 2.459530 6.715395 8.589044 5.385711 5.549939 25 C 6.396145 1.319570 1.353749 11.705337 4.131713 26 C 3.743325 7.901453 9.662831 4.826437 6.836969 27 C 2.835623 6.502040 8.556950 4.827242 5.604625 28 C 4.877912 8.754133 10.581046 3.505928 7.933827 29 C 4.218916 7.509810 9.577870 3.506100 6.895690 30 C 5.071038 8.581725 10.544807 2.591169 7.962255 31 C 6.470541 9.713636 11.681200 1.157571 9.283555 32 H 3.325163 4.971258 6.098609 10.933564 2.140047 33 H 2.951513 2.743604 4.155590 9.429162 2.160037 34 H 4.047362 3.307180 3.916463 11.085980 2.190176 35 H 2.800505 5.296368 7.178656 9.321619 2.831436 36 H 4.063913 5.512390 6.991790 11.066415 2.771018 37 H 3.260300 6.391625 7.987814 10.147539 3.500365 38 H 3.788408 1.936379 4.070614 9.705261 1.941835 39 H 5.285140 3.541958 4.966326 11.529388 2.717360 40 H 7.564618 6.049101 5.785946 15.040506 4.718577 41 H 7.581926 5.288356 5.856430 13.996085 4.713669 42 H 6.386354 3.225862 2.150125 12.831855 4.018107 43 H 3.353033 7.361700 8.692828 7.728325 5.838063 44 H 7.104409 2.100426 2.150102 11.873675 4.966247 45 H 4.102474 8.320207 9.925657 5.627656 7.129285 46 H 2.456164 5.747393 7.888944 5.644798 4.820544 47 H 5.842587 9.707856 11.458218 3.488538 8.913237 48 H 4.847532 7.635371 9.765426 3.488565 7.219179 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482312 17 C 3.573396 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447535 5.913081 4.281670 2.220235 19 C 4.428746 4.394622 2.447022 4.838491 5.817749 20 C 4.743183 4.798096 2.435651 4.690822 6.173753 21 C 4.908806 2.534344 3.634432 6.131023 5.437111 22 C 3.915861 4.591311 6.199820 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180202 6.522413 24 C 4.944727 5.565179 7.049314 5.337739 3.586703 25 C 5.647762 3.482866 4.230569 6.577860 6.158293 26 C 6.169477 6.707340 8.342670 6.602220 4.727623 27 C 5.224438 5.801303 7.058301 5.391877 4.123073 28 C 7.360380 7.830112 9.444388 7.679140 5.974443 29 C 6.585159 7.066694 8.326638 6.662309 5.506886 30 C 7.541999 7.989978 9.440533 7.708102 6.303167 31 C 8.921024 9.314675 10.743309 9.019283 7.718509 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763594 1.088427 2.829346 4.234781 3.124232 35 H 2.166123 4.184942 3.545957 1.089664 2.747348 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421531 2.732426 3.781751 3.762087 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135175 5.076603 3.422168 5.610736 6.452104 41 H 5.629616 5.706792 3.420859 5.400960 7.035450 42 H 5.100022 2.872167 3.948747 6.410294 5.617546 43 H 4.949695 5.471044 7.202027 5.791725 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352799 6.890008 8.610552 6.900614 4.854691 46 H 4.573726 5.193794 6.211202 4.641302 3.716934 47 H 8.298169 8.735679 10.428526 8.649604 6.869483 48 H 7.048106 7.490953 8.572897 6.996067 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828712 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770547 4.311580 6.817369 4.527919 4.993321 22 C 6.655309 7.304537 1.365201 8.002885 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809538 1.474491 9.261411 9.175917 25 C 4.891863 4.334079 7.260528 5.559533 5.060135 26 C 9.121513 9.165387 2.508652 10.484639 10.527538 27 C 8.106978 7.588389 2.483274 9.410390 8.960098 28 C 10.315353 10.158979 3.777489 11.672003 11.535154 29 C 9.426486 8.755980 3.761400 10.713393 10.118210 30 C 10.455550 9.979253 4.268880 11.779442 11.353155 31 C 11.805008 11.200677 5.702461 13.114968 12.565617 32 H 2.729751 3.852393 4.308329 3.955250 4.813363 33 H 4.129991 4.489636 3.627309 5.458383 5.741183 34 H 2.885647 4.120915 4.780939 4.156785 5.109399 35 H 4.551910 3.852933 4.097885 5.573263 5.002620 36 H 3.361484 3.016064 5.347728 4.144481 3.856219 37 H 4.532274 4.639144 4.297098 5.493851 5.581736 38 H 4.018288 2.897633 4.945044 5.073153 4.216856 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711097 4.810496 7.082706 4.396827 5.373127 43 H 7.574988 8.343803 2.209195 8.910944 9.590540 44 H 5.775758 4.881630 7.971029 6.339224 5.513375 45 H 9.244664 9.555653 2.738130 10.608526 10.890626 46 H 7.344166 6.628519 2.670667 8.604226 7.990012 47 H 11.246486 11.188686 4.651205 12.611123 12.563071 48 H 9.763953 8.836358 4.628265 10.997768 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880860 0.000000 23 C 5.064789 8.843784 0.000000 24 C 7.802322 2.535992 9.801304 0.000000 25 C 2.091251 7.685072 5.607199 7.944964 0.000000 26 C 8.860790 3.022856 11.099305 1.399540 9.080866 27 C 7.936819 3.768114 9.760561 1.398756 7.720685 28 C 9.888775 4.404175 12.203764 2.419884 9.895967 29 C 9.067232 4.948842 10.994798 2.420110 8.659449 30 C 9.985048 5.207663 12.159769 2.794542 9.706873 31 C 11.210640 6.617582 13.435054 4.228140 10.781478 32 H 4.949342 4.215001 4.827115 5.691298 6.038673 33 H 3.193496 3.840117 6.118094 4.646347 3.874324 34 H 2.645576 4.612644 5.095263 6.041786 4.138875 35 H 6.409984 4.863146 5.732621 4.903162 6.530398 36 H 6.161581 5.777406 4.325822 6.400533 6.584980 37 H 7.010153 4.625231 5.933981 5.362609 7.595333 38 H 3.695426 5.686338 5.117750 5.629176 3.157135 39 H 4.696122 7.296693 3.367186 7.442488 4.277547 40 H 5.036509 8.496844 2.160049 9.970516 6.306267 41 H 5.777098 9.441133 2.140363 9.854994 5.525633 42 H 1.080579 6.939698 5.170026 8.183476 3.150172 43 H 7.619115 1.079313 9.814889 2.940430 8.493800 44 H 3.135821 8.508933 6.193686 8.515226 1.080719 45 H 9.031136 2.725889 11.340420 2.160181 9.479203 46 H 7.315864 4.032308 8.856798 2.142823 6.987112 47 H 10.751057 5.063623 13.193134 3.402070 10.820727 48 H 9.376435 5.889392 11.147965 3.402579 8.736892 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737198 4.932139 6.831392 6.168593 7.019978 34 H 7.075888 6.484014 8.289689 7.789231 8.607702 35 H 6.228318 4.705072 7.171093 5.889992 7.028776 36 H 7.682940 6.378103 8.743795 7.617253 8.718043 37 H 6.505428 5.570988 7.606668 6.820918 7.747052 38 H 6.959865 5.265370 7.809272 6.338710 7.541548 39 H 8.828307 7.042244 9.714185 8.117324 9.400678 40 H 11.134246 10.228522 12.370567 11.558877 12.568290 41 H 11.231738 9.510609 12.167560 10.591837 11.879298 42 H 9.171229 8.481529 10.279444 9.667345 10.508093 43 H 2.911879 4.308461 4.245221 5.306974 5.283363 44 H 9.651419 8.140509 10.355423 8.957787 10.039844 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339461 3.261686 0.000000 34 H 9.971789 2.607927 1.776995 0.000000 35 H 8.275531 3.056800 4.260239 4.741855 0.000000 36 H 10.002448 2.497681 4.720025 4.531787 1.773557 37 H 9.062113 2.474144 4.856485 4.875070 1.772128 38 H 8.709875 4.038313 2.607911 3.470405 3.481982 39 H 10.552865 4.316415 4.532600 4.583819 3.554036 40 H 13.930730 4.477542 6.132900 4.634449 6.440769 41 H 13.029248 5.793653 6.596469 6.109989 5.567819 42 H 11.780029 4.913403 3.572569 2.544425 6.844849 43 H 6.622370 5.148460 4.681879 5.396939 5.917523 44 H 11.016974 6.969710 4.771450 5.191000 7.127658 45 H 4.579729 6.834846 5.941199 7.096632 6.686528 46 H 4.594105 5.578121 4.441497 5.976125 3.856679 47 H 2.673828 8.949028 7.719925 9.129471 8.186916 48 H 2.673286 8.049717 6.655114 8.309829 6.110500 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172094 4.713900 2.411612 0.000000 40 H 4.945650 6.135930 6.050700 4.946158 0.000000 41 H 4.526601 6.290907 4.766487 2.496798 4.293170 42 H 6.431113 7.187114 4.525690 5.368894 4.686319 43 H 6.811408 5.584016 6.681912 8.357016 9.336757 44 H 7.267920 8.342357 3.680389 4.659989 7.120913 45 H 7.986533 6.708167 7.486730 9.330538 11.168733 46 H 5.554963 4.968882 4.350226 6.025479 9.475617 47 H 9.725713 8.515270 8.840231 10.770717 13.271303 48 H 7.866942 7.239292 6.419504 8.091030 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245823 0.000000 43 H 10.485729 7.604722 0.000000 44 H 5.789351 4.165970 9.320104 0.000000 45 H 11.665532 9.218075 2.251064 10.132395 0.000000 46 H 8.494195 7.927782 4.779869 7.380569 4.288990 47 H 13.217116 11.093156 4.694036 11.288013 2.451717 48 H 10.537395 10.067851 6.327536 8.914835 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717061853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2261 2098. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000744 -0.000003533 -0.000002482 2 9 0.000000515 -0.000002544 -0.000000397 3 9 -0.000000319 0.000001675 0.000000482 4 8 -0.000000343 0.000001701 0.000000730 5 7 -0.000000033 -0.000000997 0.000003629 6 7 0.000000056 -0.000000316 -0.000001717 7 7 -0.000000062 0.000000529 0.000004302 8 7 0.000000061 -0.000001295 0.000006328 9 7 -0.000000447 0.000002522 -0.000000854 10 6 -0.000000034 0.000000129 0.000000191 11 6 0.000000110 -0.000000418 -0.000001798 12 6 0.000000274 -0.000001489 0.000001575 13 6 -0.000000128 0.000000537 0.000000273 14 6 -0.000000164 0.000001227 -0.000003173 15 6 0.000000298 -0.000001202 -0.000001927 16 6 0.000000135 -0.000000775 -0.000000157 17 6 -0.000000440 0.000002294 0.000000752 18 6 0.000000254 -0.000001429 -0.000001970 19 6 0.000000094 -0.000000468 0.000000012 20 6 -0.000000544 0.000002699 0.000000783 21 6 0.000000252 -0.000002024 0.000004661 22 6 0.000000679 -0.000003213 -0.000002268 23 6 -0.000000286 0.000001303 0.000000428 24 6 0.000000198 -0.000000575 -0.000001704 25 6 -0.000000209 0.000000452 0.000005940 26 6 0.000000426 -0.000001588 -0.000002099 27 6 -0.000000207 0.000001271 -0.000001168 28 6 0.000000188 -0.000000781 -0.000001962 29 6 -0.000000271 0.000002042 -0.000000800 30 6 -0.000000137 0.000001041 -0.000001303 31 6 -0.000000492 0.000001797 -0.000000935 32 1 0.000000363 -0.000001496 -0.000002233 33 1 0.000000284 -0.000001623 0.000001644 34 1 0.000000504 -0.000002741 0.000001174 35 1 -0.000000393 0.000002300 -0.000002751 36 1 -0.000000257 0.000001794 -0.000003107 37 1 -0.000000053 0.000000788 -0.000004581 38 1 -0.000000379 0.000001789 0.000002083 39 1 -0.000000673 0.000003365 0.000000982 40 1 0.000000307 -0.000001555 -0.000000277 41 1 -0.000000827 0.000004078 0.000001076 42 1 0.000000562 -0.000003276 0.000004146 43 1 0.000000908 -0.000004329 -0.000002602 44 1 -0.000000439 0.000001474 0.000007030 45 1 0.000000635 -0.000003002 -0.000002593 46 1 -0.000000384 0.000002002 -0.000000794 47 1 0.000000347 -0.000001587 -0.000002188 48 1 -0.000000671 0.000003443 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007030 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000032 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= -1.55D-11 DEPred=-1.43D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00264 0.00304 0.00385 0.00535 Eigenvalues --- 0.00676 0.01016 0.01314 0.01505 0.01534 Eigenvalues --- 0.01821 0.01848 0.01983 0.02099 0.02122 Eigenvalues --- 0.02172 0.02178 0.02190 0.02212 0.02215 Eigenvalues --- 0.02228 0.02233 0.02239 0.02248 0.02268 Eigenvalues --- 0.02279 0.02303 0.02312 0.02328 0.02485 Eigenvalues --- 0.02530 0.02632 0.02956 0.03849 0.04124 Eigenvalues --- 0.04877 0.04967 0.05447 0.05573 0.05674 Eigenvalues --- 0.05712 0.05889 0.06699 0.06760 0.07190 Eigenvalues --- 0.07737 0.08149 0.08607 0.09359 0.12316 Eigenvalues --- 0.14108 0.14830 0.15537 0.15963 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16042 0.16078 0.16089 0.16663 0.17227 Eigenvalues --- 0.17792 0.18932 0.20331 0.21967 0.22229 Eigenvalues --- 0.22616 0.22747 0.23287 0.23663 0.24119 Eigenvalues --- 0.24191 0.24592 0.24803 0.24836 0.25000 Eigenvalues --- 0.25088 0.25737 0.25896 0.26509 0.27298 Eigenvalues --- 0.27853 0.28883 0.29498 0.30592 0.31725 Eigenvalues --- 0.31913 0.32586 0.34109 0.34570 0.34703 Eigenvalues --- 0.34788 0.34804 0.35008 0.35178 0.35285 Eigenvalues --- 0.35460 0.35515 0.35538 0.35566 0.35629 Eigenvalues --- 0.35701 0.35753 0.35771 0.35994 0.36172 Eigenvalues --- 0.36515 0.40256 0.41828 0.42262 0.42790 Eigenvalues --- 0.43350 0.44342 0.45431 0.46207 0.46588 Eigenvalues --- 0.46739 0.47115 0.47676 0.47842 0.48108 Eigenvalues --- 0.48717 0.49127 0.49514 0.50655 0.52019 Eigenvalues --- 0.52570 0.54089 0.55092 0.56686 0.61414 Eigenvalues --- 0.63572 0.66168 1.29347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.45664758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87710 0.12290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.985991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737052 2.564741 2 9 0 -3.544781 -1.107363 1.738456 3 9 0 -7.011335 -1.099638 -1.401433 4 8 0 -0.866040 0.263497 -1.274682 5 7 0 -2.120271 2.042332 0.700339 6 7 0 1.542527 -1.025592 0.240073 7 7 0 -1.828662 2.733634 -0.426316 8 7 0 -3.467615 3.764072 0.718049 9 7 0 8.636039 0.981127 -1.648132 10 6 0 -1.556168 -0.220552 -0.145395 11 6 0 -0.890701 -1.571300 0.260471 12 6 0 -1.423966 0.804109 1.004495 13 6 0 -3.034903 -0.459608 -0.480261 14 6 0 -0.808298 -2.532551 -0.929243 15 6 0 0.475834 -1.395603 0.874113 16 6 0 -3.959173 -0.888794 0.467913 17 6 0 -3.520962 -0.258239 -1.770972 18 6 0 2.648815 -0.981795 1.064800 19 6 0 -5.295035 -1.111726 0.193878 20 6 0 -4.854964 -0.468481 -2.098807 21 6 0 -3.099394 2.671299 1.364267 22 6 0 2.405625 -1.334654 2.360996 23 6 0 -5.718569 -0.891588 -1.105085 24 6 0 3.945441 -0.568350 0.497397 25 6 0 -2.664449 3.753308 -0.371651 26 6 0 5.125025 -0.624073 1.248523 27 6 0 4.006335 -0.107665 -0.821913 28 6 0 6.332205 -0.226205 0.702662 29 6 0 5.208921 0.291833 -1.378938 30 6 0 6.379053 0.234975 -0.616905 31 6 0 7.627765 0.647617 -1.187559 32 1 0 -1.534384 -2.011839 1.025338 33 1 0 -0.367364 1.031248 1.152874 34 1 0 -1.840876 0.414383 1.931303 35 1 0 -0.152131 -2.126605 -1.698671 36 1 0 -1.796697 -2.698733 -1.361663 37 1 0 -0.410317 -3.496104 -0.604025 38 1 0 -1.061906 1.216706 -1.353997 39 1 0 -2.822817 0.065053 -2.532459 40 1 0 -5.975419 -1.444175 0.967229 41 1 0 -5.224017 -0.310140 -3.104707 42 1 0 -3.501654 2.306742 2.298577 43 1 0 3.091895 -1.375254 3.193042 44 1 0 -2.689596 4.510789 -1.142069 45 1 0 5.107741 -0.987312 2.269377 46 1 0 3.094598 -0.066053 -1.404037 47 1 0 7.240184 -0.273811 1.292382 48 1 0 5.246048 0.648951 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621145 4.258392 6.295939 0.000000 5 N 5.098848 3.609362 6.181580 2.939057 0.000000 6 N 2.557018 5.304011 8.710257 3.123688 4.800010 7 N 5.965149 4.731233 6.519580 2.783512 1.353620 8 N 7.173632 4.977757 6.380112 4.795122 2.186329 9 N 9.344852 12.814177 15.787044 9.536455 11.060727 10 C 3.868212 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690262 2.947928 6.374280 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913772 14 C 3.907566 4.078739 6.383876 2.817897 5.030543 15 C 1.746421 4.122561 7.830926 3.028293 4.311537 16 C 5.224235 1.354168 3.585332 3.732543 3.468008 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231388 9.970691 4.402060 5.658830 19 C 6.523388 2.334337 2.343256 4.864555 4.503744 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974329 3.823177 6.096913 4.213008 1.339807 22 C 1.715954 5.987198 10.143483 5.145487 5.886048 23 C 7.484982 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611451 11.132780 5.194477 6.606793 25 C 7.101055 5.371560 6.595981 4.028464 2.091107 26 C 4.702330 8.697076 12.431398 6.561037 7.739802 27 C 4.972724 8.035809 11.077406 4.907423 6.668961 28 C 6.075434 9.970163 13.536623 7.480938 8.751607 29 C 6.288948 9.396977 12.299242 6.075922 7.816949 30 C 6.760021 10.287471 13.479584 7.274948 8.788639 31 C 8.189623 11.681922 14.744555 8.502933 10.026645 32 H 2.768344 2.316961 6.059564 3.303624 4.109160 33 H 3.302329 3.874602 7.430176 2.594446 2.073587 34 H 3.426749 2.292639 6.335064 3.354312 2.059988 35 H 4.375191 4.935866 6.942024 2.530221 5.197005 36 H 4.777782 3.898588 5.454460 3.106202 5.180179 37 H 3.805484 4.584557 7.067697 3.846045 5.941345 38 H 5.231084 4.596654 6.384623 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334600 3.854112 40 H 6.918758 2.572204 2.608139 5.835071 5.204721 41 H 8.358691 5.187642 2.592095 4.761304 5.444790 42 H 5.873649 3.460017 6.132811 4.887688 2.128966 43 H 2.451548 6.799489 11.102272 6.189613 6.712685 44 H 8.037839 6.371216 7.086719 4.624115 3.132391 45 H 4.431611 8.669627 12.663312 7.057687 7.992796 46 H 4.903115 7.418958 10.158651 3.976430 6.005710 47 H 6.773650 10.826322 14.527368 8.519941 9.660909 48 H 7.111389 9.874377 12.421809 6.227048 8.113332 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609872 10.680546 12.642865 0.000000 10 C 3.224683 2.979997 4.502932 10.372238 0.000000 11 C 2.493754 4.459137 5.942731 10.045717 1.559517 12 C 3.568224 2.435994 3.608314 10.405357 1.545851 13 C 4.668199 3.413901 4.411650 11.817382 1.534907 14 C 3.027309 5.387651 7.030860 10.102388 2.553246 15 C 1.294893 4.904326 6.495951 8.865637 2.559134 16 C 5.508114 4.296592 4.685441 12.907890 2.568488 17 C 5.502004 3.690972 4.730439 12.220630 2.550360 18 C 1.380567 6.006299 7.749464 6.860023 4.441389 19 C 6.838260 5.214132 5.233319 14.207317 3.858552 20 C 6.834371 4.712671 5.270097 13.576142 3.841790 21 C 6.039723 2.196551 1.321868 12.233218 3.608799 22 C 2.310578 6.499943 7.949291 7.762346 4.818611 23 C 7.385860 5.360443 5.483228 14.486433 4.323990 24 C 2.459530 6.715401 8.589061 5.385711 5.549941 25 C 6.396150 1.319570 1.353749 11.705358 4.131712 26 C 3.743325 7.901458 9.662850 4.826437 6.836971 27 C 2.835623 6.502051 8.556971 4.827242 5.604628 28 C 4.877912 8.754141 10.581068 3.505928 7.933830 29 C 4.218916 7.509823 9.577894 3.506099 6.895693 30 C 5.071038 8.581736 10.544832 2.591169 7.962258 31 C 6.470540 9.713649 11.681228 1.157571 9.283558 32 H 3.325163 4.971259 6.098603 10.933563 2.140047 33 H 2.951522 2.743602 4.155592 9.429179 2.160037 34 H 4.047370 3.307180 3.916462 11.085996 2.190177 35 H 2.800503 5.296372 7.178652 9.321613 2.831435 36 H 4.063911 5.512396 6.991782 11.066410 2.771019 37 H 3.260296 6.391628 7.987809 10.147528 3.500365 38 H 3.788407 1.936382 4.070612 9.705264 1.941835 39 H 5.285136 3.541963 4.966317 11.529380 2.717360 40 H 7.564620 6.049103 5.785932 15.040509 4.718577 41 H 7.581922 5.288362 5.856417 13.996076 4.713669 42 H 6.386364 3.225862 2.150125 12.831888 4.018100 43 H 3.353033 7.361698 8.692838 7.728326 5.838063 44 H 7.104414 2.100426 2.150102 11.873695 4.966247 45 H 4.102474 8.320209 9.925673 5.627656 7.129286 46 H 2.456164 5.747405 7.888963 5.644797 4.820547 47 H 5.842587 9.707863 11.458242 3.488539 8.913239 48 H 4.847532 7.635387 9.765453 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818638 4.482314 17 C 3.573396 3.637196 1.393821 3.638619 4.925895 18 C 3.677313 4.447542 5.913082 4.281668 2.220235 19 C 4.428746 4.394622 2.447022 4.838486 5.817751 20 C 4.743183 4.798096 2.435651 4.690818 6.173752 21 C 4.908802 2.534343 3.634422 6.131017 5.437113 22 C 3.915862 4.591314 6.199822 4.752886 2.436930 23 C 5.063108 5.076351 2.789100 5.180197 6.522414 24 C 4.944726 5.565189 7.049315 5.337736 3.586703 25 C 5.647762 3.482865 4.230566 6.577859 6.158294 26 C 6.169477 6.707349 8.342671 6.602217 4.727623 27 C 5.224438 5.801316 7.058301 5.391872 4.123073 28 C 7.360380 7.830124 9.444389 7.679136 5.974443 29 C 6.585159 7.066708 8.326638 6.662304 5.506886 30 C 7.541999 7.989991 9.440534 7.708098 6.303167 31 C 8.921024 9.314689 10.743310 9.019277 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124235 35 H 2.166123 4.184944 3.545952 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781753 3.762084 39 H 3.769772 3.874665 2.128794 3.657340 4.961788 40 H 5.135175 5.076603 3.422168 5.610731 6.452107 41 H 5.629616 5.706793 3.420859 5.400957 7.035449 42 H 5.100016 2.872167 3.948733 6.410285 5.617550 43 H 4.949695 5.471048 7.202029 5.791725 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997885 45 H 6.352799 6.890015 8.610553 6.900612 4.854692 46 H 4.573726 5.193807 6.211202 4.641297 3.716934 47 H 8.298169 8.735690 10.428527 8.649600 6.869483 48 H 7.048106 7.490968 8.572897 6.996061 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770535 4.311570 6.817381 4.527905 4.993308 22 C 6.655314 7.304537 1.365201 8.002890 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809536 1.474491 9.261414 9.175914 25 C 4.891859 4.334077 7.260534 5.559529 5.060132 26 C 9.121517 9.165384 2.508652 10.484642 10.527536 27 C 8.106980 7.588385 2.483274 9.410390 8.960093 28 C 10.315357 10.158976 3.777489 11.672006 11.535150 29 C 9.426488 8.755976 3.761400 10.713394 10.118205 30 C 10.455554 9.979250 4.268880 11.779444 11.353151 31 C 11.805011 11.200673 5.702461 13.114969 12.565611 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627318 5.458383 5.741182 34 H 2.885647 4.120916 4.780948 4.156786 5.109400 35 H 4.551905 3.852927 4.097884 5.573256 5.002612 36 H 3.361478 3.016063 5.347726 4.144474 3.856216 37 H 4.532273 4.639143 4.297094 5.493848 5.581734 38 H 4.018288 2.897634 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711079 4.810481 7.082722 4.396806 5.373110 43 H 7.574994 8.343802 2.209195 8.910950 9.590541 44 H 5.775756 4.881630 7.971034 6.339222 5.513375 45 H 9.244669 9.555652 2.738130 10.608531 10.890625 46 H 7.344167 6.628515 2.670667 8.604226 7.990006 47 H 11.246490 11.188683 4.651205 12.611127 12.563068 48 H 9.763955 8.836353 4.628265 10.997767 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064775 8.843786 0.000000 24 C 7.802340 2.535992 9.801303 0.000000 25 C 2.091251 7.685074 5.607196 7.944975 0.000000 26 C 8.860810 3.022856 11.099305 1.399540 9.080877 27 C 7.936839 3.768114 9.760558 1.398756 7.720700 28 C 9.888798 4.404176 12.203764 2.419884 9.895981 29 C 9.067256 4.948842 10.994795 2.420110 8.659468 30 C 9.985073 5.207664 12.159767 2.794542 9.706891 31 C 11.210667 6.617582 13.435052 4.228140 10.781498 32 H 4.949335 4.215001 4.827118 5.691298 6.038671 33 H 3.193500 3.840120 6.118094 4.646360 3.874324 34 H 2.645575 4.612650 5.095264 6.041798 4.138875 35 H 6.409979 4.863147 5.732613 4.903159 6.530398 36 H 6.161572 5.777405 4.325816 6.400531 6.584980 37 H 7.010148 4.625229 5.933979 5.362603 7.595333 38 H 3.695424 5.686333 5.117751 5.629175 3.157135 39 H 4.696114 7.296690 3.367186 7.442483 4.277546 40 H 5.036495 8.496851 2.160049 9.970520 6.306263 41 H 5.777086 9.441132 2.140363 9.854989 5.525631 42 H 1.080579 6.939712 5.170005 8.183497 3.150172 43 H 7.619126 1.079313 9.814893 2.940431 8.493802 44 H 3.135821 8.508933 6.193684 8.515235 1.080719 45 H 9.031154 2.725890 11.340421 2.160181 9.479211 46 H 7.315883 4.032308 8.856794 2.142823 6.987128 47 H 10.751080 5.063624 13.193134 3.402070 10.820741 48 H 9.376460 5.889393 11.147961 3.402579 8.736914 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388541 33 H 5.737210 4.932155 6.831406 6.168611 7.019994 34 H 7.075900 6.484027 8.289702 7.789245 8.607716 35 H 6.228316 4.705067 7.171090 5.889986 7.028772 36 H 7.682937 6.378099 8.743791 7.617248 8.718039 37 H 6.505422 5.570980 7.606660 6.820909 7.747042 38 H 6.959863 5.265372 7.809271 6.338713 7.541550 39 H 8.828302 7.042238 9.714179 8.117318 9.400672 40 H 11.134251 10.228524 12.370572 11.558878 12.568293 41 H 11.231733 9.510602 12.167554 10.591829 11.879291 42 H 9.171253 8.481551 10.279472 9.667372 10.508121 43 H 2.911879 4.308461 4.245222 5.306974 5.283364 44 H 9.651427 8.140523 10.355435 8.957805 10.039860 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339479 3.261684 0.000000 34 H 9.971804 2.607923 1.776995 0.000000 35 H 8.275526 3.056800 4.260243 4.741855 0.000000 36 H 10.002443 2.497680 4.720027 4.531784 1.773557 37 H 9.062103 2.474145 4.856487 4.875069 1.772128 38 H 8.709877 4.038313 2.607909 3.470405 3.481984 39 H 10.552858 4.316417 4.532600 4.583820 3.554030 40 H 13.930733 4.477544 6.132900 4.634449 6.440762 41 H 13.029239 5.793656 6.596469 6.109990 5.567811 42 H 11.780060 4.913393 3.572575 2.544425 6.844842 43 H 6.622370 5.148460 4.681881 5.396945 5.917524 44 H 11.016992 6.969709 4.771449 5.191000 7.127660 45 H 4.579729 6.834846 5.941207 7.096642 6.686527 46 H 4.594104 5.578121 4.441514 5.976137 3.856673 47 H 2.673828 8.949028 7.719937 9.129484 8.186914 48 H 2.673286 8.049716 6.655133 8.309844 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816389 0.000000 39 H 3.172097 4.713899 2.411614 0.000000 40 H 4.945641 6.135927 6.050701 4.946158 0.000000 41 H 4.526599 6.290905 4.766488 2.496798 4.293170 42 H 6.431098 7.187106 4.525688 5.368883 4.686297 43 H 6.811408 5.584015 6.681907 8.357013 9.336765 44 H 7.267923 8.342358 3.680391 4.659989 7.120910 45 H 7.986531 6.708163 7.486727 9.330533 11.168740 46 H 5.554959 4.968873 4.350230 6.025473 9.475617 47 H 9.725709 8.515263 8.840230 10.770711 13.271308 48 H 7.866937 7.239282 6.419508 8.091023 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485729 7.604739 0.000000 44 H 5.789352 4.165970 9.320104 0.000000 45 H 11.665529 9.218098 2.251064 10.132401 0.000000 46 H 8.494187 7.927802 4.779869 7.380584 4.288990 47 H 13.217111 11.093185 4.694037 11.288024 2.451717 48 H 10.537385 10.067878 6.327536 8.914856 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716325150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2014 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000713 -0.000003561 -0.000002554 2 9 0.000000492 -0.000002521 -0.000000516 3 9 -0.000000332 0.000001682 0.000000492 4 8 -0.000000378 0.000001672 0.000000665 5 7 0.000000179 -0.000001143 0.000003471 6 7 0.000000224 -0.000000283 -0.000001709 7 7 -0.000000271 0.000000445 0.000004274 8 7 0.000000143 -0.000000978 0.000006219 9 7 -0.000000385 0.000002564 -0.000000857 10 6 0.000000024 0.000000123 0.000000297 11 6 0.000000105 -0.000000378 -0.000001777 12 6 0.000000228 -0.000001450 0.000001604 13 6 -0.000000091 0.000000565 0.000000209 14 6 -0.000000141 0.000001183 -0.000003189 15 6 0.000000249 -0.000001270 -0.000001819 16 6 0.000000107 -0.000000866 0.000000151 17 6 -0.000000496 0.000002303 0.000000662 18 6 0.000000245 -0.000001428 -0.000002003 19 6 0.000000119 -0.000000454 0.000000027 20 6 -0.000000582 0.000002698 0.000000799 21 6 0.000000315 -0.000001996 0.000004625 22 6 0.000000714 -0.000003183 -0.000002326 23 6 -0.000000237 0.000001340 0.000000315 24 6 0.000000161 -0.000000589 -0.000001714 25 6 -0.000000275 0.000000349 0.000006078 26 6 0.000000367 -0.000001607 -0.000002093 27 6 -0.000000231 0.000001240 -0.000001109 28 6 0.000000201 -0.000000793 -0.000001852 29 6 -0.000000348 0.000002039 -0.000000847 30 6 -0.000000100 0.000001070 -0.000001326 31 6 -0.000000514 0.000001772 -0.000000955 32 1 0.000000337 -0.000001477 -0.000002256 33 1 0.000000263 -0.000001617 0.000001645 34 1 0.000000499 -0.000002779 0.000001189 35 1 -0.000000377 0.000002313 -0.000002766 36 1 -0.000000273 0.000001795 -0.000003111 37 1 -0.000000059 0.000000799 -0.000004577 38 1 -0.000000386 0.000001825 0.000002098 39 1 -0.000000654 0.000003358 0.000000969 40 1 0.000000302 -0.000001552 -0.000000272 41 1 -0.000000815 0.000004078 0.000001096 42 1 0.000000536 -0.000003297 0.000004280 43 1 0.000000905 -0.000004315 -0.000002604 44 1 -0.000000444 0.000001444 0.000007043 45 1 0.000000635 -0.000002990 -0.000002618 46 1 -0.000000360 0.000001998 -0.000000789 47 1 0.000000355 -0.000001573 -0.000002186 48 1 -0.000000670 0.000003449 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007043 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000044 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= 5.55D-11 DEPred=-2.99D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00275 0.00323 0.00356 0.00529 Eigenvalues --- 0.00706 0.01015 0.01305 0.01520 0.01529 Eigenvalues --- 0.01839 0.01852 0.01986 0.02109 0.02124 Eigenvalues --- 0.02172 0.02177 0.02200 0.02212 0.02217 Eigenvalues --- 0.02229 0.02236 0.02240 0.02246 0.02268 Eigenvalues --- 0.02280 0.02304 0.02313 0.02328 0.02499 Eigenvalues --- 0.02531 0.02662 0.02958 0.03906 0.04167 Eigenvalues --- 0.04894 0.04970 0.05491 0.05577 0.05676 Eigenvalues --- 0.05725 0.05873 0.06692 0.06740 0.07182 Eigenvalues --- 0.07778 0.08236 0.08446 0.09372 0.12603 Eigenvalues --- 0.14560 0.14964 0.15516 0.15960 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16039 0.16075 0.16090 0.16653 0.17205 Eigenvalues --- 0.18019 0.19125 0.20395 0.21936 0.22311 Eigenvalues --- 0.22700 0.23046 0.23226 0.23890 0.24087 Eigenvalues --- 0.24193 0.24563 0.24802 0.24826 0.24995 Eigenvalues --- 0.25052 0.25778 0.25920 0.26486 0.27324 Eigenvalues --- 0.28081 0.28869 0.29495 0.30493 0.31495 Eigenvalues --- 0.31801 0.32569 0.34046 0.34571 0.34708 Eigenvalues --- 0.34776 0.34791 0.34970 0.35115 0.35272 Eigenvalues --- 0.35494 0.35515 0.35556 0.35605 0.35631 Eigenvalues --- 0.35695 0.35743 0.35772 0.36014 0.36177 Eigenvalues --- 0.36474 0.40521 0.42234 0.42616 0.42783 Eigenvalues --- 0.43400 0.44204 0.45489 0.46179 0.46539 Eigenvalues --- 0.46796 0.47104 0.47671 0.47881 0.48132 Eigenvalues --- 0.48644 0.49029 0.49542 0.50647 0.52125 Eigenvalues --- 0.52875 0.54264 0.55350 0.56680 0.61502 Eigenvalues --- 0.63631 0.66569 1.29588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.55505837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09746347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 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0.01244 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00615 0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.497206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750003 -1.737086 2.564730 2 9 0 -3.544769 -1.107355 1.738465 3 9 0 -7.011353 -1.099623 -1.401391 4 8 0 -0.866047 0.263468 -1.274706 5 7 0 -2.120245 2.042329 0.700312 6 7 0 1.542520 -1.025603 0.240069 7 7 0 -1.828649 2.733612 -0.426358 8 7 0 -3.467553 3.764096 0.718036 9 7 0 8.636023 0.981192 -1.648095 10 6 0 -1.556168 -0.220567 -0.145409 11 6 0 -0.890707 -1.571316 0.260461 12 6 0 -1.423949 0.804101 1.004472 13 6 0 -3.034907 -0.459615 -0.480260 14 6 0 -0.808306 -2.532570 -0.929251 15 6 0 0.475828 -1.395623 0.874105 16 6 0 -3.959172 -0.888790 0.467926 17 6 0 -3.520977 -0.258251 -1.770968 18 6 0 2.648807 -0.981809 1.064798 19 6 0 -5.295037 -1.111714 0.193903 20 6 0 -4.854984 -0.468486 -2.098790 21 6 0 -3.099339 2.671324 1.364257 22 6 0 2.405617 -1.334680 2.360991 23 6 0 -5.718583 -0.891581 -1.105057 24 6 0 3.945432 -0.568350 0.497403 25 6 0 -2.664414 3.753304 -0.371683 26 6 0 5.125018 -0.624094 1.248523 27 6 0 4.006322 -0.107629 -0.821895 28 6 0 6.332196 -0.226209 0.702670 29 6 0 5.208906 0.291886 -1.378913 30 6 0 6.379040 0.235007 -0.616884 31 6 0 7.627750 0.647667 -1.187530 32 1 0 -1.534393 -2.011852 1.025328 33 1 0 -0.367344 1.031232 1.152843 34 1 0 -1.840856 0.414385 1.931286 35 1 0 -0.152132 -2.126630 -1.698677 36 1 0 -1.796704 -2.698746 -1.361675 37 1 0 -0.410333 -3.496125 -0.604030 38 1 0 -1.061908 1.216678 -1.354026 39 1 0 -2.822837 0.065031 -2.532463 40 1 0 -5.975417 -1.444154 0.967263 41 1 0 -5.224045 -0.310148 -3.104687 42 1 0 -3.501583 2.306786 2.298582 43 1 0 3.091886 -1.375282 3.193037 44 1 0 -2.689566 4.510775 -1.142111 45 1 0 5.107737 -0.987362 2.269366 46 1 0 3.094583 -0.066001 -1.404016 47 1 0 7.240177 -0.273832 1.292386 48 1 0 5.246030 0.649032 -2.401558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418636 0.000000 3 F 8.739286 4.677175 0.000000 4 O 4.621158 4.258392 6.295939 0.000000 5 N 5.098858 3.609368 6.181582 2.939057 0.000000 6 N 2.557018 5.303997 8.710259 3.123691 4.799988 7 N 5.965165 4.731232 6.519571 2.783506 1.353620 8 N 7.173637 4.977778 6.380145 4.795128 2.186329 9 N 9.344851 12.814152 15.787052 9.536450 11.060666 10 C 3.868217 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073077 6.359761 2.392442 3.842352 12 C 3.690271 2.947930 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420319 2.913775 14 C 3.907560 4.078747 6.383890 2.817890 5.030543 15 C 1.746420 4.122550 7.830924 3.028300 4.311533 16 C 5.224225 1.354168 3.585332 3.732543 3.468012 17 C 6.263106 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231370 9.970690 4.402067 5.658809 19 C 6.523375 2.334337 2.343256 4.864555 4.503748 20 C 7.400922 4.104795 2.352579 4.138416 4.649512 21 C 5.974332 3.823200 6.096943 4.213014 1.339807 22 C 1.715954 5.987178 10.143475 5.145498 5.886040 23 C 7.484973 3.585755 1.342516 4.990994 4.981488 24 C 3.981275 7.611431 11.132781 5.194480 6.606759 25 C 7.101067 5.371569 6.595989 4.028464 2.091107 26 C 4.702330 8.697056 12.431399 6.561045 7.739779 27 C 4.972723 8.035787 11.077411 4.907416 6.668902 28 C 6.075434 9.970142 13.536626 7.480943 8.751573 29 C 6.288947 9.396954 12.299249 6.075913 7.816884 30 C 6.760021 10.287448 13.479589 7.274945 8.788587 31 C 8.189622 11.681898 14.744562 8.502929 10.026587 32 H 2.768342 2.316957 6.059556 3.303623 4.109165 33 H 3.302344 3.874601 7.430175 2.594448 2.073587 34 H 3.426752 2.292639 6.335061 3.354312 2.059989 35 H 4.375184 4.935874 6.942048 2.530216 5.197003 36 H 4.777778 3.898605 5.454478 3.106187 5.180180 37 H 3.805475 4.584560 7.067706 3.846040 5.941345 38 H 5.231099 4.596654 6.384622 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334600 3.854112 40 H 6.918741 2.572204 2.608138 5.835071 5.204726 41 H 8.358689 5.187642 2.592095 4.761303 5.444790 42 H 5.873646 3.460051 6.132855 4.887697 2.128966 43 H 2.451548 6.799467 11.102261 6.189626 6.712679 44 H 8.037852 6.371222 7.086723 4.624113 3.132391 45 H 4.431610 8.669609 12.663309 7.057700 7.992790 46 H 4.903114 7.418935 10.158658 3.976414 6.005638 47 H 6.773650 10.826301 14.527370 8.519948 9.660883 48 H 7.111387 9.874352 12.421818 6.227033 8.113254 6 7 8 9 10 6 N 0.000000 7 N 5.093192 0.000000 8 N 6.947699 2.248898 0.000000 9 N 7.609873 10.680495 12.642772 0.000000 10 C 3.224677 2.979992 4.502941 10.372224 0.000000 11 C 2.493755 4.459133 5.942739 10.045719 1.559517 12 C 3.568203 2.435994 3.608315 10.405311 1.545850 13 C 4.668197 3.413893 4.411670 11.817376 1.534907 14 C 3.027316 5.387641 7.030872 10.102406 2.553246 15 C 1.294894 4.904324 6.495946 8.865637 2.559135 16 C 5.508108 4.296587 4.685466 12.907877 2.568488 17 C 5.502009 3.690961 4.730462 12.220637 2.550360 18 C 1.380567 6.006289 7.749434 6.860023 4.441385 19 C 6.838256 5.214126 5.233349 14.207310 3.858552 20 C 6.834376 4.712660 5.270125 13.576154 3.841790 21 C 6.039696 2.196551 1.321868 12.233132 3.608809 22 C 2.310579 6.499948 7.949274 7.762344 4.818612 23 C 7.385861 5.360433 5.483259 14.486437 4.323989 24 C 2.459530 6.715378 8.589012 5.385711 5.549933 25 C 6.396131 1.319570 1.353749 11.705286 4.131714 26 C 3.743324 7.901449 9.662811 4.826437 6.836967 27 C 2.835624 6.501998 8.556895 4.827242 5.604612 28 C 4.877912 8.754121 10.581014 3.505928 7.933823 29 C 4.218917 7.509764 9.577807 3.506100 6.895677 30 C 5.071038 8.581694 10.544756 2.591169 7.962246 31 C 6.470540 9.713600 11.681142 1.157572 9.283544 32 H 3.325164 4.971258 6.098616 10.933565 2.140047 33 H 2.951493 2.743607 4.155587 9.429124 2.160037 34 H 4.047347 3.307181 3.916464 11.085947 2.190176 35 H 2.800508 5.296362 7.178661 9.321630 2.831437 36 H 4.063916 5.512382 6.991800 11.066426 2.771017 37 H 3.260310 6.391620 7.987820 10.147561 3.500364 38 H 3.788405 1.936376 4.070616 9.705245 1.941835 39 H 5.285145 3.541951 4.966336 11.529394 2.717360 40 H 7.564614 6.049098 5.785963 15.040497 4.718577 41 H 7.581931 5.288349 5.856444 13.996096 4.713669 42 H 6.386335 3.225862 2.150125 12.831793 4.018114 43 H 3.353033 7.361705 8.692819 7.728323 5.838064 44 H 7.104397 2.100426 2.150102 11.873624 4.966247 45 H 4.102472 8.320218 9.925653 5.627655 7.129287 46 H 2.456166 5.747335 7.888877 5.644798 4.820525 47 H 5.842587 9.707852 11.458195 3.488538 8.913235 48 H 4.847533 7.635311 9.765348 3.488565 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909456 3.877586 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818648 4.482308 17 C 3.573397 3.637195 1.393821 3.638626 4.925898 18 C 3.677313 4.447522 5.913078 4.281672 2.220235 19 C 4.428746 4.394621 2.447022 4.838499 5.817746 20 C 4.743184 4.798095 2.435651 4.690828 6.173754 21 C 4.908810 2.534344 3.634443 6.131030 5.437106 22 C 3.915861 4.591307 6.199818 4.752886 2.436930 23 C 5.063108 5.076350 2.789100 5.180210 6.522412 24 C 4.944727 5.565159 7.049311 5.337745 3.586703 25 C 5.647763 3.482866 4.230572 6.577859 6.158292 26 C 6.169477 6.707329 8.342669 6.602220 4.727623 27 C 5.224439 5.801268 7.058294 5.391892 4.123073 28 C 7.360380 7.830096 9.444386 7.679143 5.974443 29 C 6.585161 7.066657 8.326631 6.662325 5.506887 30 C 7.542000 7.989950 9.440528 7.708112 6.303167 31 C 8.921025 9.314645 10.743304 9.019294 7.718508 32 H 1.092440 2.818195 2.632067 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150934 2.584233 34 H 2.763593 1.088427 2.829344 4.234782 3.124225 35 H 2.166123 4.184940 3.545965 1.089664 2.747347 36 H 2.173305 4.243529 2.706242 1.091575 3.444015 37 H 2.164022 4.701770 4.015483 1.092057 2.717033 38 H 3.226266 2.421531 2.732426 3.781747 3.762089 39 H 3.769772 3.874665 2.128794 3.657343 4.961794 40 H 5.135174 5.076603 3.422168 5.610744 6.452100 41 H 5.629617 5.706792 3.420859 5.400966 7.035452 42 H 5.100028 2.872167 3.948763 6.410305 5.617541 43 H 4.949695 5.471041 7.202025 5.791724 3.495944 44 H 6.495763 4.466435 5.026141 7.293365 6.997884 45 H 6.352797 6.890008 8.610553 6.900607 4.854690 46 H 4.573729 5.193749 6.211192 4.641326 3.716935 47 H 8.298169 8.735669 10.428525 8.649603 6.869483 48 H 7.048108 7.490908 8.572888 6.996089 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635532 6.828714 0.000000 19 C 1.381782 2.781440 7.992496 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770561 4.311592 6.817348 4.527935 4.993335 22 C 6.655302 7.304539 1.365202 8.002878 8.564827 23 C 2.360044 2.382019 8.644629 1.383888 1.382865 24 C 7.911151 7.809541 1.474491 9.261406 9.175920 25 C 4.891868 4.334082 7.260516 5.559538 5.060138 26 C 9.121507 9.165391 2.508652 10.484634 10.527542 27 C 8.106968 7.588389 2.483274 9.410384 8.960101 28 C 10.315346 10.158983 3.777489 11.671998 11.535158 29 C 9.426476 8.755981 3.761400 10.713387 10.118214 30 C 10.455542 9.979256 4.268880 11.779436 11.353160 31 C 11.804999 11.200679 5.702460 13.114962 12.565622 32 H 2.729747 3.852389 4.308330 3.955245 4.813358 33 H 4.129990 4.489636 3.627293 5.458383 5.741183 34 H 2.885645 4.120913 4.780923 4.156783 5.109397 35 H 4.551919 3.852944 4.097886 5.573274 5.002634 36 H 3.361494 3.016066 5.347730 4.144494 3.856225 37 H 4.532278 4.639146 4.297105 5.493856 5.581740 38 H 4.018288 2.897633 4.945044 5.073153 4.216856 39 H 3.347142 1.082491 6.631368 3.863881 2.145305 40 H 2.150119 3.863748 8.637159 1.082366 3.407048 41 H 3.833835 2.163779 8.934065 3.395327 1.083100 42 H 3.711118 4.810512 7.082681 4.396851 5.373147 43 H 7.574980 8.343804 2.209195 8.910935 9.590540 44 H 5.775761 4.881631 7.971019 6.339227 5.513376 45 H 9.244660 9.555658 2.738130 10.608521 10.890630 46 H 7.344154 6.628518 2.670667 8.604220 7.990014 47 H 11.246480 11.188691 4.651205 12.611118 12.563076 48 H 9.763942 8.836358 4.628264 10.997761 10.167153 21 22 23 24 25 21 C 0.000000 22 C 6.880849 0.000000 23 C 5.064805 8.843780 0.000000 24 C 7.802290 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607204 7.944940 0.000000 26 C 8.860768 3.022856 11.099305 1.399540 9.080855 27 C 7.936766 3.768113 9.760560 1.398756 7.720636 28 C 9.888744 4.404176 12.203765 2.419884 9.895947 29 C 9.067173 4.948841 10.994798 2.420110 8.659393 30 C 9.985000 5.207663 12.159769 2.794542 9.706833 31 C 11.210586 6.617581 13.435055 4.228139 10.781430 32 H 4.949350 4.215001 4.827110 5.691299 6.038676 33 H 3.193492 3.840114 6.118094 4.646322 3.874324 34 H 2.645576 4.612636 5.095261 6.041765 4.138876 35 H 6.409989 4.863144 5.732635 4.903166 6.530397 36 H 6.161592 5.777406 4.325833 6.400538 6.584979 37 H 7.010159 4.625231 5.933986 5.362622 7.595333 38 H 3.695428 5.686344 5.117750 5.629171 3.157134 39 H 4.696131 7.296698 3.367186 7.442494 4.277549 40 H 5.036526 8.496834 2.160048 9.970509 6.306273 41 H 5.777111 9.441135 2.140363 9.855000 5.525636 42 H 1.080579 6.939681 5.170048 8.183440 3.150172 43 H 7.619103 1.079313 9.814884 2.940430 8.493799 44 H 3.135821 8.508934 6.193688 8.515205 1.080719 45 H 9.031129 2.725890 11.340419 2.160180 9.479208 46 H 7.315802 4.032307 8.856797 2.142823 6.987049 47 H 10.751032 5.063624 13.193134 3.402070 10.820715 48 H 9.376364 5.889391 11.147965 3.402579 8.736820 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143111 8.073156 7.520615 8.388543 33 H 5.737186 4.932094 6.831373 6.168548 7.019944 34 H 7.075875 6.483980 8.289671 7.789195 8.607673 35 H 6.228316 4.705088 7.171094 5.890008 7.028785 36 H 7.682939 6.378116 8.743797 7.617266 8.718051 37 H 6.505431 5.571016 7.606676 6.820947 7.747071 38 H 6.959867 5.265349 7.809270 6.338688 7.541536 39 H 8.828315 7.042248 9.714193 8.117329 9.400685 40 H 11.134238 10.228514 12.370559 11.558869 12.568282 41 H 11.231745 9.510616 12.167568 10.591846 11.879307 42 H 9.171200 8.481474 10.279407 9.667285 10.508040 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651411 8.140461 10.355406 8.957731 10.039804 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339425 3.261690 0.000000 34 H 9.971757 2.607931 1.776995 0.000000 35 H 8.275540 3.056800 4.260232 4.741854 0.000000 36 H 10.002457 2.497681 4.720022 4.531790 1.773557 37 H 9.062134 2.474143 4.856482 4.875070 1.772129 38 H 8.709859 4.038313 2.607912 3.470405 3.481980 39 H 10.552871 4.316411 4.532601 4.583818 3.554045 40 H 13.930722 4.477538 6.132899 4.634447 6.440780 41 H 13.029257 5.793647 6.596469 6.109987 5.567833 42 H 11.779970 4.913415 3.572563 2.544426 6.844857 43 H 6.622368 5.148460 4.681878 5.396932 5.917521 44 H 11.016927 6.969712 4.771451 5.191001 7.127656 45 H 4.579729 6.834844 5.941200 7.096628 6.686518 46 H 4.594104 5.578124 4.441440 5.976083 3.856705 47 H 2.673828 8.949028 7.719912 9.129457 8.186914 48 H 2.673286 8.049719 6.655059 8.309786 6.110523 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816384 0.000000 39 H 3.172090 4.713901 2.411613 0.000000 40 H 4.945664 6.135935 6.050701 4.946158 0.000000 41 H 4.526605 6.290911 4.766487 2.496798 4.293169 42 H 6.431131 7.187124 4.525693 5.368907 4.686344 43 H 6.811408 5.584016 6.681920 8.357021 9.336745 44 H 7.267917 8.342355 3.680388 4.659988 7.120917 45 H 7.986526 6.708159 7.486741 9.330546 11.168726 46 H 5.554983 4.968920 4.350193 6.025481 9.475609 47 H 9.725712 8.515273 8.840233 10.770726 13.271295 48 H 7.866961 7.239328 6.419472 8.091032 11.901733 41 42 43 44 45 41 H 0.000000 42 H 6.245841 0.000000 43 H 10.485731 7.604703 0.000000 44 H 5.789352 4.165970 9.320106 0.000000 45 H 11.665538 9.218061 2.251068 10.132404 0.000000 46 H 8.494202 7.927720 4.779867 7.380505 4.288990 47 H 13.217125 11.093125 4.694037 11.288004 2.451717 48 H 10.537404 10.067780 6.327533 8.914760 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722106681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2537 2094. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2866 1671. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000740 -0.000003521 -0.000002418 2 9 0.000000488 -0.000002578 -0.000000256 3 9 -0.000000336 0.000001661 0.000000442 4 8 -0.000000266 0.000001756 0.000000758 5 7 -0.000000047 -0.000000977 0.000003848 6 7 -0.000000182 -0.000000421 -0.000001627 7 7 0.000000087 0.000000537 0.000004533 8 7 0.000000057 -0.000001543 0.000006269 9 7 -0.000000724 0.000002384 -0.000000774 10 6 -0.000000127 0.000000157 0.000000142 11 6 0.000000178 -0.000000525 -0.000001829 12 6 0.000000302 -0.000001385 0.000001574 13 6 -0.000000274 0.000000436 0.000000373 14 6 -0.000000202 0.000001224 -0.000003160 15 6 0.000000390 -0.000001073 -0.000002052 16 6 0.000000180 -0.000000662 -0.000000582 17 6 -0.000000377 0.000002290 0.000000854 18 6 0.000000377 -0.000001443 -0.000001815 19 6 0.000000156 -0.000000493 0.000000054 20 6 -0.000000484 0.000002715 0.000000718 21 6 0.000000222 -0.000002042 0.000004409 22 6 0.000000641 -0.000003180 -0.000002333 23 6 -0.000000326 0.000001259 0.000000588 24 6 0.000000227 -0.000000574 -0.000001667 25 6 -0.000000310 0.000000679 0.000005914 26 6 0.000000470 -0.000001484 -0.000002119 27 6 -0.000000185 0.000001284 -0.000001329 28 6 0.000000046 -0.000000815 -0.000001830 29 6 -0.000000440 0.000001940 -0.000000824 30 6 -0.000000290 0.000000968 -0.000001245 31 6 0.000000108 0.000002025 -0.000001146 32 1 0.000000419 -0.000001510 -0.000002200 33 1 0.000000302 -0.000001652 0.000001622 34 1 0.000000508 -0.000002671 0.000001140 35 1 -0.000000404 0.000002303 -0.000002738 36 1 -0.000000265 0.000001784 -0.000003119 37 1 -0.000000048 0.000000772 -0.000004600 38 1 -0.000000407 0.000001758 0.000002024 39 1 -0.000000687 0.000003403 0.000000982 40 1 0.000000314 -0.000001569 -0.000000274 41 1 -0.000000846 0.000004085 0.000001047 42 1 0.000000536 -0.000003278 0.000004114 43 1 0.000000932 -0.000004340 -0.000002609 44 1 -0.000000439 0.000001476 0.000007065 45 1 0.000000625 -0.000002967 -0.000002523 46 1 -0.000000360 0.000001961 -0.000000802 47 1 0.000000368 -0.000001552 -0.000002153 48 1 -0.000000648 0.000003400 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007065 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000122 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= -7.28D-12 DEPred=-1.50D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00196 0.00317 0.00363 0.00616 Eigenvalues --- 0.00741 0.01015 0.01329 0.01518 0.01526 Eigenvalues --- 0.01832 0.01851 0.01987 0.02101 0.02120 Eigenvalues --- 0.02172 0.02178 0.02195 0.02212 0.02218 Eigenvalues --- 0.02228 0.02235 0.02238 0.02259 0.02267 Eigenvalues --- 0.02279 0.02304 0.02313 0.02330 0.02494 Eigenvalues --- 0.02529 0.02669 0.02957 0.03897 0.04169 Eigenvalues --- 0.04959 0.05041 0.05510 0.05597 0.05683 Eigenvalues --- 0.05795 0.05889 0.06726 0.06922 0.07193 Eigenvalues --- 0.07820 0.08261 0.08627 0.09384 0.12800 Eigenvalues --- 0.14902 0.15288 0.15758 0.15957 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16043 0.16080 0.16096 0.16652 0.17324 Eigenvalues --- 0.18024 0.19213 0.20389 0.21970 0.22315 Eigenvalues --- 0.22755 0.23131 0.23326 0.23924 0.24136 Eigenvalues --- 0.24194 0.24660 0.24811 0.24890 0.25023 Eigenvalues --- 0.25295 0.25773 0.25882 0.26516 0.27384 Eigenvalues --- 0.28497 0.28901 0.29493 0.30832 0.31782 Eigenvalues --- 0.32181 0.32773 0.34116 0.34571 0.34706 Eigenvalues --- 0.34783 0.34811 0.35013 0.35245 0.35347 Eigenvalues --- 0.35515 0.35545 0.35560 0.35625 0.35650 Eigenvalues --- 0.35712 0.35776 0.35822 0.36030 0.36195 Eigenvalues --- 0.36496 0.40560 0.42246 0.42782 0.43047 Eigenvalues --- 0.43411 0.44563 0.45323 0.46435 0.46662 Eigenvalues --- 0.46889 0.47122 0.47680 0.47975 0.48153 Eigenvalues --- 0.48756 0.49637 0.49859 0.50672 0.52669 Eigenvalues --- 0.53233 0.54404 0.55907 0.56754 0.61543 Eigenvalues --- 0.63572 0.67064 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.75676678D-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: 0.17914 0.82086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 -0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 -0.00000 0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 0.00000 -0.00000 2.04470 A49 2.11247 0.00000 -0.00000 0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 -0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A54 1.92773 0.00000 -0.00000 0.00000 -0.00000 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-3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.479588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737076 2.564730 2 9 0 -3.544773 -1.107365 1.738458 3 9 0 -7.011348 -1.099625 -1.401408 4 8 0 -0.866046 0.263483 -1.274697 5 7 0 -2.120256 2.042328 0.700329 6 7 0 1.542523 -1.025600 0.240067 7 7 0 -1.828657 2.733621 -0.426335 8 7 0 -3.467574 3.764088 0.718056 9 7 0 8.636032 0.981161 -1.648109 10 6 0 -1.556168 -0.220561 -0.145404 11 6 0 -0.890704 -1.571311 0.260460 12 6 0 -1.423956 0.804101 1.004483 13 6 0 -3.034906 -0.459611 -0.480262 14 6 0 -0.808302 -2.532560 -0.929256 15 6 0 0.475830 -1.395617 0.874103 16 6 0 -3.959172 -0.888794 0.467919 17 6 0 -3.520973 -0.258241 -1.770969 18 6 0 2.648809 -0.981804 1.064796 19 6 0 -5.295037 -1.111720 0.193892 20 6 0 -4.854978 -0.468478 -2.098796 21 6 0 -3.099358 2.671313 1.364272 22 6 0 2.405619 -1.334672 2.360990 23 6 0 -5.718579 -0.891581 -1.105069 24 6 0 3.945436 -0.568350 0.497399 25 6 0 -2.664429 3.753308 -0.371658 26 6 0 5.125015 -0.624054 1.248534 27 6 0 4.006334 -0.107675 -0.821914 28 6 0 6.332195 -0.226177 0.702678 29 6 0 5.208919 0.291831 -1.378934 30 6 0 6.379047 0.234992 -0.616892 31 6 0 7.627759 0.647643 -1.187541 32 1 0 -1.534389 -2.011850 1.025325 33 1 0 -0.367353 1.031235 1.152858 34 1 0 -1.840864 0.414378 1.931293 35 1 0 -0.152130 -2.126615 -1.698682 36 1 0 -1.796701 -2.698736 -1.361680 37 1 0 -0.410328 -3.496115 -0.604039 38 1 0 -1.061910 1.216693 -1.354013 39 1 0 -2.822831 0.065048 -2.532461 40 1 0 -5.975417 -1.444167 0.967247 41 1 0 -5.224037 -0.310135 -3.104694 42 1 0 -3.501605 2.306766 2.298591 43 1 0 3.091888 -1.375276 3.193036 44 1 0 -2.689580 4.510785 -1.142080 45 1 0 5.107728 -0.987283 2.269391 46 1 0 3.094601 -0.066078 -1.404045 47 1 0 7.240170 -0.273768 1.292405 48 1 0 5.246050 0.648940 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418639 0.000000 3 F 8.739289 4.677174 0.000000 4 O 4.621152 4.258392 6.295939 0.000000 5 N 5.098851 3.609367 6.181581 2.939057 0.000000 6 N 2.557018 5.304003 8.710260 3.123692 4.799997 7 N 5.965156 4.731232 6.519572 2.783508 1.353620 8 N 7.173630 4.977774 6.380137 4.795127 2.186329 9 N 9.344852 12.814164 15.787052 9.536456 11.060695 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359761 2.392442 3.842352 12 C 3.690265 2.947930 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913774 14 C 3.907563 4.078744 6.383886 2.817893 5.030544 15 C 1.746420 4.122554 7.830925 3.028298 4.311534 16 C 5.224226 1.354168 3.585332 3.732544 3.468011 17 C 6.263105 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231376 9.970691 4.402065 5.658816 19 C 6.523378 2.334337 2.343256 4.864555 4.503747 20 C 7.400922 4.104795 2.352578 4.138416 4.649511 21 C 5.974326 3.823195 6.096935 4.213013 1.339807 22 C 1.715954 5.987184 10.143477 5.145494 5.886040 23 C 7.484975 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611439 11.132782 5.194481 6.606773 25 C 7.101059 5.371568 6.595987 4.028465 2.091107 26 C 4.702330 8.697059 12.431398 6.561039 7.739772 27 C 4.972724 8.035801 11.077413 4.907429 6.668946 28 C 6.075434 9.970147 13.536625 7.480939 8.751574 29 C 6.288948 9.396968 12.299251 6.075926 7.816930 30 C 6.760021 10.287458 13.479589 7.274949 8.788611 31 C 8.189623 11.681909 14.744562 8.502935 10.026614 32 H 2.768342 2.316959 6.059560 3.303623 4.109164 33 H 3.302334 3.874602 7.430175 2.594448 2.073587 34 H 3.426747 2.292639 6.335061 3.354312 2.059989 35 H 4.375187 4.935871 6.942042 2.530219 5.197005 36 H 4.777781 3.898599 5.454473 3.106191 5.180179 37 H 3.805481 4.584558 7.067703 3.846042 5.941346 38 H 5.231092 4.596655 6.384621 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334599 3.854112 40 H 6.918746 2.572204 2.608139 5.835071 5.204725 41 H 8.358690 5.187642 2.592095 4.761303 5.444790 42 H 5.873642 3.460044 6.132845 4.887695 2.128966 43 H 2.451548 6.799474 11.102264 6.189621 6.712679 44 H 8.037844 6.371222 7.086722 4.624114 3.132392 45 H 4.431610 8.669607 12.663308 7.057687 7.992763 46 H 4.903115 7.418955 10.158662 3.976439 6.005705 47 H 6.773649 10.826303 14.527368 8.519940 9.660871 48 H 7.111389 9.874371 12.421821 6.227053 8.113317 6 7 8 9 10 6 N 0.000000 7 N 5.093200 0.000000 8 N 6.947709 2.248898 0.000000 9 N 7.609872 10.680522 12.642812 0.000000 10 C 3.224681 2.979994 4.502939 10.372232 0.000000 11 C 2.493755 4.459134 5.942737 10.045718 1.559517 12 C 3.568212 2.435994 3.608315 10.405333 1.545850 13 C 4.668199 3.413895 4.411666 11.817381 1.534908 14 C 3.027313 5.387645 7.030870 10.102397 2.553246 15 C 1.294894 4.904325 6.495948 8.865637 2.559135 16 C 5.508111 4.296589 4.685461 12.907884 2.568488 17 C 5.502009 3.690964 4.730457 12.220637 2.550360 18 C 1.380567 6.006293 7.749443 6.860023 4.441387 19 C 6.838258 5.214127 5.233342 14.207315 3.858552 20 C 6.834376 4.712662 5.270119 13.576153 3.841790 21 C 6.039707 2.196551 1.321868 12.233169 3.608807 22 C 2.310579 6.499944 7.949275 7.762345 4.818611 23 C 7.385862 5.360435 5.483252 14.486439 4.323990 24 C 2.459530 6.715389 8.589030 5.385711 5.549937 25 C 6.396140 1.319570 1.353749 11.705321 4.131714 26 C 3.743326 7.901438 9.662804 4.826437 6.836964 27 C 2.835622 6.502043 8.556948 4.827242 5.604627 28 C 4.877913 8.754117 10.581017 3.505928 7.933823 29 C 4.218915 7.509811 9.577864 3.506099 6.895691 30 C 5.071038 8.581716 10.544788 2.591169 7.962253 31 C 6.470541 9.713626 11.681179 1.157571 9.283552 32 H 3.325163 4.971258 6.098613 10.933564 2.140047 33 H 2.951505 2.743606 4.155588 9.429149 2.160037 34 H 4.047356 3.307181 3.916463 11.085969 2.190176 35 H 2.800506 5.296367 7.178660 9.321621 2.831437 36 H 4.063914 5.512385 6.991796 11.066417 2.771017 37 H 3.260305 6.391623 7.987818 10.147547 3.500365 38 H 3.788408 1.936378 4.070616 9.705258 1.941835 39 H 5.285143 3.541953 4.966331 11.529392 2.717360 40 H 7.564616 6.049099 5.785956 15.040504 4.718577 41 H 7.581929 5.288352 5.856438 13.996092 4.713669 42 H 6.386346 3.225862 2.150125 12.831832 4.018112 43 H 3.353033 7.361701 8.692820 7.728325 5.838063 44 H 7.104405 2.100426 2.150102 11.873659 4.966248 45 H 4.102476 8.320186 9.925622 5.627655 7.129279 46 H 2.456162 5.747407 7.888955 5.644797 4.820549 47 H 5.842588 9.707835 11.458182 3.488538 8.913231 48 H 4.847531 7.635379 9.765429 3.488565 7.219182 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075139 0.000000 15 C 1.508258 2.909458 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818645 4.482310 17 C 3.573397 3.637195 1.393821 3.638625 4.925898 18 C 3.677314 4.447529 5.913080 4.281671 2.220235 19 C 4.428747 4.394621 2.447022 4.838495 5.817748 20 C 4.743184 4.798095 2.435651 4.690826 6.173754 21 C 4.908809 2.534344 3.634439 6.131027 5.437109 22 C 3.915861 4.591307 6.199819 4.752888 2.436930 23 C 5.063109 5.076350 2.789100 5.180207 6.522413 24 C 4.944727 5.565171 7.049314 5.337742 3.586704 25 C 5.647763 3.482866 4.230572 6.577861 6.158293 26 C 6.169479 6.707325 8.342667 6.602228 4.727624 27 C 5.224438 5.801303 7.058304 5.391874 4.123073 28 C 7.360381 7.830098 9.444386 7.679147 5.974444 29 C 6.585159 7.066692 8.326640 6.662308 5.506886 30 C 7.542000 7.989968 9.440533 7.708106 6.303168 31 C 8.921024 9.314665 10.743309 9.019286 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584235 34 H 2.763593 1.088427 2.829344 4.234781 3.124229 35 H 2.166123 4.184942 3.545962 1.089664 2.747347 36 H 2.173305 4.243528 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421531 2.732426 3.781749 3.762088 39 H 3.769773 3.874664 2.128794 3.657343 4.961793 40 H 5.135175 5.076603 3.422168 5.610740 6.452102 41 H 5.629617 5.706792 3.420859 5.400964 7.035452 42 H 5.100026 2.872167 3.948756 6.410301 5.617544 43 H 4.949695 5.471042 7.202025 5.791726 3.495944 44 H 6.495764 4.466435 5.026141 7.293367 6.997885 45 H 6.352801 6.889989 8.610547 6.900626 4.854693 46 H 4.573725 5.193801 6.211208 4.641294 3.716934 47 H 8.298171 8.735661 10.428522 8.649613 6.869484 48 H 7.048105 7.490955 8.572901 6.996063 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828713 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770555 4.311587 6.817358 4.527928 4.993328 22 C 6.655305 7.304538 1.365202 8.002882 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382865 24 C 7.911156 7.809541 1.474491 9.261410 9.175920 25 C 4.891866 4.334081 7.260522 5.559536 5.060137 26 C 9.121508 9.165387 2.508653 10.484635 10.527540 27 C 8.106979 7.588394 2.483274 9.410391 8.960104 28 C 10.315348 10.158980 3.777490 11.671999 11.535155 29 C 9.426486 8.755986 3.761400 10.713395 10.118216 30 C 10.455548 9.979257 4.268880 11.779441 11.353159 31 C 11.805006 11.200680 5.702461 13.114967 12.565621 32 H 2.729750 3.852392 4.308329 3.955248 4.813362 33 H 4.129990 4.489636 3.627301 5.458383 5.741182 34 H 2.885645 4.120913 4.780932 4.156783 5.109397 35 H 4.551915 3.852940 4.097885 5.573269 5.002628 36 H 3.361489 3.016065 5.347729 4.144487 3.856223 37 H 4.532275 4.639145 4.297103 5.493852 5.581739 38 H 4.018288 2.897632 4.945044 5.073153 4.216856 39 H 3.347142 1.082491 6.631365 3.863881 2.145305 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711109 4.810505 7.082693 4.396840 5.373138 43 H 7.574984 8.343803 2.209195 8.910939 9.590540 44 H 5.775761 4.881631 7.971024 6.339226 5.513376 45 H 9.244657 9.555652 2.738131 10.608520 10.890626 46 H 7.344169 6.628527 2.670667 8.604231 7.990019 47 H 11.246479 11.188686 4.651205 12.611118 12.563071 48 H 9.763956 8.836365 4.628265 10.997771 10.167157 21 22 23 24 25 21 C 0.000000 22 C 6.880852 0.000000 23 C 5.064797 8.843782 0.000000 24 C 7.802308 2.535992 9.801304 0.000000 25 C 2.091251 7.685069 5.607202 7.944954 0.000000 26 C 8.860764 3.022855 11.099304 1.399540 9.080845 27 C 7.936815 3.768115 9.760564 1.398756 7.720686 28 C 9.888748 4.404175 12.203764 2.419884 9.895945 29 C 9.067226 4.948842 10.994802 2.420110 8.659447 30 C 9.985030 5.207664 12.159771 2.794542 9.706860 31 C 11.210621 6.617582 13.435056 4.228140 10.781462 32 H 4.949346 4.215000 4.827114 5.691298 6.038675 33 H 3.193494 3.840113 6.118094 4.646337 3.874324 34 H 2.645576 4.612638 5.095262 6.041778 4.138876 35 H 6.409988 4.863146 5.732629 4.903163 6.530400 36 H 6.161586 5.777407 4.325828 6.400536 6.584980 37 H 7.010157 4.625234 5.933983 5.362616 7.595334 38 H 3.695428 5.686340 5.117749 5.629175 3.157135 39 H 4.696127 7.296695 3.367186 7.442492 4.277548 40 H 5.036518 8.496839 2.160048 9.970514 6.306271 41 H 5.777105 9.441134 2.140363 9.854998 5.525635 42 H 1.080579 6.939687 5.170038 8.183460 3.150172 43 H 7.619106 1.079313 9.814886 2.940430 8.493797 44 H 3.135821 8.508931 6.193687 8.515218 1.080719 45 H 9.031103 2.725888 11.340417 2.160181 9.479175 46 H 7.315873 4.032309 8.856804 2.142823 6.987127 47 H 10.751023 5.063623 13.193132 3.402070 10.820698 48 H 9.376436 5.889393 11.147971 3.402579 8.736899 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737180 4.932137 6.831375 6.168590 7.019966 34 H 7.075873 6.484013 8.289674 7.789228 8.607692 35 H 6.228325 4.705068 7.171099 5.889989 7.028778 36 H 7.682947 6.378100 8.743801 7.617250 8.718045 37 H 6.505442 5.570987 7.606682 6.820919 7.747060 38 H 6.959859 5.265375 7.809265 6.338713 7.541546 39 H 8.828309 7.042251 9.714187 8.117331 9.400683 40 H 11.134240 10.228522 12.370562 11.558877 12.568288 41 H 11.231741 9.510616 12.167564 10.591845 11.879304 42 H 9.171200 8.481523 10.279414 9.667337 10.508072 43 H 2.911878 4.308462 4.245221 5.306975 5.283364 44 H 9.651398 8.140512 10.355402 8.957787 10.039831 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339449 3.261688 0.000000 34 H 9.971778 2.607928 1.776995 0.000000 35 H 8.275533 3.056800 4.260236 4.741854 0.000000 36 H 10.002450 2.497682 4.720023 4.531788 1.773557 37 H 9.062121 2.474143 4.856484 4.875070 1.772128 38 H 8.709872 4.038313 2.607912 3.470405 3.481982 39 H 10.552870 4.316414 4.532600 4.583818 3.554042 40 H 13.930728 4.477541 6.132899 4.634447 6.440775 41 H 13.029254 5.793652 6.596469 6.109987 5.567828 42 H 11.780006 4.913410 3.572566 2.544425 6.844855 43 H 6.622370 5.148459 4.681877 5.396935 5.917522 44 H 11.016960 6.969712 4.771451 5.191000 7.127659 45 H 4.579729 6.834848 5.941176 7.096612 6.686538 46 H 4.594104 5.578119 4.441505 5.976130 3.856668 47 H 2.673828 8.949030 7.719903 9.129453 8.186925 48 H 2.673286 8.049715 6.655115 8.309830 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983787 4.816386 0.000000 39 H 3.172092 4.713901 2.411612 0.000000 40 H 4.945656 6.135931 6.050701 4.946158 0.000000 41 H 4.526604 6.290909 4.766486 2.496798 4.293169 42 H 6.431122 7.187120 4.525693 5.368901 4.686333 43 H 6.811409 5.584018 6.681915 8.357018 9.336750 44 H 7.267919 8.342357 3.680390 4.659989 7.120916 45 H 7.986544 6.708188 7.486721 9.330539 11.168726 46 H 5.554954 4.968872 4.350239 6.025489 9.475620 47 H 9.725722 8.515288 8.840222 10.770719 13.271296 48 H 7.866937 7.239288 6.419511 8.091038 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245833 0.000000 43 H 10.485730 7.604710 0.000000 44 H 5.789352 4.165970 9.320102 0.000000 45 H 11.665534 9.218038 2.251060 10.132368 0.000000 46 H 8.494204 7.927789 4.779871 7.380585 4.288990 47 H 13.217119 11.093120 4.694035 11.287984 2.451716 48 H 10.537405 10.067849 6.327538 8.914843 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717653699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2895 1267. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000763 -0.000003573 -0.000002388 2 9 0.000000505 -0.000002540 -0.000000459 3 9 -0.000000295 0.000001681 0.000000480 4 8 -0.000000336 0.000001726 0.000000759 5 7 0.000000204 -0.000001018 0.000003349 6 7 0.000000025 -0.000000356 -0.000001681 7 7 -0.000000202 0.000000536 0.000004442 8 7 0.000000030 -0.000001150 0.000006242 9 7 -0.000000522 0.000002495 -0.000000806 10 6 -0.000000032 0.000000169 0.000000175 11 6 0.000000190 -0.000000503 -0.000001814 12 6 0.000000234 -0.000001446 0.000001619 13 6 -0.000000075 0.000000510 0.000000390 14 6 -0.000000186 0.000001255 -0.000003117 15 6 0.000000266 -0.000001118 -0.000002015 16 6 0.000000193 -0.000000784 -0.000000057 17 6 -0.000000511 0.000002293 0.000000623 18 6 0.000000440 -0.000001402 -0.000001894 19 6 0.000000042 -0.000000470 -0.000000038 20 6 -0.000000493 0.000002710 0.000000770 21 6 0.000000178 -0.000001947 0.000004663 22 6 0.000000645 -0.000003161 -0.000002441 23 6 -0.000000329 0.000001289 0.000000450 24 6 0.000000132 -0.000000604 -0.000001708 25 6 -0.000000118 0.000000288 0.000005981 26 6 0.000000281 -0.000001587 -0.000002127 27 6 -0.000000205 0.000001213 -0.000001037 28 6 0.000000210 -0.000000822 -0.000001849 29 6 -0.000000472 0.000002054 -0.000000912 30 6 -0.000000222 0.000000993 -0.000001201 31 6 -0.000000150 0.000001914 -0.000001111 32 1 0.000000321 -0.000001498 -0.000002228 33 1 0.000000289 -0.000001641 0.000001626 34 1 0.000000506 -0.000002723 0.000001187 35 1 -0.000000380 0.000002301 -0.000002775 36 1 -0.000000282 0.000001782 -0.000003123 37 1 -0.000000039 0.000000785 -0.000004588 38 1 -0.000000407 0.000001790 0.000002077 39 1 -0.000000687 0.000003369 0.000000963 40 1 0.000000310 -0.000001548 -0.000000268 41 1 -0.000000809 0.000004076 0.000001095 42 1 0.000000537 -0.000003332 0.000004254 43 1 0.000000895 -0.000004340 -0.000002591 44 1 -0.000000454 0.000001455 0.000007067 45 1 0.000000653 -0.000003012 -0.000002608 46 1 -0.000000369 0.000002021 -0.000000798 47 1 0.000000372 -0.000001594 -0.000002194 48 1 -0.000000646 0.000003465 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007067 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000034 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= 1.32D-11 DEPred=-5.48D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00287 0.00295 0.00384 0.00531 Eigenvalues --- 0.00683 0.01019 0.01299 0.01511 0.01524 Eigenvalues --- 0.01842 0.01851 0.01977 0.02104 0.02123 Eigenvalues --- 0.02172 0.02176 0.02190 0.02211 0.02218 Eigenvalues --- 0.02229 0.02234 0.02242 0.02252 0.02268 Eigenvalues --- 0.02279 0.02302 0.02312 0.02328 0.02486 Eigenvalues --- 0.02530 0.02663 0.02967 0.03838 0.04170 Eigenvalues --- 0.04804 0.04977 0.05369 0.05564 0.05650 Eigenvalues --- 0.05690 0.05897 0.06682 0.06772 0.07214 Eigenvalues --- 0.07627 0.08157 0.08522 0.09358 0.11890 Eigenvalues --- 0.13891 0.14855 0.15574 0.15967 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16040 0.16070 0.16088 0.16670 0.17235 Eigenvalues --- 0.17769 0.18790 0.20064 0.21971 0.22279 Eigenvalues --- 0.22578 0.22776 0.23308 0.23651 0.24080 Eigenvalues --- 0.24191 0.24615 0.24819 0.24859 0.25003 Eigenvalues --- 0.25102 0.25765 0.25942 0.26520 0.27240 Eigenvalues --- 0.27836 0.28923 0.29503 0.30589 0.31777 Eigenvalues --- 0.31912 0.32609 0.33916 0.34569 0.34711 Eigenvalues --- 0.34788 0.34844 0.34990 0.35140 0.35243 Eigenvalues --- 0.35470 0.35517 0.35545 0.35563 0.35630 Eigenvalues --- 0.35691 0.35741 0.35767 0.35995 0.36180 Eigenvalues --- 0.36542 0.40136 0.41581 0.42224 0.42791 Eigenvalues --- 0.43372 0.44507 0.45499 0.46164 0.46544 Eigenvalues --- 0.46709 0.47111 0.47676 0.47861 0.48117 Eigenvalues --- 0.48769 0.49161 0.49332 0.50882 0.51861 Eigenvalues --- 0.52657 0.54330 0.55056 0.56704 0.61432 Eigenvalues --- 0.63693 0.66080 1.29256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.16183113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79416 0.20584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 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0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.910186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750012 -1.737055 2.564742 2 9 0 -3.544782 -1.107365 1.738456 3 9 0 -7.011335 -1.099639 -1.401436 4 8 0 -0.866041 0.263497 -1.274680 5 7 0 -2.120272 2.042333 0.700339 6 7 0 1.542527 -1.025591 0.240074 7 7 0 -1.828659 2.733636 -0.426315 8 7 0 -3.467615 3.764073 0.718046 9 7 0 8.636038 0.981129 -1.648134 10 6 0 -1.556168 -0.220552 -0.145393 11 6 0 -0.890701 -1.571299 0.260473 12 6 0 -1.423968 0.804110 1.004497 13 6 0 -3.034903 -0.459608 -0.480261 14 6 0 -0.808299 -2.532551 -0.929240 15 6 0 0.475834 -1.395602 0.874114 16 6 0 -3.959174 -0.888795 0.467913 17 6 0 -3.520961 -0.258239 -1.770972 18 6 0 2.648816 -0.981796 1.064800 19 6 0 -5.295035 -1.111728 0.193876 20 6 0 -4.854963 -0.468482 -2.098808 21 6 0 -3.099398 2.671300 1.364264 22 6 0 2.405627 -1.334657 2.360995 23 6 0 -5.718569 -0.891590 -1.105087 24 6 0 3.945442 -0.568351 0.497397 25 6 0 -2.664445 3.753310 -0.371651 26 6 0 5.125026 -0.624074 1.248522 27 6 0 4.006335 -0.107664 -0.821913 28 6 0 6.332206 -0.226205 0.702661 29 6 0 5.208920 0.291835 -1.378939 30 6 0 6.379053 0.234976 -0.616906 31 6 0 7.627765 0.647619 -1.187561 32 1 0 -1.534384 -2.011839 1.025341 33 1 0 -0.367367 1.031249 1.152878 34 1 0 -1.840880 0.414384 1.931304 35 1 0 -0.152133 -2.126605 -1.698670 36 1 0 -1.796699 -2.698734 -1.361659 37 1 0 -0.410318 -3.496104 -0.604023 38 1 0 -1.061904 1.216706 -1.353995 39 1 0 -2.822816 0.065054 -2.532458 40 1 0 -5.975419 -1.444177 0.967227 41 1 0 -5.224015 -0.310140 -3.104708 42 1 0 -3.501660 2.306743 2.298573 43 1 0 3.091898 -1.375259 3.193040 44 1 0 -2.689590 4.510792 -1.142069 45 1 0 5.107743 -0.987313 2.269376 46 1 0 3.094598 -0.066052 -1.404037 47 1 0 7.240185 -0.273812 1.292380 48 1 0 5.246047 0.648953 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418655 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621146 4.258393 6.295939 0.000000 5 N 5.098853 3.609365 6.181580 2.939057 0.000000 6 N 2.557018 5.304013 8.710257 3.123687 4.800010 7 N 5.965152 4.731236 6.519585 2.783513 1.353620 8 N 7.173638 4.977761 6.380114 4.795121 2.186329 9 N 9.344852 12.814179 15.787043 9.536455 11.060728 10 C 3.868214 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392443 3.842352 12 C 3.690267 2.947929 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131612 2.420319 2.913773 14 C 3.907564 4.078737 6.383874 2.817898 5.030544 15 C 1.746421 4.122563 7.830927 3.028292 4.311539 16 C 5.224238 1.354168 3.585332 3.732543 3.468010 17 C 6.263108 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231391 9.970692 4.402060 5.658833 19 C 6.523391 2.334337 2.343256 4.864555 4.503745 20 C 7.400927 4.104795 2.352578 4.138416 4.649511 21 C 5.974336 3.823179 6.096911 4.213007 1.339807 22 C 1.715954 5.987202 10.143485 5.145487 5.886052 23 C 7.484984 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611454 11.132780 5.194477 6.606796 25 C 7.101059 5.371565 6.595985 4.028464 2.091107 26 C 4.702330 8.697079 12.431399 6.561037 7.739805 27 C 4.972724 8.035811 11.077405 4.907423 6.668962 28 C 6.075434 9.970166 13.536624 7.480938 8.751609 29 C 6.288948 9.396979 12.299241 6.075921 7.816950 30 C 6.760021 10.287474 13.479583 7.274947 8.788641 31 C 8.189624 11.681925 14.744555 8.502933 10.026646 32 H 2.768343 2.316961 6.059566 3.303624 4.109161 33 H 3.302333 3.874602 7.430176 2.594447 2.073587 34 H 3.426756 2.292639 6.335063 3.354312 2.059989 35 H 4.375191 4.935864 6.942020 2.530221 5.197005 36 H 4.777780 3.898585 5.454458 3.106204 5.180179 37 H 3.805481 4.584555 7.067697 3.846045 5.941346 38 H 5.231084 4.596655 6.384624 0.976351 2.453995 39 H 6.480288 4.487372 4.492150 2.334600 3.854112 40 H 6.918761 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444789 42 H 5.873658 3.460018 6.132807 4.887687 2.128966 43 H 2.451548 6.799494 11.102274 6.189614 6.712691 44 H 8.037842 6.371221 7.086726 4.624114 3.132392 45 H 4.431611 8.669630 12.663313 7.057687 7.992799 46 H 4.903115 7.418960 10.158650 3.976429 6.005710 47 H 6.773650 10.826325 14.527369 8.519940 9.660911 48 H 7.111389 9.874378 12.421807 6.227048 8.113332 6 7 8 9 10 6 N 0.000000 7 N 5.093206 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609873 10.680543 12.642864 0.000000 10 C 3.224683 2.979999 4.502932 10.372239 0.000000 11 C 2.493755 4.459137 5.942732 10.045717 1.559517 12 C 3.568226 2.435994 3.608314 10.405360 1.545851 13 C 4.668199 3.413904 4.411651 11.817382 1.534907 14 C 3.027310 5.387652 7.030860 10.102389 2.553246 15 C 1.294893 4.904325 6.495953 8.865637 2.559135 16 C 5.508115 4.296596 4.685444 12.907890 2.568488 17 C 5.502004 3.690976 4.730439 12.220628 2.550360 18 C 1.380567 6.006299 7.749467 6.860023 4.441390 19 C 6.838261 5.214137 5.233322 14.207317 3.858552 20 C 6.834370 4.712675 5.270097 13.576141 3.841790 21 C 6.039724 2.196551 1.321868 12.233220 3.608799 22 C 2.310578 6.499945 7.949296 7.762346 4.818613 23 C 7.385860 5.360447 5.483229 14.486433 4.323990 24 C 2.459530 6.715400 8.589063 5.385711 5.549942 25 C 6.396149 1.319570 1.353749 11.705355 4.131713 26 C 3.743325 7.901457 9.662852 4.826437 6.836972 27 C 2.835623 6.502048 8.556971 4.827242 5.604629 28 C 4.877912 8.754139 10.581070 3.505929 7.933831 29 C 4.218916 7.509820 9.577894 3.506099 6.895694 30 C 5.071038 8.581734 10.544833 2.591169 7.962259 31 C 6.470541 9.713646 11.681228 1.157571 9.283559 32 H 3.325163 4.971260 6.098604 10.933563 2.140047 33 H 2.951524 2.743601 4.155592 9.429183 2.160037 34 H 4.047373 3.307180 3.916463 11.086000 2.190176 35 H 2.800506 5.296373 7.178651 9.321616 2.831434 36 H 4.063913 5.512398 6.991782 11.066412 2.771019 37 H 3.260297 6.391629 7.987810 10.147529 3.500365 38 H 3.788405 1.936382 4.070611 9.705262 1.941836 39 H 5.285135 3.541965 4.966315 11.529378 2.717360 40 H 7.564620 6.049108 5.785935 15.040509 4.718577 41 H 7.581921 5.288365 5.856416 13.996073 4.713669 42 H 6.386367 3.225862 2.150125 12.831893 4.018100 43 H 3.353033 7.361700 8.692845 7.728326 5.838065 44 H 7.104412 2.100427 2.150102 11.873689 4.966248 45 H 4.102474 8.320208 9.925677 5.627656 7.129287 46 H 2.456164 5.747403 7.888962 5.644797 4.820547 47 H 5.842587 9.707861 11.458244 3.488539 8.913240 48 H 4.847532 7.635384 9.765451 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075132 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818636 4.482315 17 C 3.573397 3.637195 1.393821 3.638618 4.925895 18 C 3.677314 4.447545 5.913083 4.281668 2.220235 19 C 4.428747 4.394622 2.447022 4.838484 5.817752 20 C 4.743183 4.798095 2.435651 4.690817 6.173752 21 C 4.908803 2.534344 3.634421 6.131017 5.437115 22 C 3.915861 4.591319 6.199823 4.752886 2.436930 23 C 5.063108 5.076351 2.789100 5.180196 6.522415 24 C 4.944727 5.565192 7.049316 5.337737 3.586703 25 C 5.647762 3.482865 4.230570 6.577860 6.158294 26 C 6.169477 6.707352 8.342672 6.602218 4.727623 27 C 5.224438 5.801318 7.058301 5.391873 4.123073 28 C 7.360380 7.830127 9.444390 7.679137 5.974443 29 C 6.585159 7.066710 8.326638 6.662305 5.506886 30 C 7.541999 7.989993 9.440534 7.708099 6.303167 31 C 8.921024 9.314691 10.743310 9.019279 7.718509 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584241 34 H 2.763594 1.088427 2.829345 4.234780 3.124238 35 H 2.166123 4.184945 3.545950 1.089664 2.747349 36 H 2.173305 4.243529 2.706233 1.091575 3.444015 37 H 2.164023 4.701772 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781754 3.762082 39 H 3.769772 3.874665 2.128794 3.657340 4.961788 40 H 5.135175 5.076603 3.422168 5.610729 6.452108 41 H 5.629616 5.706792 3.420859 5.400956 7.035449 42 H 5.100017 2.872167 3.948731 6.410284 5.617553 43 H 4.949695 5.471053 7.202031 5.791724 3.495944 44 H 6.495765 4.466434 5.026143 7.293369 6.997885 45 H 6.352799 6.890019 8.610554 6.900613 4.854692 46 H 4.573726 5.193809 6.211202 4.641299 3.716934 47 H 8.298169 8.735693 10.428528 8.649601 6.869483 48 H 7.048106 7.490969 8.572897 6.996063 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770535 4.311568 6.817385 4.527906 4.993306 22 C 6.655316 7.304538 1.365201 8.002893 8.564828 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809535 1.474491 9.261415 9.175913 25 C 4.891864 4.334079 7.260535 5.559534 5.060135 26 C 9.121519 9.165384 2.508652 10.484644 10.527536 27 C 8.106981 7.588384 2.483274 9.410391 8.960092 28 C 10.315358 10.158975 3.777489 11.672007 11.535149 29 C 9.426489 8.755975 3.761400 10.713394 10.118203 30 C 10.455554 9.979249 4.268880 11.779444 11.353150 31 C 11.805012 11.200672 5.702461 13.114970 12.565610 32 H 2.729754 3.852398 4.308329 3.955254 4.813368 33 H 4.129991 4.489636 3.627322 5.458383 5.741182 34 H 2.885646 4.120914 4.780953 4.156785 5.109398 35 H 4.551902 3.852924 4.097886 5.573253 5.002608 36 H 3.361474 3.016063 5.347727 4.144470 3.856215 37 H 4.532271 4.639142 4.297093 5.493847 5.581734 38 H 4.018290 2.897636 4.945040 5.073156 4.216859 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711078 4.810478 7.082728 4.396804 5.373105 43 H 7.574997 8.343804 2.209195 8.910953 9.590543 44 H 5.775762 4.881634 7.971033 6.339229 5.513380 45 H 9.244671 9.555652 2.738130 10.608533 10.890625 46 H 7.344167 6.628514 2.670668 8.604226 7.990005 47 H 11.246492 11.188683 4.651205 12.611128 12.563067 48 H 9.763955 8.836352 4.628265 10.997767 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880877 0.000000 23 C 5.064774 8.843788 0.000000 24 C 7.802343 2.535992 9.801303 0.000000 25 C 2.091251 7.685077 5.607200 7.944974 0.000000 26 C 8.860814 3.022856 11.099306 1.399540 9.080876 27 C 7.936841 3.768114 9.760558 1.398756 7.720698 28 C 9.888802 4.404176 12.203764 2.419884 9.895980 29 C 9.067258 4.948842 10.994795 2.420110 8.659465 30 C 9.985076 5.207664 12.159767 2.794542 9.706889 31 C 11.210670 6.617583 13.435051 4.228140 10.781495 32 H 4.949336 4.215000 4.827120 5.691298 6.038673 33 H 3.193500 3.840124 6.118094 4.646363 3.874323 34 H 2.645576 4.612657 5.095263 6.041803 4.138875 35 H 6.409978 4.863147 5.732609 4.903161 6.530398 36 H 6.161570 5.777405 4.325814 6.400532 6.584982 37 H 7.010148 4.625227 5.933978 5.362603 7.595334 38 H 3.695423 5.686333 5.117753 5.629174 3.157134 39 H 4.696111 7.296690 3.367186 7.442482 4.277547 40 H 5.036496 8.496853 2.160049 9.970522 6.306268 41 H 5.777084 9.441133 2.140363 9.854988 5.525634 42 H 1.080579 6.939721 5.170001 8.183503 3.150172 43 H 7.619135 1.079313 9.814895 2.940431 8.493806 44 H 3.135821 8.508935 6.193691 8.515233 1.080719 45 H 9.031159 2.725889 11.340423 2.160181 9.479211 46 H 7.315884 4.032309 8.856793 2.142823 6.987126 47 H 10.751085 5.063623 13.193134 3.402070 10.820740 48 H 9.376461 5.889393 11.147960 3.402579 8.736910 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737213 4.932159 6.831410 6.168614 7.019998 34 H 7.075905 6.484031 8.289707 7.789249 8.607721 35 H 6.228318 4.705070 7.171092 5.889989 7.028774 36 H 7.682938 6.378101 8.743793 7.617250 8.718041 37 H 6.505421 5.570980 7.606660 6.820909 7.747043 38 H 6.959861 5.265370 7.809269 6.338710 7.541548 39 H 8.828301 7.042237 9.714178 8.117316 9.400670 40 H 11.134253 10.228524 12.370573 11.558879 12.568294 41 H 11.231733 9.510600 12.167553 10.591827 11.879289 42 H 9.171260 8.481556 10.279479 9.667376 10.508127 43 H 2.911879 4.308462 4.245222 5.306974 5.283364 44 H 9.651424 8.140519 10.355432 8.957800 10.039855 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339482 3.261683 0.000000 34 H 9.971808 2.607924 1.776995 0.000000 35 H 8.275528 3.056799 4.260246 4.741856 0.000000 36 H 10.002446 2.497680 4.720028 4.531783 1.773557 37 H 9.062104 2.474145 4.856487 4.875070 1.772128 38 H 8.709875 4.038314 2.607909 3.470405 3.481984 39 H 10.552856 4.316419 4.532600 4.583819 3.554028 40 H 13.930734 4.477546 6.132899 4.634448 6.440759 41 H 13.029237 5.793658 6.596469 6.109988 5.567807 42 H 11.780065 4.913394 3.572576 2.544425 6.844841 43 H 6.622371 5.148460 4.681886 5.396953 5.917524 44 H 11.016987 6.969712 4.771449 5.191000 7.127660 45 H 4.579730 6.834846 5.941211 7.096648 6.686529 46 H 4.594104 5.578121 4.441518 5.976141 3.856676 47 H 2.673828 8.949028 7.719941 9.129489 8.186916 48 H 2.673286 8.049716 6.655136 8.309847 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816389 0.000000 39 H 3.172099 4.713900 2.411616 0.000000 40 H 4.945637 6.135926 6.050703 4.946158 0.000000 41 H 4.526599 6.290904 4.766490 2.496798 4.293170 42 H 6.431096 7.187106 4.525687 5.368879 4.686296 43 H 6.811406 5.584012 6.681908 8.357014 9.336768 44 H 7.267926 8.342359 3.680391 4.659992 7.120917 45 H 7.986532 6.708162 7.486725 9.330533 11.168742 46 H 5.554962 4.968874 4.350228 6.025471 9.475618 47 H 9.725710 8.515262 8.840228 10.770710 13.271310 48 H 7.866940 7.239283 6.419506 8.091021 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245801 0.000000 43 H 10.485730 7.604750 0.000000 44 H 5.789356 4.165970 9.320106 0.000000 45 H 11.665529 9.218106 2.251064 10.132399 0.000000 46 H 8.494185 7.927805 4.779870 7.380580 4.288990 47 H 13.217110 11.093193 4.694036 11.288021 2.451716 48 H 10.537383 10.067880 6.327536 8.914850 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713290504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2169 1039. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3401 3185. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000716 -0.000003508 -0.000002504 2 9 0.000000518 -0.000002533 -0.000000484 3 9 -0.000000257 0.000001680 0.000000515 4 8 -0.000000343 0.000001703 0.000000747 5 7 0.000000125 -0.000001198 0.000003489 6 7 0.000000258 -0.000000225 -0.000001781 7 7 -0.000000037 0.000000372 0.000004185 8 7 0.000000056 -0.000001091 0.000006330 9 7 -0.000000327 0.000002579 -0.000000874 10 6 -0.000000059 0.000000194 0.000000169 11 6 0.000000020 -0.000000348 -0.000001764 12 6 0.000000253 -0.000001465 0.000001652 13 6 -0.000000157 0.000000587 0.000000231 14 6 -0.000000110 0.000001165 -0.000003236 15 6 0.000000321 -0.000001366 -0.000001821 16 6 0.000000003 -0.000000839 -0.000000024 17 6 -0.000000427 0.000002287 0.000000785 18 6 0.000000051 -0.000001477 -0.000002084 19 6 0.000000334 -0.000000456 0.000000177 20 6 -0.000000561 0.000002709 0.000000806 21 6 0.000000283 -0.000001898 0.000004600 22 6 0.000000718 -0.000003223 -0.000002216 23 6 -0.000000400 0.000001332 0.000000210 24 6 0.000000206 -0.000000536 -0.000001701 25 6 -0.000000381 0.000000388 0.000006168 26 6 0.000000456 -0.000001641 -0.000002032 27 6 -0.000000230 0.000001294 -0.000001205 28 6 0.000000237 -0.000000770 -0.000001847 29 6 -0.000000288 0.000002024 -0.000000832 30 6 -0.000000109 0.000001080 -0.000001346 31 6 -0.000000655 0.000001710 -0.000000911 32 1 0.000000315 -0.000001432 -0.000002263 33 1 0.000000277 -0.000001630 0.000001638 34 1 0.000000515 -0.000002780 0.000001173 35 1 -0.000000373 0.000002319 -0.000002763 36 1 -0.000000232 0.000001803 -0.000003084 37 1 -0.000000064 0.000000815 -0.000004562 38 1 -0.000000396 0.000001767 0.000002111 39 1 -0.000000657 0.000003357 0.000000975 40 1 0.000000271 -0.000001558 -0.000000296 41 1 -0.000000838 0.000004078 0.000001076 42 1 0.000000564 -0.000003280 0.000004170 43 1 0.000000898 -0.000004303 -0.000002609 44 1 -0.000000415 0.000001435 0.000007029 45 1 0.000000621 -0.000002966 -0.000002648 46 1 -0.000000374 0.000001974 -0.000000773 47 1 0.000000346 -0.000001560 -0.000002203 48 1 -0.000000669 0.000003429 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007029 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000048 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= 5.91D-12 DEPred=-4.91D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00272 0.00301 0.00335 0.00533 Eigenvalues --- 0.00712 0.01015 0.01330 0.01510 0.01529 Eigenvalues --- 0.01826 0.01844 0.01984 0.02107 0.02123 Eigenvalues --- 0.02172 0.02178 0.02200 0.02212 0.02218 Eigenvalues --- 0.02229 0.02236 0.02236 0.02249 0.02268 Eigenvalues --- 0.02280 0.02304 0.02313 0.02328 0.02505 Eigenvalues --- 0.02531 0.02664 0.02954 0.03901 0.04158 Eigenvalues --- 0.04925 0.04982 0.05487 0.05576 0.05671 Eigenvalues --- 0.05707 0.05880 0.06718 0.06802 0.07183 Eigenvalues --- 0.07817 0.08244 0.08404 0.09375 0.12703 Eigenvalues --- 0.14608 0.15015 0.15566 0.15961 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16044 0.16079 0.16089 0.16656 0.17241 Eigenvalues --- 0.18025 0.19182 0.20455 0.21934 0.22348 Eigenvalues --- 0.22674 0.23192 0.23265 0.23907 0.24139 Eigenvalues --- 0.24188 0.24519 0.24775 0.24822 0.24998 Eigenvalues --- 0.25079 0.25762 0.25948 0.26499 0.27352 Eigenvalues --- 0.28312 0.28962 0.29509 0.30469 0.31526 Eigenvalues --- 0.31859 0.32561 0.33972 0.34571 0.34707 Eigenvalues --- 0.34780 0.34787 0.34964 0.35130 0.35322 Eigenvalues --- 0.35492 0.35516 0.35560 0.35616 0.35635 Eigenvalues --- 0.35704 0.35759 0.35778 0.36008 0.36175 Eigenvalues --- 0.36437 0.40502 0.42246 0.42693 0.42788 Eigenvalues --- 0.43398 0.44338 0.45464 0.46139 0.46621 Eigenvalues --- 0.46818 0.47109 0.47657 0.47923 0.48134 Eigenvalues --- 0.48618 0.49195 0.49631 0.50725 0.52243 Eigenvalues --- 0.52951 0.54324 0.55460 0.56676 0.61466 Eigenvalues --- 0.63694 0.66557 1.29588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.69280819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.83684370D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 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2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 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1.13917 D48 -3.09707 0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04884 0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12767 -0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 -0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15569 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 -0.00000 0.00000 0.00000 0.00000 1.12582 D55 -0.97758 -0.00000 0.00000 0.00000 0.00000 -0.97758 D56 -3.06613 -0.00000 0.00000 0.00000 0.00000 -3.06613 D57 -1.07461 0.00000 0.00000 0.00000 0.00000 -1.07461 D58 3.10518 0.00000 0.00000 0.00000 0.00000 3.10518 D59 1.01662 0.00000 0.00000 0.00000 0.00000 1.01663 D60 -3.11871 -0.00000 0.00000 0.00000 0.00000 -3.11870 D61 1.06108 -0.00000 0.00000 0.00000 0.00000 1.06109 D62 -1.02747 -0.00000 0.00000 0.00000 0.00000 -1.02747 D63 1.94311 -0.00000 0.00000 -0.00001 -0.00001 1.94310 D64 -1.22960 -0.00000 0.00000 -0.00000 -0.00000 -1.22961 D65 -2.15644 -0.00000 0.00000 -0.00001 -0.00001 -2.15645 D66 0.95403 0.00000 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-0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00376 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000021 0.000004 NO Predicted change in Energy=-6.419855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737055 2.564734 2 9 0 -3.544777 -1.107370 1.738453 3 9 0 -7.011340 -1.099631 -1.401427 4 8 0 -0.866043 0.263497 -1.274686 5 7 0 -2.120268 2.042329 0.700342 6 7 0 1.542526 -1.025595 0.240067 7 7 0 -1.828667 2.733630 -0.426316 8 7 0 -3.467601 3.764077 0.718069 9 7 0 8.636041 0.981127 -1.648125 10 6 0 -1.556168 -0.220554 -0.145399 11 6 0 -0.890702 -1.571303 0.260462 12 6 0 -1.423963 0.804104 1.004493 13 6 0 -3.034904 -0.459608 -0.480263 14 6 0 -0.808298 -2.532550 -0.929256 15 6 0 0.475833 -1.395608 0.874105 16 6 0 -3.959173 -0.888796 0.467913 17 6 0 -3.520966 -0.258234 -1.770972 18 6 0 2.648813 -0.981796 1.064797 19 6 0 -5.295035 -1.111726 0.193879 20 6 0 -4.854970 -0.468475 -2.098805 21 6 0 -3.099380 2.671302 1.364282 22 6 0 2.405620 -1.334656 2.360992 23 6 0 -5.718573 -0.891584 -1.105082 24 6 0 3.945440 -0.568350 0.497397 25 6 0 -2.664447 3.753309 -0.371640 26 6 0 5.125017 -0.624039 1.248536 27 6 0 4.006342 -0.107698 -0.821924 28 6 0 6.332198 -0.226171 0.702677 29 6 0 5.208928 0.291800 -1.378948 30 6 0 6.379054 0.234975 -0.616902 31 6 0 7.627767 0.647617 -1.187554 32 1 0 -1.534385 -2.011846 1.025327 33 1 0 -0.367361 1.031242 1.152871 34 1 0 -1.840872 0.414375 1.931301 35 1 0 -0.152129 -2.126601 -1.698682 36 1 0 -1.796697 -2.698730 -1.361678 37 1 0 -0.410318 -3.496104 -0.604042 38 1 0 -1.061911 1.216706 -1.354000 39 1 0 -2.822823 0.065059 -2.532460 40 1 0 -5.975418 -1.444177 0.967231 41 1 0 -5.224025 -0.310130 -3.104703 42 1 0 -3.501631 2.306746 2.298596 43 1 0 3.091889 -1.375257 3.193039 44 1 0 -2.689599 4.510790 -1.142057 45 1 0 5.107727 -0.987249 2.269400 46 1 0 3.094610 -0.066111 -1.404059 47 1 0 7.240171 -0.273750 1.292407 48 1 0 5.246062 0.648891 -2.401612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739292 4.677175 0.000000 4 O 4.621144 4.258392 6.295939 0.000000 5 N 5.098841 3.609363 6.181580 2.939058 0.000000 6 N 2.557018 5.304009 8.710259 3.123691 4.800008 7 N 5.965145 4.731230 6.519573 2.783511 1.353620 8 N 7.173621 4.977764 6.380126 4.795126 2.186329 9 N 9.344852 12.814175 15.787050 9.536460 11.060725 10 C 3.868208 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690255 2.947928 6.374279 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913773 14 C 3.907568 4.078742 6.383881 2.817896 5.030544 15 C 1.746420 4.122558 7.830926 3.028294 4.311536 16 C 5.224229 1.354168 3.585332 3.732543 3.468009 17 C 6.263103 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231383 9.970691 4.402062 5.658824 19 C 6.523381 2.334337 2.343256 4.864555 4.503744 20 C 7.400922 4.104795 2.352578 4.138416 4.649511 21 C 5.974317 3.823185 6.096926 4.213012 1.339807 22 C 1.715954 5.987190 10.143479 5.145487 5.886039 23 C 7.484977 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611447 11.132781 5.194480 6.606788 25 C 7.101048 5.371562 6.595981 4.028466 2.091107 26 C 4.702330 8.697066 12.431398 6.561034 7.739780 27 C 4.972724 8.035812 11.077412 4.907435 6.668978 28 C 6.075434 9.970155 13.536624 7.480937 8.751587 29 C 6.288949 9.396980 12.299250 6.075932 7.816964 30 C 6.760022 10.287468 13.479588 7.274952 8.788637 31 C 8.189624 11.681920 14.744561 8.502938 10.026643 32 H 2.768343 2.316960 6.059563 3.303623 4.109161 33 H 3.302323 3.874602 7.430175 2.594446 2.073587 34 H 3.426739 2.292639 6.335063 3.354312 2.059989 35 H 4.375193 4.935868 6.942031 2.530220 5.197005 36 H 4.777784 3.898593 5.454466 3.106199 5.180180 37 H 3.805489 4.584558 7.067701 3.846044 5.941346 38 H 5.231083 4.596653 6.384620 0.976351 2.453996 39 H 6.480286 4.487371 4.492150 2.334601 3.854113 40 H 6.918751 2.572204 2.608139 5.835071 5.204722 41 H 8.358689 5.187642 2.592095 4.761304 5.444790 42 H 5.873634 3.460031 6.132833 4.887693 2.128966 43 H 2.451548 6.799480 11.102267 6.189614 6.712676 44 H 8.037833 6.371216 7.086717 4.624116 3.132392 45 H 4.431611 8.669612 12.663309 7.057680 7.992760 46 H 4.903116 7.418967 10.158661 3.976450 6.005746 47 H 6.773649 10.826310 14.527367 8.519936 9.660879 48 H 7.111389 9.874383 12.421819 6.227063 8.113360 6 7 8 9 10 6 N 0.000000 7 N 5.093209 0.000000 8 N 6.947721 2.248898 0.000000 9 N 7.609872 10.680552 12.642857 0.000000 10 C 3.224684 2.979995 4.502936 10.372240 0.000000 11 C 2.493755 4.459135 5.942735 10.045717 1.559517 12 C 3.568222 2.435994 3.608315 10.405355 1.545851 13 C 4.668200 3.413896 4.411659 11.817385 1.534907 14 C 3.027310 5.387648 7.030866 10.102388 2.553247 15 C 1.294894 4.904326 6.495950 8.865637 2.559134 16 C 5.508114 4.296588 4.685450 12.907891 2.568487 17 C 5.502007 3.690966 4.730450 12.220636 2.550360 18 C 1.380567 6.006299 7.749455 6.860023 4.441388 19 C 6.838260 5.214126 5.233330 14.207319 3.858552 20 C 6.834374 4.712664 5.270110 13.576150 3.841790 21 C 6.039719 2.196551 1.321868 12.233209 3.608804 22 C 2.310578 6.499940 7.949277 7.762346 4.818609 23 C 7.385862 5.360435 5.483241 14.486438 4.323989 24 C 2.459530 6.715402 8.589051 5.385711 5.549941 25 C 6.396150 1.319570 1.353749 11.705360 4.131713 26 C 3.743327 7.901442 9.662817 4.826437 6.836965 27 C 2.835621 6.502075 8.556988 4.827242 5.604636 28 C 4.877913 8.754128 10.581038 3.505928 7.933825 29 C 4.218915 7.509846 9.577909 3.506099 6.895700 30 C 5.071038 8.581741 10.544824 2.591169 7.962259 31 C 6.470541 9.713654 11.681220 1.157571 9.283560 32 H 3.325163 4.971258 6.098608 10.933563 2.140047 33 H 2.951518 2.743605 4.155590 9.429176 2.160037 34 H 4.047366 3.307180 3.916462 11.085992 2.190177 35 H 2.800504 5.296370 7.178657 9.321613 2.831436 36 H 4.063912 5.512391 6.991791 11.066410 2.771019 37 H 3.260297 6.391626 7.987815 10.147528 3.500365 38 H 3.788411 1.936381 4.070616 9.705271 1.941835 39 H 5.285140 3.541957 4.966327 11.529389 2.717360 40 H 7.564619 6.049098 5.785943 15.040509 4.718576 41 H 7.581926 5.288354 5.856430 13.996085 4.713669 42 H 6.386358 3.225862 2.150125 12.831873 4.018107 43 H 3.353033 7.361695 8.692821 7.728327 5.838061 44 H 7.104416 2.100426 2.150102 11.873700 4.966247 45 H 4.102477 8.320179 9.925622 5.627655 7.129276 46 H 2.456161 5.747450 7.889004 5.644797 4.820562 47 H 5.842589 9.707840 11.458198 3.488538 8.913232 48 H 4.847530 7.635425 9.765486 3.488565 7.219194 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488723 0.000000 16 C 3.150296 3.095337 1.391945 3.818641 4.482312 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677314 4.447536 5.913081 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838490 5.817750 20 C 4.743183 4.798095 2.435651 4.690822 6.173753 21 C 4.908806 2.534343 3.634432 6.131023 5.437110 22 C 3.915861 4.591307 6.199819 4.752889 2.436930 23 C 5.063108 5.076351 2.789100 5.180202 6.522414 24 C 4.944727 5.565184 7.049316 5.337738 3.586704 25 C 5.647763 3.482866 4.230568 6.577861 6.158294 26 C 6.169479 6.707331 8.342667 6.602228 4.727624 27 C 5.224437 5.801327 7.058309 5.391863 4.123072 28 C 7.360381 7.830108 9.444387 7.679145 5.974444 29 C 6.585158 7.066718 8.326645 6.662296 5.506886 30 C 7.541999 7.989988 9.440536 7.708098 6.303167 31 C 8.921024 9.314686 10.743313 9.019278 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184943 3.545956 1.089664 2.747348 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717032 38 H 3.226267 2.421531 2.732425 3.781752 3.762086 39 H 3.769772 3.874665 2.128794 3.657341 4.961790 40 H 5.135175 5.076602 3.422168 5.610735 6.452105 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100021 2.872167 3.948748 6.410294 5.617546 43 H 4.949695 5.471040 7.202025 5.791727 3.495944 44 H 6.495764 4.466435 5.026138 7.293369 6.997886 45 H 6.352803 6.889987 8.610546 6.900631 4.854694 46 H 4.573723 5.193833 6.211215 4.641276 3.716933 47 H 8.298171 8.735668 10.428522 8.649613 6.869484 48 H 7.048104 7.490987 8.572908 6.996046 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770546 4.311581 6.817370 4.527918 4.993321 22 C 6.655309 7.304536 1.365202 8.002885 8.564825 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911160 7.809539 1.474491 9.261413 9.175917 25 C 4.891861 4.334079 7.260530 5.559530 5.060133 26 C 9.121511 9.165384 2.508653 10.484638 10.527537 27 C 8.106986 7.588394 2.483274 9.410396 8.960102 28 C 10.315352 10.158977 3.777490 11.672002 11.535152 29 C 9.426493 8.755986 3.761400 10.713399 10.118214 30 C 10.455554 9.979255 4.268880 11.779445 11.353156 31 C 11.805012 11.200679 5.702461 13.114971 12.565618 32 H 2.729752 3.852395 4.308329 3.955251 4.813364 33 H 4.129990 4.489636 3.627311 5.458383 5.741182 34 H 2.885647 4.120915 4.780941 4.156785 5.109399 35 H 4.551909 3.852932 4.097886 5.573261 5.002618 36 H 3.361483 3.016065 5.347728 4.144480 3.856220 37 H 4.532275 4.639144 4.297097 5.493851 5.581737 38 H 4.018287 2.897631 4.945044 5.073152 4.216854 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711097 4.810497 7.082706 4.396827 5.373129 43 H 7.574988 8.343801 2.209195 8.910943 9.590539 44 H 5.775756 4.881629 7.971032 6.339221 5.513373 45 H 9.244659 9.555649 2.738131 10.608522 10.890623 46 H 7.344177 6.628528 2.670667 8.604235 7.990018 47 H 11.246483 11.188682 4.651205 12.611121 12.563068 48 H 9.763964 8.836366 4.628265 10.997776 10.167155 21 22 23 24 25 21 C 0.000000 22 C 6.880855 0.000000 23 C 5.064788 8.843783 0.000000 24 C 7.802328 2.535992 9.801305 0.000000 25 C 2.091251 7.685067 5.607197 7.944972 0.000000 26 C 8.860777 3.022855 11.099304 1.399540 9.080853 27 C 7.936852 3.768115 9.760565 1.398756 7.720723 28 C 9.888768 4.404175 12.203763 2.419884 9.895961 29 C 9.067267 4.948843 10.994803 2.420110 8.659489 30 C 9.985063 5.207664 12.159771 2.794542 9.706891 31 C 11.210658 6.617583 13.435056 4.228140 10.781498 32 H 4.949340 4.215001 4.827117 5.691298 6.038673 33 H 3.193496 3.840112 6.118094 4.646353 3.874324 34 H 2.645575 4.612640 5.095264 6.041791 4.138875 35 H 6.409984 4.863149 5.732619 4.903161 6.530400 36 H 6.161581 5.777408 4.325822 6.400532 6.584981 37 H 7.010153 4.625234 5.933982 5.362606 7.595334 38 H 3.695428 5.686334 5.117748 5.629180 3.157137 39 H 4.696124 7.296691 3.367186 7.442488 4.277548 40 H 5.036507 8.496844 2.160049 9.970518 6.306264 41 H 5.777099 9.441132 2.140363 9.854993 5.525632 42 H 1.080579 6.939692 5.170027 8.183481 3.150172 43 H 7.619108 1.079313 9.814888 2.940431 8.493794 44 H 3.135821 8.508929 6.193682 8.515235 1.080719 45 H 9.031104 2.725888 11.340417 2.160181 9.479171 46 H 7.315918 4.032310 8.856805 2.142823 6.987174 47 H 10.751038 5.063623 13.193131 3.402070 10.820708 48 H 9.376487 5.889394 11.147972 3.402579 8.736953 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143107 8.073157 7.520611 8.388541 33 H 5.737188 4.932168 6.831387 6.168621 7.019989 34 H 7.075880 6.484036 8.289686 7.789253 8.607712 35 H 6.228327 4.705057 7.171099 5.889977 7.028772 36 H 7.682947 6.378090 8.743800 7.617240 8.718039 37 H 6.505439 5.570965 7.606674 6.820896 7.747043 38 H 6.959857 5.265391 7.809268 6.338730 7.541556 39 H 8.828304 7.042249 9.714182 8.117329 9.400679 40 H 11.134245 10.228528 12.370567 11.558883 12.568293 41 H 11.231736 9.510611 12.167558 10.591839 11.879298 42 H 9.171215 8.481559 10.279436 9.667377 10.508106 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651406 8.140549 10.355417 8.957831 10.039863 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339474 3.261686 0.000000 34 H 9.971799 2.607925 1.776995 0.000000 35 H 8.275526 3.056800 4.260241 4.741855 0.000000 36 H 10.002443 2.497681 4.720026 4.531786 1.773557 37 H 9.062103 2.474145 4.856485 4.875069 1.772128 38 H 8.709884 4.038313 2.607911 3.470406 3.481983 39 H 10.552866 4.316416 4.532600 4.583820 3.554035 40 H 13.930733 4.477543 6.132899 4.634449 6.440767 41 H 13.029248 5.793654 6.596468 6.109989 5.567817 42 H 11.780045 4.913401 3.572568 2.544424 6.844850 43 H 6.622371 5.148460 4.681873 5.396935 5.917526 44 H 11.016997 6.969710 4.771451 5.191000 7.127661 45 H 4.579729 6.834850 5.941173 7.096612 6.686546 46 H 4.594104 5.578117 4.441545 5.976159 3.856649 47 H 2.673828 8.949030 7.719911 9.129460 8.186927 48 H 2.673286 8.049714 6.655153 8.309859 6.110477 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172096 4.713901 2.411611 0.000000 40 H 4.945648 6.135930 6.050699 4.946158 0.000000 41 H 4.526602 6.290907 4.766485 2.496798 4.293170 42 H 6.431112 7.187114 4.525692 5.368896 4.686318 43 H 6.811410 5.584019 6.681908 8.357013 9.336757 44 H 7.267922 8.342358 3.680391 4.659989 7.120909 45 H 7.986549 6.708192 7.486714 9.330533 11.168730 46 H 5.554940 4.968843 4.350264 6.025488 9.475626 47 H 9.725722 8.515284 8.840221 10.770713 13.271301 48 H 7.866923 7.239259 6.419535 8.091038 11.901749 41 42 43 44 45 41 H 0.000000 42 H 6.245825 0.000000 43 H 10.485728 7.604715 0.000000 44 H 5.789349 4.165970 9.320098 0.000000 45 H 11.665530 9.218043 2.251058 10.132363 0.000000 46 H 8.494199 7.927831 4.779873 7.380633 4.288990 47 H 13.217113 11.093137 4.694034 11.287993 2.451716 48 H 10.537399 10.067898 6.327539 8.914901 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715980614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3332. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3036 267. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000796 -0.000003681 -0.000002525 2 9 0.000000499 -0.000002549 -0.000000434 3 9 -0.000000316 0.000001677 0.000000485 4 8 -0.000000410 0.000001715 0.000000664 5 7 0.000000230 -0.000001049 0.000003302 6 7 0.000000253 -0.000000372 -0.000001793 7 7 -0.000000189 0.000000423 0.000004679 8 7 -0.000000079 -0.000000846 0.000006153 9 7 -0.000000391 0.000002541 -0.000000868 10 6 0.000000010 0.000000211 0.000000323 11 6 0.000000141 -0.000000465 -0.000001779 12 6 0.000000150 -0.000001207 0.000001597 13 6 -0.000000097 0.000000504 0.000000296 14 6 -0.000000163 0.000001216 -0.000003145 15 6 0.000000052 -0.000001074 -0.000001809 16 6 0.000000116 -0.000000800 -0.000000090 17 6 -0.000000499 0.000002284 0.000000665 18 6 0.000000429 -0.000001458 -0.000001826 19 6 0.000000089 -0.000000460 -0.000000019 20 6 -0.000000566 0.000002690 0.000000801 21 6 0.000000468 -0.000002304 0.000004578 22 6 0.000000671 -0.000003070 -0.000002404 23 6 -0.000000240 0.000001310 0.000000421 24 6 0.000000102 -0.000000600 -0.000001771 25 6 -0.000000174 0.000000248 0.000005951 26 6 0.000000325 -0.000001593 -0.000002128 27 6 -0.000000241 0.000001214 -0.000001024 28 6 0.000000243 -0.000000831 -0.000001875 29 6 -0.000000425 0.000002074 -0.000000848 30 6 -0.000000067 0.000001036 -0.000001249 31 6 -0.000000472 0.000001810 -0.000000970 32 1 0.000000351 -0.000001495 -0.000002257 33 1 0.000000247 -0.000001648 0.000001636 34 1 0.000000535 -0.000002743 0.000001141 35 1 -0.000000371 0.000002317 -0.000002779 36 1 -0.000000279 0.000001798 -0.000003117 37 1 -0.000000055 0.000000788 -0.000004576 38 1 -0.000000358 0.000001785 0.000002098 39 1 -0.000000658 0.000003368 0.000000976 40 1 0.000000311 -0.000001552 -0.000000278 41 1 -0.000000822 0.000004075 0.000001088 42 1 0.000000453 -0.000003319 0.000004306 43 1 0.000000876 -0.000004327 -0.000002640 44 1 -0.000000451 0.000001474 0.000007054 45 1 0.000000650 -0.000003032 -0.000002619 46 1 -0.000000363 0.000002045 -0.000000783 47 1 0.000000352 -0.000001615 -0.000002215 48 1 -0.000000663 0.000003487 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007054 RMS 0.000001924 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 0.000000079 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= -4.14D-11 DEPred=-6.42D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00263 0.00312 0.00396 0.00537 Eigenvalues --- 0.00698 0.01019 0.01311 0.01521 0.01563 Eigenvalues --- 0.01827 0.01848 0.01982 0.02103 0.02122 Eigenvalues --- 0.02172 0.02179 0.02195 0.02212 0.02219 Eigenvalues --- 0.02229 0.02235 0.02244 0.02250 0.02268 Eigenvalues --- 0.02281 0.02303 0.02313 0.02328 0.02495 Eigenvalues --- 0.02531 0.02642 0.02956 0.03885 0.04124 Eigenvalues --- 0.04926 0.04983 0.05479 0.05579 0.05676 Eigenvalues --- 0.05702 0.05896 0.06713 0.06756 0.07186 Eigenvalues --- 0.07759 0.08243 0.08560 0.09370 0.12649 Eigenvalues --- 0.14598 0.14792 0.15550 0.15960 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16040 0.16071 0.16085 0.16662 0.17334 Eigenvalues --- 0.17898 0.19196 0.20670 0.21940 0.22262 Eigenvalues --- 0.22703 0.22864 0.23277 0.23749 0.24059 Eigenvalues --- 0.24187 0.24560 0.24788 0.24839 0.25008 Eigenvalues --- 0.25089 0.25765 0.25934 0.26553 0.27317 Eigenvalues --- 0.28175 0.28953 0.29502 0.30655 0.31525 Eigenvalues --- 0.31836 0.32568 0.34043 0.34569 0.34706 Eigenvalues --- 0.34772 0.34807 0.35009 0.35136 0.35294 Eigenvalues --- 0.35492 0.35516 0.35554 0.35614 0.35634 Eigenvalues --- 0.35693 0.35741 0.35769 0.36026 0.36184 Eigenvalues --- 0.36479 0.40520 0.42240 0.42517 0.42784 Eigenvalues --- 0.43392 0.44345 0.45340 0.46217 0.46509 Eigenvalues --- 0.46781 0.47108 0.47665 0.47892 0.48131 Eigenvalues --- 0.48653 0.49019 0.49612 0.50777 0.52171 Eigenvalues --- 0.52756 0.54406 0.55262 0.56702 0.61501 Eigenvalues --- 0.63545 0.66435 1.29613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.14906459D-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: 0.18757 0.81243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 -0.00000 0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 -0.00000 0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11237 0.00000 -0.00000 0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 -0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 -0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 -0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 -0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 0.00000 0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 -0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 -0.00000 0.00000 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3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.000020 0.000004 NO Predicted change in Energy=-2.620230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737065 2.564736 2 9 0 -3.544777 -1.107364 1.738458 3 9 0 -7.011342 -1.099631 -1.401420 4 8 0 -0.866043 0.263487 -1.274690 5 7 0 -2.120262 2.042330 0.700331 6 7 0 1.542524 -1.025596 0.240071 7 7 0 -1.828656 2.733626 -0.426328 8 7 0 -3.467590 3.764082 0.718048 9 7 0 8.636033 0.981149 -1.648120 10 6 0 -1.556168 -0.220558 -0.145400 11 6 0 -0.890703 -1.571306 0.260467 12 6 0 -1.423961 0.804105 1.004488 13 6 0 -3.034905 -0.459610 -0.480261 14 6 0 -0.808301 -2.532558 -0.929247 15 6 0 0.475831 -1.395611 0.874109 16 6 0 -3.959173 -0.888794 0.467917 17 6 0 -3.520968 -0.258241 -1.770970 18 6 0 2.648812 -0.981800 1.064799 19 6 0 -5.295036 -1.111723 0.193885 20 6 0 -4.854972 -0.468480 -2.098801 21 6 0 -3.099374 2.671308 1.364266 22 6 0 2.405622 -1.334664 2.360993 23 6 0 -5.718574 -0.891585 -1.105076 24 6 0 3.945438 -0.568350 0.497399 25 6 0 -2.664434 3.753308 -0.371658 26 6 0 5.125021 -0.624071 1.248526 27 6 0 4.006332 -0.107661 -0.821910 28 6 0 6.332200 -0.226197 0.702668 29 6 0 5.208917 0.291843 -1.378933 30 6 0 6.379048 0.234986 -0.616898 31 6 0 7.627760 0.647634 -1.187550 32 1 0 -1.534387 -2.011845 1.025334 33 1 0 -0.367358 1.031240 1.152866 34 1 0 -1.840871 0.414381 1.931297 35 1 0 -0.152131 -2.126613 -1.698674 36 1 0 -1.796700 -2.698737 -1.361669 37 1 0 -0.410324 -3.496112 -0.604029 38 1 0 -1.061906 1.216697 -1.354006 39 1 0 -2.822824 0.065048 -2.532460 40 1 0 -5.975418 -1.444170 0.967239 41 1 0 -5.224027 -0.310138 -3.104700 42 1 0 -3.501628 2.306758 2.298581 43 1 0 3.091892 -1.375265 3.193039 44 1 0 -2.689582 4.510786 -1.142079 45 1 0 5.107737 -0.987312 2.269379 46 1 0 3.094595 -0.066051 -1.404036 47 1 0 7.240178 -0.273802 1.292388 48 1 0 5.246045 0.648962 -2.401587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621149 4.258392 6.295939 0.000000 5 N 5.098851 3.609366 6.181581 2.939057 0.000000 6 N 2.557018 5.304006 8.710258 3.123689 4.800002 7 N 5.965153 4.731234 6.519578 2.783510 1.353620 8 N 7.173632 4.977768 6.380127 4.795124 2.186329 9 N 9.344851 12.814169 15.787047 9.536453 11.060706 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359761 2.392442 3.842351 12 C 3.690265 2.947929 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913774 14 C 3.907564 4.078741 6.383881 2.817895 5.030544 15 C 1.746420 4.122557 7.830926 3.028295 4.311536 16 C 5.224231 1.354168 3.585332 3.732544 3.468011 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231382 9.970691 4.402062 5.658822 19 C 6.523384 2.334337 2.343256 4.864555 4.503746 20 C 7.400924 4.104795 2.352578 4.138416 4.649511 21 C 5.974330 3.823188 6.096925 4.213010 1.339807 22 C 1.715954 5.987191 10.143480 5.145490 5.886044 23 C 7.484979 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611444 11.132780 5.194478 6.606780 25 C 7.101057 5.371566 6.595986 4.028464 2.091107 26 C 4.702330 8.697068 12.431398 6.561038 7.739789 27 C 4.972724 8.035803 11.077408 4.907423 6.668946 28 C 6.075434 9.970155 13.536624 7.480938 8.751591 29 C 6.288948 9.396970 12.299245 6.075920 7.816931 30 C 6.760021 10.287464 13.479585 7.274947 8.788621 31 C 8.189623 11.681914 14.744558 8.502932 10.026625 32 H 2.768343 2.316958 6.059562 3.303623 4.109162 33 H 3.302332 3.874601 7.430175 2.594447 2.073587 34 H 3.426750 2.292638 6.335061 3.354312 2.059989 35 H 4.375188 4.935868 6.942033 2.530220 5.197005 36 H 4.777781 3.898593 5.454467 3.106197 5.180179 37 H 3.805481 4.584556 7.067700 3.846044 5.941345 38 H 5.231088 4.596655 6.384623 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854111 40 H 6.918752 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761304 5.444789 42 H 5.873648 3.460033 6.132828 4.887691 2.128966 43 H 2.451548 6.799482 11.102268 6.189617 6.712682 44 H 8.037842 6.371221 7.086724 4.624114 3.132391 45 H 4.431610 8.669618 12.663311 7.057688 7.992785 46 H 4.903115 7.418953 10.158655 3.976428 6.005695 47 H 6.773650 10.826313 14.527368 8.519941 9.660892 48 H 7.111388 9.874370 12.421813 6.227046 8.113313 6 7 8 9 10 6 N 0.000000 7 N 5.093201 0.000000 8 N 6.947714 2.248898 0.000000 9 N 7.609872 10.680527 12.642831 0.000000 10 C 3.224681 2.979995 4.502936 10.372234 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568217 2.435994 3.608315 10.405342 1.545850 13 C 4.668198 3.413899 4.411659 11.817380 1.534907 14 C 3.027312 5.387647 7.030866 10.102394 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508112 4.296592 4.685453 12.907886 2.568488 17 C 5.502006 3.690969 4.730448 12.220632 2.550360 18 C 1.380567 6.006294 7.749451 6.860023 4.441387 19 C 6.838259 5.214131 5.233333 14.207314 3.858552 20 C 6.834373 4.712668 5.270109 13.576146 3.841790 21 C 6.039713 2.196551 1.321868 12.233188 3.608803 22 C 2.310579 6.499942 7.949283 7.762345 4.818611 23 C 7.385861 5.360440 5.483242 14.486435 4.323990 24 C 2.459530 6.715391 8.589042 5.385711 5.549938 25 C 6.396142 1.319570 1.353749 11.705331 4.131713 26 C 3.743325 7.901448 9.662828 4.826437 6.836968 27 C 2.835623 6.502037 8.556949 4.827242 5.604624 28 C 4.877912 8.754128 10.581042 3.505928 7.933826 29 C 4.218916 7.509806 9.577868 3.506099 6.895689 30 C 5.071038 8.581720 10.544804 2.591169 7.962254 31 C 6.470540 9.713631 11.681196 1.157571 9.283553 32 H 3.325163 4.971258 6.098608 10.933564 2.140047 33 H 2.951512 2.743604 4.155590 9.429161 2.160037 34 H 4.047363 3.307180 3.916463 11.085981 2.190176 35 H 2.800505 5.296369 7.178656 9.321618 2.831436 36 H 4.063913 5.512391 6.991790 11.066415 2.771018 37 H 3.260302 6.391626 7.987814 10.147540 3.500365 38 H 3.788405 1.936380 4.070614 9.705257 1.941835 39 H 5.285140 3.541958 4.966324 11.529385 2.717360 40 H 7.564617 6.049103 5.785947 15.040505 4.718577 41 H 7.581926 5.288358 5.856428 13.996083 4.713669 42 H 6.386354 3.225862 2.150125 12.831855 4.018106 43 H 3.353033 7.361698 8.692829 7.728325 5.838063 44 H 7.104406 2.100426 2.150102 11.873667 4.966247 45 H 4.102474 8.320202 9.925653 5.627656 7.129284 46 H 2.456163 5.747391 7.888944 5.644797 4.820543 47 H 5.842587 9.707850 11.458214 3.488538 8.913236 48 H 4.847532 7.635369 9.765425 3.488565 7.219179 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482312 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447535 5.913081 4.281670 2.220235 19 C 4.428746 4.394621 2.447022 4.838490 5.817749 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908806 2.534344 3.634431 6.131023 5.437111 22 C 3.915862 4.591311 6.199820 4.752887 2.436930 23 C 5.063108 5.076350 2.789100 5.180202 6.522414 24 C 4.944727 5.565178 7.049314 5.337740 3.586703 25 C 5.647762 3.482865 4.230570 6.577860 6.158293 26 C 6.169478 6.707339 8.342669 6.602221 4.727623 27 C 5.224438 5.801304 7.058300 5.391877 4.123073 28 C 7.360380 7.830111 9.444387 7.679141 5.974444 29 C 6.585159 7.066695 8.326637 6.662309 5.506886 30 C 7.541999 7.989977 9.440532 7.708103 6.303167 31 C 8.921024 9.314674 10.743308 9.019283 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584237 34 H 2.763593 1.088427 2.829345 4.234780 3.124232 35 H 2.166123 4.184943 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769773 3.874664 2.128794 3.657342 4.961791 40 H 5.135174 5.076603 3.422168 5.610735 6.452104 41 H 5.629617 5.706792 3.420859 5.400961 7.035451 42 H 5.100021 2.872167 3.948745 6.410293 5.617547 43 H 4.949695 5.471045 7.202027 5.791725 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352799 6.890006 8.610551 6.900616 4.854692 46 H 4.573726 5.193795 6.211201 4.641302 3.716934 47 H 8.298170 8.735678 10.428525 8.649605 6.869483 48 H 7.048106 7.490954 8.572896 6.996067 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770547 4.311578 6.817368 4.527919 4.993319 22 C 6.655310 7.304538 1.365202 8.002886 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809538 1.474491 9.261411 9.175916 25 C 4.891865 4.334080 7.260525 5.559535 5.060136 26 C 9.121513 9.165386 2.508653 10.484639 10.527538 27 C 8.106978 7.588388 2.483274 9.410389 8.960097 28 C 10.315353 10.158978 3.777489 11.672002 11.535152 29 C 9.426485 8.755979 3.761400 10.713392 10.118209 30 C 10.455550 9.979252 4.268880 11.779441 11.353154 31 C 11.805007 11.200675 5.702461 13.114967 12.565615 32 H 2.729751 3.852395 4.308329 3.955250 4.813364 33 H 4.129990 4.489636 3.627309 5.458383 5.741182 34 H 2.885645 4.120914 4.780940 4.156783 5.109397 35 H 4.551910 3.852934 4.097885 5.573263 5.002621 36 H 3.361483 3.016065 5.347728 4.144480 3.856220 37 H 4.532273 4.639145 4.297099 5.493850 5.581737 38 H 4.018289 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711095 4.810493 7.082707 4.396825 5.373124 43 H 7.574989 8.343803 2.209195 8.910945 9.590541 44 H 5.775761 4.881632 7.971026 6.339227 5.513377 45 H 9.244664 9.555653 2.738130 10.608526 10.890626 46 H 7.344165 6.628518 2.670667 8.604225 7.990010 47 H 11.246485 11.188685 4.651205 12.611123 12.563070 48 H 9.763953 8.836356 4.628265 10.997766 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064787 8.843784 0.000000 24 C 7.802321 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607201 7.944960 0.000000 26 C 8.860789 3.022856 11.099305 1.399540 9.080861 27 C 7.936818 3.768114 9.760560 1.398756 7.720682 28 C 9.888773 4.404175 12.203764 2.419884 9.895962 29 C 9.067231 4.948842 10.994797 2.420110 8.659445 30 C 9.985047 5.207663 12.159768 2.794542 9.706869 31 C 11.210638 6.617582 13.435053 4.228139 10.781472 32 H 4.949341 4.215001 4.827116 5.691298 6.038673 33 H 3.193497 3.840116 6.118094 4.646347 3.874323 34 H 2.645576 4.612645 5.095262 6.041787 4.138876 35 H 6.409984 4.863146 5.732621 4.903162 6.530399 36 H 6.161580 5.777406 4.325822 6.400534 6.584980 37 H 7.010153 4.625231 5.933981 5.362611 7.595334 38 H 3.695426 5.686335 5.117752 5.629172 3.157135 39 H 4.696120 7.296693 3.367186 7.442487 4.277547 40 H 5.036509 8.496845 2.160049 9.970516 6.306270 41 H 5.777096 9.441134 2.140363 9.854993 5.525634 42 H 1.080579 6.939701 5.170022 8.183477 3.150172 43 H 7.619116 1.079313 9.814890 2.940430 8.493799 44 H 3.135821 8.508931 6.193689 8.515221 1.080719 45 H 9.031134 2.725889 11.340420 2.160181 9.479197 46 H 7.315865 4.032308 8.856797 2.142823 6.987111 47 H 10.751054 5.063623 13.193133 3.402070 10.820721 48 H 9.376435 5.889393 11.147964 3.402579 8.736890 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737197 4.932140 6.831391 6.168594 7.019978 34 H 7.075889 6.484015 8.289690 7.789233 8.607703 35 H 6.228318 4.705071 7.171093 5.889991 7.028776 36 H 7.682940 6.378103 8.743795 7.617252 8.718043 37 H 6.505430 5.570989 7.606670 6.820920 7.747053 38 H 6.959860 5.265366 7.809267 6.338706 7.541544 39 H 8.828305 7.042243 9.714183 8.117323 9.400676 40 H 11.134246 10.228521 12.370567 11.558876 12.568289 41 H 11.231737 9.510608 12.167559 10.591835 11.879296 42 H 9.171229 8.481530 10.279444 9.667346 10.508093 43 H 2.911879 4.308461 4.245221 5.306974 5.283363 44 H 9.651412 8.140505 10.355416 8.957782 10.039837 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339461 3.261685 0.000000 34 H 9.971789 2.607925 1.776995 0.000000 35 H 8.275530 3.056800 4.260240 4.741855 0.000000 36 H 10.002448 2.497681 4.720025 4.531786 1.773557 37 H 9.062115 2.474144 4.856485 4.875069 1.772128 38 H 8.709870 4.038313 2.607910 3.470405 3.481984 39 H 10.552862 4.316416 4.532600 4.583818 3.554038 40 H 13.930729 4.477542 6.132899 4.634447 6.440768 41 H 13.029245 5.793654 6.596469 6.109987 5.567821 42 H 11.780029 4.913402 3.572570 2.544425 6.844849 43 H 6.622370 5.148460 4.681879 5.396941 5.917523 44 H 11.016967 6.969711 4.771450 5.191000 7.127660 45 H 4.579729 6.834846 5.941197 7.096632 6.686528 46 H 4.594104 5.578121 4.441499 5.976126 3.856678 47 H 2.673828 8.949029 7.719923 9.129472 8.186917 48 H 2.673286 8.049716 6.655115 8.309830 6.110499 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816388 0.000000 39 H 3.172096 4.713901 2.411614 0.000000 40 H 4.945648 6.135928 6.050702 4.946158 0.000000 41 H 4.526603 6.290908 4.766489 2.496798 4.293170 42 H 6.431111 7.187113 4.525690 5.368891 4.686317 43 H 6.811408 5.584016 6.681910 8.357016 9.336758 44 H 7.267921 8.342358 3.680390 4.659989 7.120916 45 H 7.986534 6.708170 7.486725 9.330536 11.168733 46 H 5.554962 4.968883 4.350224 6.025478 9.475616 47 H 9.725713 8.515273 8.840225 10.770715 13.271303 48 H 7.866941 7.239293 6.419500 8.091028 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485730 7.604725 0.000000 44 H 5.789353 4.165970 9.320101 0.000000 45 H 11.665532 9.218075 2.251063 10.132389 0.000000 46 H 8.494194 7.927784 4.779869 7.380567 4.288990 47 H 13.217115 11.093156 4.694036 11.288005 2.451717 48 H 10.537393 10.067852 6.327536 8.914831 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717689083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2065. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000729 -0.000003563 -0.000002423 2 9 0.000000494 -0.000002555 -0.000000422 3 9 -0.000000299 0.000001679 0.000000485 4 8 -0.000000350 0.000001666 0.000000733 5 7 0.000000172 -0.000001147 0.000003609 6 7 0.000000052 -0.000000410 -0.000001663 7 7 -0.000000124 0.000000615 0.000004192 8 7 0.000000222 -0.000001281 0.000006180 9 7 -0.000000503 0.000002480 -0.000000818 10 6 0.000000012 0.000000116 0.000000196 11 6 0.000000164 -0.000000484 -0.000001818 12 6 0.000000310 -0.000001540 0.000001620 13 6 -0.000000061 0.000000549 0.000000324 14 6 -0.000000176 0.000001256 -0.000003129 15 6 0.000000318 -0.000001093 -0.000001989 16 6 0.000000133 -0.000000801 -0.000000043 17 6 -0.000000496 0.000002300 0.000000640 18 6 0.000000325 -0.000001380 -0.000001976 19 6 0.000000059 -0.000000477 -0.000000025 20 6 -0.000000530 0.000002706 0.000000780 21 6 0.000000048 -0.000001750 0.000004599 22 6 0.000000668 -0.000003169 -0.000002368 23 6 -0.000000299 0.000001297 0.000000428 24 6 0.000000147 -0.000000598 -0.000001718 25 6 -0.000000347 0.000000426 0.000006136 26 6 0.000000339 -0.000001508 -0.000002097 27 6 -0.000000204 0.000001163 -0.000001101 28 6 0.000000179 -0.000000739 -0.000001872 29 6 -0.000000381 0.000001962 -0.000000885 30 6 -0.000000186 0.000001003 -0.000001237 31 6 -0.000000246 0.000001899 -0.000001063 32 1 0.000000339 -0.000001507 -0.000002238 33 1 0.000000300 -0.000001615 0.000001634 34 1 0.000000494 -0.000002723 0.000001186 35 1 -0.000000383 0.000002306 -0.000002767 36 1 -0.000000285 0.000001782 -0.000003126 37 1 -0.000000042 0.000000790 -0.000004590 38 1 -0.000000425 0.000001804 0.000002087 39 1 -0.000000669 0.000003387 0.000000961 40 1 0.000000314 -0.000001558 -0.000000277 41 1 -0.000000811 0.000004084 0.000001097 42 1 0.000000560 -0.000003337 0.000004228 43 1 0.000000904 -0.000004331 -0.000002586 44 1 -0.000000430 0.000001418 0.000007073 45 1 0.000000626 -0.000002923 -0.000002563 46 1 -0.000000365 0.000001938 -0.000000815 47 1 0.000000347 -0.000001509 -0.000002166 48 1 -0.000000640 0.000003370 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007073 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000103 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= 4.91D-11 DEPred=-2.62D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00028 0.00288 0.00356 0.00362 0.00548 Eigenvalues --- 0.00696 0.01014 0.01309 0.01506 0.01550 Eigenvalues --- 0.01838 0.01866 0.01981 0.02112 0.02123 Eigenvalues --- 0.02172 0.02178 0.02199 0.02213 0.02221 Eigenvalues --- 0.02232 0.02235 0.02240 0.02256 0.02268 Eigenvalues --- 0.02281 0.02305 0.02313 0.02329 0.02506 Eigenvalues --- 0.02530 0.02661 0.02967 0.03907 0.04331 Eigenvalues --- 0.04961 0.05005 0.05518 0.05595 0.05680 Eigenvalues --- 0.05776 0.05890 0.06720 0.06826 0.07202 Eigenvalues --- 0.07948 0.08252 0.08550 0.09422 0.12748 Eigenvalues --- 0.14955 0.15293 0.15821 0.15966 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16051 0.16081 0.16177 0.16660 0.17206 Eigenvalues --- 0.18323 0.19225 0.20341 0.21956 0.22409 Eigenvalues --- 0.22715 0.23302 0.23523 0.24077 0.24201 Eigenvalues --- 0.24513 0.24745 0.24813 0.24835 0.25010 Eigenvalues --- 0.25236 0.25811 0.26010 0.26491 0.27385 Eigenvalues --- 0.28631 0.29012 0.29515 0.30956 0.31783 Eigenvalues --- 0.32454 0.32864 0.34136 0.34574 0.34710 Eigenvalues --- 0.34792 0.34829 0.35003 0.35282 0.35345 Eigenvalues --- 0.35510 0.35525 0.35563 0.35629 0.35675 Eigenvalues --- 0.35712 0.35777 0.35854 0.36008 0.36239 Eigenvalues --- 0.36504 0.40609 0.42253 0.42785 0.43284 Eigenvalues --- 0.43527 0.44726 0.45765 0.46461 0.46785 Eigenvalues --- 0.47109 0.47273 0.47683 0.47970 0.48157 Eigenvalues --- 0.48756 0.49822 0.50245 0.50864 0.52605 Eigenvalues --- 0.53808 0.55011 0.56230 0.56813 0.61569 Eigenvalues --- 0.63535 0.67313 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.90607418D-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: 0.30172 0.69828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.964760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750012 -1.737049 2.564742 2 9 0 -3.544784 -1.107370 1.738453 3 9 0 -7.011332 -1.099641 -1.401443 4 8 0 -0.866040 0.263504 -1.274676 5 7 0 -2.120277 2.042333 0.700346 6 7 0 1.542528 -1.025590 0.240073 7 7 0 -1.828662 2.733639 -0.426305 8 7 0 -3.467624 3.764069 0.718054 9 7 0 8.636042 0.981114 -1.648140 10 6 0 -1.556168 -0.220549 -0.145391 11 6 0 -0.890700 -1.571297 0.260473 12 6 0 -1.423971 0.804110 1.004501 13 6 0 -3.034902 -0.459606 -0.480261 14 6 0 -0.808297 -2.532546 -0.929243 15 6 0 0.475835 -1.395599 0.874114 16 6 0 -3.959174 -0.888797 0.467910 17 6 0 -3.520959 -0.258234 -1.770972 18 6 0 2.648816 -0.981793 1.064800 19 6 0 -5.295035 -1.111731 0.193871 20 6 0 -4.854961 -0.468478 -2.098811 21 6 0 -3.099406 2.671295 1.364270 22 6 0 2.405627 -1.334652 2.360996 23 6 0 -5.718567 -0.891590 -1.105092 24 6 0 3.945443 -0.568351 0.497396 25 6 0 -2.664452 3.753311 -0.371641 26 6 0 5.125025 -0.624058 1.248526 27 6 0 4.006340 -0.107684 -0.821921 28 6 0 6.332205 -0.226193 0.702664 29 6 0 5.208925 0.291811 -1.378948 30 6 0 6.379056 0.234968 -0.616910 31 6 0 7.627768 0.647607 -1.187566 32 1 0 -1.534383 -2.011838 1.025339 33 1 0 -0.367370 1.031250 1.152884 34 1 0 -1.840883 0.414381 1.931307 35 1 0 -0.152130 -2.126597 -1.698671 36 1 0 -1.796696 -2.698728 -1.361664 37 1 0 -0.410315 -3.496099 -0.604027 38 1 0 -1.061905 1.216713 -1.353989 39 1 0 -2.822814 0.065062 -2.532456 40 1 0 -5.975419 -1.444184 0.967220 41 1 0 -5.224012 -0.310133 -3.104711 42 1 0 -3.501670 2.306734 2.298577 43 1 0 3.091898 -1.375253 3.193041 44 1 0 -2.689597 4.510794 -1.142057 45 1 0 5.107739 -0.987281 2.269385 46 1 0 3.094604 -0.066083 -1.404049 47 1 0 7.240182 -0.273787 1.292387 48 1 0 5.246055 0.648914 -2.401608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418656 0.000000 3 F 8.739301 4.677174 0.000000 4 O 4.621143 4.258393 6.295939 0.000000 5 N 5.098849 3.609365 6.181580 2.939057 0.000000 6 N 2.557018 5.304015 8.710257 3.123688 4.800015 7 N 5.965147 4.731237 6.519585 2.783512 1.353619 8 N 7.173634 4.977760 6.380110 4.795120 2.186329 9 N 9.344852 12.814183 15.787043 9.536456 11.060740 10 C 3.868212 2.879221 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359761 2.392442 3.842352 12 C 3.690263 2.947930 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913773 14 C 3.907566 4.078737 6.383873 2.817898 5.030543 15 C 1.746420 4.122564 7.830927 3.028291 4.311539 16 C 5.224238 1.354168 3.585332 3.732543 3.468010 17 C 6.263107 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231393 9.970692 4.402059 5.658835 19 C 6.523392 2.334337 2.343256 4.864555 4.503745 20 C 7.400927 4.104795 2.352578 4.138416 4.649510 21 C 5.974333 3.823178 6.096908 4.213006 1.339807 22 C 1.715954 5.987204 10.143485 5.145485 5.886050 23 C 7.484985 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611457 11.132780 5.194477 6.606801 25 C 7.101054 5.371564 6.595983 4.028463 2.091107 26 C 4.702330 8.697080 12.431398 6.561034 7.739802 27 C 4.972724 8.035817 11.077406 4.907428 6.668980 28 C 6.075434 9.970168 13.536623 7.480936 8.751609 29 C 6.288949 9.396985 12.299241 6.075926 7.816968 30 C 6.760022 10.287478 13.479583 7.274949 8.788650 31 C 8.189623 11.681928 14.744554 8.502935 10.026657 32 H 2.768344 2.316961 6.059567 3.303624 4.109160 33 H 3.302328 3.874603 7.430176 2.594447 2.073587 34 H 3.426752 2.292640 6.335063 3.354312 2.059988 35 H 4.375191 4.935863 6.942020 2.530222 5.197005 36 H 4.777783 3.898584 5.454456 3.106204 5.180178 37 H 3.805485 4.584554 7.067694 3.846045 5.941345 38 H 5.231081 4.596656 6.384624 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334599 3.854111 40 H 6.918762 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444789 42 H 5.873656 3.460015 6.132802 4.887686 2.128966 43 H 2.451548 6.799496 11.102275 6.189612 6.712689 44 H 8.037837 6.371221 7.086724 4.624114 3.132391 45 H 4.431611 8.669629 12.663313 7.057682 7.992788 46 H 4.903116 7.418967 10.158651 3.976439 6.005737 47 H 6.773650 10.826326 14.527367 8.519937 9.660906 48 H 7.111389 9.874385 12.421808 6.227056 8.113358 6 7 8 9 10 6 N 0.000000 7 N 5.093209 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680555 12.642881 0.000000 10 C 3.224685 2.979998 4.502930 10.372242 0.000000 11 C 2.493755 4.459137 5.942731 10.045717 1.559517 12 C 3.568230 2.435993 3.608314 10.405368 1.545851 13 C 4.668200 3.413904 4.411648 11.817384 1.534908 14 C 3.027308 5.387652 7.030859 10.102383 2.553246 15 C 1.294893 4.904325 6.495953 8.865637 2.559135 16 C 5.508116 4.296597 4.685441 12.907893 2.568488 17 C 5.502004 3.690976 4.730435 12.220628 2.550360 18 C 1.380567 6.006300 7.749470 6.860023 4.441391 19 C 6.838261 5.214137 5.233319 14.207319 3.858552 20 C 6.834370 4.712675 5.270093 13.576140 3.841790 21 C 6.039729 2.196551 1.321868 12.233236 3.608797 22 C 2.310578 6.499941 7.949295 7.762346 4.818612 23 C 7.385860 5.360447 5.483226 14.486433 4.323990 24 C 2.459530 6.715404 8.589070 5.385711 5.549943 25 C 6.396153 1.319570 1.353749 11.705370 4.131712 26 C 3.743326 7.901452 9.662850 4.826437 6.836970 27 C 2.835622 6.502066 8.556993 4.827242 5.604634 28 C 4.877913 8.754137 10.581072 3.505928 7.933830 29 C 4.218915 7.509839 9.577918 3.506099 6.895699 30 C 5.071038 8.581743 10.544846 2.591169 7.962261 31 C 6.470540 9.713656 11.681244 1.157571 9.283561 32 H 3.325163 4.971259 6.098603 10.933563 2.140047 33 H 2.951529 2.743600 4.155593 9.429193 2.160037 34 H 4.047377 3.307180 3.916463 11.086009 2.190177 35 H 2.800502 5.296373 7.178650 9.321608 2.831435 36 H 4.063910 5.512397 6.991779 11.066405 2.771019 37 H 3.260294 6.391629 7.987808 10.147521 3.500365 38 H 3.788407 1.936382 4.070611 9.705267 1.941836 39 H 5.285135 3.541965 4.966312 11.529377 2.717360 40 H 7.564621 6.049108 5.785933 15.040511 4.718577 41 H 7.581921 5.288365 5.856411 13.996072 4.713669 42 H 6.386373 3.225862 2.150125 12.831909 4.018098 43 H 3.353033 7.361696 8.692844 7.728326 5.838064 44 H 7.104415 2.100426 2.150101 11.873704 4.966247 45 H 4.102476 8.320195 9.925664 5.627656 7.129284 46 H 2.456162 5.747432 7.888994 5.644797 4.820556 47 H 5.842588 9.707855 11.458240 3.488539 8.913238 48 H 4.847531 7.635412 9.765484 3.488565 7.219191 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075132 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818635 4.482315 17 C 3.573397 3.637195 1.393821 3.638618 4.925895 18 C 3.677314 4.447548 5.913083 4.281667 2.220236 19 C 4.428747 4.394622 2.447022 4.838483 5.817753 20 C 4.743183 4.798095 2.435651 4.690816 6.173752 21 C 4.908802 2.534343 3.634419 6.131015 5.437116 22 C 3.915862 4.591318 6.199823 4.752886 2.436930 23 C 5.063108 5.076351 2.789100 5.180195 6.522415 24 C 4.944726 5.565196 7.049317 5.337734 3.586703 25 C 5.647761 3.482865 4.230568 6.577859 6.158294 26 C 6.169478 6.707351 8.342671 6.602220 4.727624 27 C 5.224437 5.801332 7.058305 5.391864 4.123072 28 C 7.360380 7.830127 9.444390 7.679137 5.974444 29 C 6.585158 7.066724 8.326642 6.662296 5.506886 30 C 7.541999 7.990001 9.440535 7.708094 6.303167 31 C 8.921023 9.314700 10.743312 9.019273 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584242 34 H 2.763594 1.088427 2.829346 4.234780 3.124239 35 H 2.166123 4.184945 3.545950 1.089664 2.747348 36 H 2.173305 4.243528 2.706232 1.091575 3.444015 37 H 2.164023 4.701772 4.015478 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781754 3.762082 39 H 3.769772 3.874664 2.128794 3.657340 4.961787 40 H 5.135175 5.076603 3.422168 5.610727 6.452109 41 H 5.629617 5.706792 3.420859 5.400956 7.035449 42 H 5.100015 2.872167 3.948728 6.410282 5.617554 43 H 4.949695 5.471051 7.202031 5.791725 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352801 6.890010 8.610552 6.900619 4.854693 46 H 4.573724 5.193830 6.211207 4.641284 3.716933 47 H 8.298170 8.735690 10.428527 8.649603 6.869484 48 H 7.048104 7.490988 8.572902 6.996050 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828710 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770533 4.311564 6.817389 4.527903 4.993303 22 C 6.655317 7.304537 1.365201 8.002894 8.564827 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911165 7.809535 1.474491 9.261416 9.175913 25 C 4.891863 4.334077 7.260537 5.559533 5.060133 26 C 9.121519 9.165383 2.508653 10.484644 10.527534 27 C 8.106985 7.588386 2.483274 9.410394 8.960093 28 C 10.315359 10.158974 3.777489 11.672007 11.535148 29 C 9.426493 8.755976 3.761400 10.713397 10.118204 30 C 10.455557 9.979249 4.268880 11.779446 11.353149 31 C 11.805014 11.200671 5.702461 13.114971 12.565609 32 H 2.729755 3.852398 4.308329 3.955254 4.813368 33 H 4.129991 4.489636 3.627325 5.458384 5.741182 34 H 2.885647 4.120915 4.780956 4.156785 5.109399 35 H 4.551902 3.852924 4.097883 5.573252 5.002609 36 H 3.361473 3.016062 5.347725 4.144469 3.856214 37 H 4.532270 4.639142 4.297092 5.493845 5.581733 38 H 4.018290 2.897635 4.945040 5.073155 4.216859 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637174 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711074 4.810474 7.082733 4.396800 5.373101 43 H 7.574998 8.343803 2.209195 8.910954 9.590543 44 H 5.775760 4.881632 7.971034 6.339227 5.513377 45 H 9.244670 9.555649 2.738130 10.608532 10.890624 46 H 7.344173 6.628517 2.670667 8.604230 7.990006 47 H 11.246491 11.188681 4.651205 12.611128 12.563065 48 H 9.763960 8.836354 4.628265 10.997770 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880876 0.000000 23 C 5.064771 8.843789 0.000000 24 C 7.802351 2.535992 9.801304 0.000000 25 C 2.091251 7.685074 5.607198 7.944980 0.000000 26 C 8.860813 3.022856 11.099305 1.399540 9.080872 27 C 7.936861 3.768115 9.760559 1.398756 7.720718 28 C 9.888804 4.404176 12.203764 2.419884 9.895980 29 C 9.067279 4.948843 10.994796 2.420110 8.659487 30 C 9.985088 5.207664 12.159767 2.794542 9.706901 31 C 11.210684 6.617583 13.435051 4.228140 10.781508 32 H 4.949334 4.215001 4.827121 5.691298 6.038671 33 H 3.193501 3.840122 6.118095 4.646369 3.874323 34 H 2.645576 4.612656 5.095264 6.041807 4.138875 35 H 6.409978 4.863146 5.732609 4.903157 6.530398 36 H 6.161567 5.777405 4.325812 6.400529 6.584979 37 H 7.010146 4.625230 5.933976 5.362600 7.595333 38 H 3.695423 5.686330 5.117753 5.629175 3.157134 39 H 4.696108 7.296689 3.367186 7.442481 4.277544 40 H 5.036494 8.496855 2.160049 9.970523 6.306267 41 H 5.777080 9.441132 2.140363 9.854987 5.525631 42 H 1.080579 6.939722 5.169997 8.183512 3.150172 43 H 7.619134 1.079313 9.814896 2.940431 8.493803 44 H 3.135821 8.508932 6.193689 8.515238 1.080719 45 H 9.031148 2.725889 11.340422 2.160181 9.479197 46 H 7.315913 4.032309 8.856796 2.142823 6.987157 47 H 10.751081 5.063623 13.193133 3.402070 10.820734 48 H 9.376490 5.889394 11.147961 3.402579 8.736942 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143108 8.073156 7.520612 8.388541 33 H 5.737211 4.932176 6.831410 6.168631 7.020007 34 H 7.075904 6.484044 8.289709 7.789262 8.607728 35 H 6.228319 4.705058 7.171091 5.889977 7.028768 36 H 7.682939 6.378092 8.743792 7.617240 8.718035 37 H 6.505426 5.570967 7.606662 6.820897 7.747037 38 H 6.959858 5.265380 7.809267 6.338721 7.541552 39 H 8.828298 7.042237 9.714175 8.117317 9.400669 40 H 11.134253 10.228527 12.370574 11.558882 12.568296 41 H 11.231731 9.510600 12.167551 10.591826 11.879287 42 H 9.171260 8.481576 10.279482 9.667397 10.508140 43 H 2.911878 4.308463 4.245222 5.306975 5.283364 44 H 9.651420 8.140540 10.355431 8.957823 10.039867 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339492 3.261682 0.000000 34 H 9.971816 2.607923 1.776995 0.000000 35 H 8.275521 3.056800 4.260246 4.741856 0.000000 36 H 10.002439 2.497681 4.720028 4.531783 1.773557 37 H 9.062097 2.474145 4.856488 4.875069 1.772128 38 H 8.709879 4.038314 2.607909 3.470405 3.481985 39 H 10.552855 4.316419 4.532600 4.583819 3.554029 40 H 13.930736 4.477546 6.132900 4.634449 6.440758 41 H 13.029235 5.793658 6.596469 6.109988 5.567808 42 H 11.780080 4.913392 3.572577 2.544425 6.844840 43 H 6.622371 5.148461 4.681884 5.396953 5.917523 44 H 11.017001 6.969710 4.771448 5.191000 7.127659 45 H 4.579729 6.834848 5.941200 7.096640 6.686534 46 H 4.594104 5.578119 4.441544 5.976159 3.856657 47 H 2.673828 8.949029 7.719937 9.129487 8.186917 48 H 2.673286 8.049714 6.655158 8.309864 6.110481 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816389 0.000000 39 H 3.172098 4.713900 2.411615 0.000000 40 H 4.945635 6.135923 6.050703 4.946158 0.000000 41 H 4.526599 6.290904 4.766490 2.496798 4.293170 42 H 6.431092 7.187104 4.525686 5.368875 4.686292 43 H 6.811407 5.584014 6.681905 8.357012 9.336770 44 H 7.267923 8.342358 3.680390 4.659989 7.120916 45 H 7.986538 6.708174 7.486717 9.330529 11.168742 46 H 5.554947 4.968853 4.350246 6.025474 9.475622 47 H 9.725712 8.515268 8.840223 10.770707 13.271310 48 H 7.866926 7.239265 6.419522 8.091022 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245797 0.000000 43 H 10.485730 7.604751 0.000000 44 H 5.789354 4.165970 9.320103 0.000000 45 H 11.665527 9.218097 2.251061 10.132384 0.000000 46 H 8.494186 7.927833 4.779871 7.380612 4.288990 47 H 13.217107 11.093191 4.694036 11.288013 2.451716 48 H 10.537382 10.067909 6.327538 8.914884 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712740278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2496 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000743 -0.000003429 -0.000002508 2 9 0.000000524 -0.000002508 -0.000000552 3 9 -0.000000406 0.000001678 0.000000482 4 8 -0.000000357 0.000001714 0.000000717 5 7 -0.000000031 -0.000000980 0.000003452 6 7 0.000000168 -0.000000171 -0.000001782 7 7 -0.000000364 0.000000363 0.000004292 8 7 0.000000038 -0.000001001 0.000006338 9 7 -0.000000382 0.000002578 -0.000000839 10 6 -0.000000075 0.000000049 0.000000264 11 6 0.000000055 -0.000000293 -0.000001806 12 6 0.000000198 -0.000001521 0.000001585 13 6 -0.000000138 0.000000568 0.000000260 14 6 -0.000000141 0.000001224 -0.000003169 15 6 0.000000313 -0.000001457 -0.000001860 16 6 0.000000205 -0.000000807 0.000000039 17 6 -0.000000381 0.000002290 0.000000820 18 6 0.000000194 -0.000001419 -0.000002021 19 6 0.000000125 -0.000000452 0.000000062 20 6 -0.000000552 0.000002716 0.000000743 21 6 0.000000524 -0.000002161 0.000004790 22 6 0.000000675 -0.000003296 -0.000002279 23 6 -0.000000235 0.000001328 0.000000364 24 6 0.000000160 -0.000000568 -0.000001725 25 6 -0.000000106 0.000000406 0.000005872 26 6 0.000000385 -0.000001667 -0.000002072 27 6 -0.000000222 0.000001258 -0.000001050 28 6 0.000000249 -0.000000776 -0.000001941 29 6 -0.000000283 0.000002095 -0.000000872 30 6 -0.000000147 0.000001054 -0.000001264 31 6 -0.000000516 0.000001765 -0.000000983 32 1 0.000000324 -0.000001480 -0.000002255 33 1 0.000000276 -0.000001623 0.000001660 34 1 0.000000520 -0.000002793 0.000001187 35 1 -0.000000384 0.000002291 -0.000002765 36 1 -0.000000256 0.000001790 -0.000003106 37 1 -0.000000042 0.000000792 -0.000004573 38 1 -0.000000375 0.000001799 0.000002091 39 1 -0.000000693 0.000003335 0.000000947 40 1 0.000000288 -0.000001543 -0.000000278 41 1 -0.000000813 0.000004076 0.000001085 42 1 0.000000589 -0.000003260 0.000004202 43 1 0.000000890 -0.000004314 -0.000002581 44 1 -0.000000458 0.000001474 0.000007013 45 1 0.000000638 -0.000003018 -0.000002648 46 1 -0.000000397 0.000002022 -0.000000795 47 1 0.000000348 -0.000001599 -0.000002204 48 1 -0.000000674 0.000003471 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007013 RMS 0.000001924 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 0.000000084 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 0.00D+00 DEPred=-2.96D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00302 0.00338 0.00381 0.00516 Eigenvalues --- 0.00784 0.01016 0.01310 0.01484 0.01542 Eigenvalues --- 0.01811 0.01848 0.01988 0.02098 0.02124 Eigenvalues --- 0.02170 0.02173 0.02180 0.02212 0.02221 Eigenvalues --- 0.02224 0.02232 0.02236 0.02258 0.02270 Eigenvalues --- 0.02282 0.02302 0.02312 0.02328 0.02477 Eigenvalues --- 0.02530 0.02654 0.02958 0.03782 0.04224 Eigenvalues --- 0.04696 0.04978 0.05258 0.05560 0.05638 Eigenvalues --- 0.05685 0.05894 0.06692 0.06711 0.07182 Eigenvalues --- 0.07535 0.08080 0.08559 0.09320 0.11523 Eigenvalues --- 0.13559 0.14624 0.15598 0.15965 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16045 0.16065 0.16092 0.16678 0.17007 Eigenvalues --- 0.17689 0.18840 0.20200 0.21948 0.22312 Eigenvalues --- 0.22404 0.22726 0.23425 0.23588 0.24157 Eigenvalues --- 0.24199 0.24581 0.24806 0.24831 0.24994 Eigenvalues --- 0.25087 0.25766 0.25946 0.26489 0.27229 Eigenvalues --- 0.27829 0.28954 0.29501 0.30628 0.31715 Eigenvalues --- 0.31870 0.32552 0.33788 0.34565 0.34704 Eigenvalues --- 0.34778 0.34822 0.34991 0.35148 0.35188 Eigenvalues --- 0.35447 0.35493 0.35517 0.35557 0.35630 Eigenvalues --- 0.35675 0.35730 0.35769 0.35998 0.36183 Eigenvalues --- 0.36473 0.39936 0.41422 0.42251 0.42794 Eigenvalues --- 0.43368 0.44381 0.44854 0.46032 0.46462 Eigenvalues --- 0.46709 0.47115 0.47652 0.47810 0.48099 Eigenvalues --- 0.48743 0.49087 0.49184 0.50874 0.51791 Eigenvalues --- 0.52510 0.54289 0.55061 0.56728 0.61278 Eigenvalues --- 0.63480 0.65781 1.29049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.06497366D-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: 0.64034 0.35966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 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0.00000 0.00161 D80 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 -0.00000 -0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D88 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03541 0.00000 0.00000 -0.00001 -0.00000 -3.03542 D90 0.10678 0.00000 0.00000 -0.00000 -0.00000 0.10678 D91 0.11098 0.00000 0.00001 -0.00000 0.00000 0.11098 D92 -3.03001 0.00000 0.00001 -0.00000 0.00000 -3.03001 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.644665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749999 -1.737069 2.564727 2 9 0 -3.544768 -1.107367 1.738458 3 9 0 -7.011353 -1.099618 -1.401397 4 8 0 -0.866048 0.263479 -1.274703 5 7 0 -2.120253 2.042325 0.700327 6 7 0 1.542524 -1.025605 0.240062 7 7 0 -1.828661 2.733615 -0.426340 8 7 0 -3.467565 3.764089 0.718063 9 7 0 8.636035 0.981165 -1.648099 10 6 0 -1.556168 -0.220565 -0.145409 11 6 0 -0.890704 -1.571315 0.260453 12 6 0 -1.423953 0.804097 1.004478 13 6 0 -3.034907 -0.459613 -0.480263 14 6 0 -0.808302 -2.532562 -0.929265 15 6 0 0.475830 -1.395621 0.874098 16 6 0 -3.959171 -0.888794 0.467920 17 6 0 -3.520977 -0.258241 -1.770969 18 6 0 2.648808 -0.981804 1.064794 19 6 0 -5.295037 -1.111718 0.193897 20 6 0 -4.854984 -0.468475 -2.098792 21 6 0 -3.099346 2.671314 1.364277 22 6 0 2.405613 -1.334665 2.360989 23 6 0 -5.718583 -0.891577 -1.105061 24 6 0 3.945435 -0.568350 0.497400 25 6 0 -2.664428 3.753305 -0.371658 26 6 0 5.125012 -0.624050 1.248537 27 6 0 4.006336 -0.107679 -0.821915 28 6 0 6.332192 -0.226171 0.702684 29 6 0 5.208922 0.291828 -1.378933 30 6 0 6.379048 0.234994 -0.616887 31 6 0 7.627760 0.647647 -1.187534 32 1 0 -1.534388 -2.011856 1.025318 33 1 0 -0.367349 1.031230 1.152850 34 1 0 -1.840859 0.414374 1.931289 35 1 0 -0.152132 -2.126615 -1.698690 36 1 0 -1.796701 -2.698739 -1.361687 37 1 0 -0.410325 -3.496118 -0.604050 38 1 0 -1.061913 1.216688 -1.354019 39 1 0 -2.822838 0.065046 -2.532463 40 1 0 -5.975416 -1.444163 0.967255 41 1 0 -5.224045 -0.310131 -3.104688 42 1 0 -3.501587 2.306770 2.298601 43 1 0 3.091880 -1.375262 3.193038 44 1 0 -2.689584 4.510782 -1.142080 45 1 0 5.107723 -0.987276 2.269395 46 1 0 3.094605 -0.066085 -1.404049 47 1 0 7.240166 -0.273759 1.292414 48 1 0 5.246055 0.648934 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418627 0.000000 3 F 8.739283 4.677175 0.000000 4 O 4.621149 4.258392 6.295939 0.000000 5 N 5.098838 3.609366 6.181578 2.939059 0.000000 6 N 2.557018 5.304000 8.710263 3.123696 4.799997 7 N 5.965147 4.731229 6.519564 2.783508 1.353620 8 N 7.173615 4.977776 6.380140 4.795130 2.186329 9 N 9.344851 12.814160 15.787060 9.536461 11.060691 10 C 3.868207 2.879219 5.666505 1.409209 2.480752 11 C 2.833560 3.073077 6.359763 2.392442 3.842352 12 C 3.690253 2.947928 6.374277 2.407943 1.452773 13 C 5.022885 2.366911 4.131611 2.420320 2.913775 14 C 3.907568 4.078747 6.383892 2.817891 5.030544 15 C 1.746420 4.122550 7.830926 3.028299 4.311533 16 C 5.224217 1.354168 3.585332 3.732543 3.468010 17 C 6.263100 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231370 9.970691 4.402067 5.658810 19 C 6.523370 2.334337 2.343256 4.864555 4.503745 20 C 7.400917 4.104795 2.352579 4.138416 4.649509 21 C 5.974309 3.823198 6.096940 4.213016 1.339806 22 C 1.715954 5.987174 10.143474 5.145493 5.886028 23 C 7.484968 3.585755 1.342517 4.990994 4.981484 24 C 3.981276 7.611433 11.132784 5.194484 6.606767 25 C 7.101047 5.371567 6.595982 4.028467 2.091108 26 C 4.702330 8.697052 12.431399 6.561041 7.739764 27 C 4.972724 8.035799 11.077419 4.907434 6.668945 28 C 6.075434 9.970140 13.536627 7.480942 8.751566 29 C 6.288948 9.396966 12.299258 6.075931 7.816928 30 C 6.760021 10.287454 13.479595 7.274954 8.788607 31 C 8.189623 11.681905 14.744569 8.502939 10.026610 32 H 2.768341 2.316959 6.059560 3.303623 4.109166 33 H 3.302323 3.874600 7.430174 2.594447 2.073587 34 H 3.426732 2.292638 6.335059 3.354312 2.059989 35 H 4.375193 4.935873 6.942047 2.530216 5.197004 36 H 4.777784 3.898603 5.454481 3.106190 5.180181 37 H 3.805489 4.584561 7.067711 3.846040 5.941346 38 H 5.231087 4.596654 6.384619 0.976351 2.453996 39 H 6.480287 4.487371 4.492150 2.334600 3.854113 40 H 6.918736 2.572204 2.608139 5.835071 5.204722 41 H 8.358685 5.187642 2.592095 4.761303 5.444788 42 H 5.873622 3.460052 6.132856 4.887699 2.128966 43 H 2.451548 6.799461 11.102258 6.189619 6.712663 44 H 8.037834 6.371220 7.086714 4.624116 3.132392 45 H 4.431610 8.669597 12.663307 7.057688 7.992752 46 H 4.903116 7.418955 10.158670 3.976445 6.005708 47 H 6.773649 10.826294 14.527369 8.519943 9.660861 48 H 7.111389 9.874370 12.421831 6.227059 8.113318 6 7 8 9 10 6 N 0.000000 7 N 5.093203 0.000000 8 N 6.947708 2.248898 0.000000 9 N 7.609873 10.680526 12.642804 0.000000 10 C 3.224682 2.979993 4.502942 10.372234 0.000000 11 C 2.493755 4.459133 5.942739 10.045719 1.559516 12 C 3.568211 2.435995 3.608315 10.405328 1.545850 13 C 4.668200 3.413891 4.411671 11.817384 1.534907 14 C 3.027314 5.387643 7.030874 10.102401 2.553246 15 C 1.294894 4.904325 6.495946 8.865638 2.559134 16 C 5.508111 4.296584 4.685464 12.907885 2.568487 17 C 5.502012 3.690958 4.730462 12.220645 2.550360 18 C 1.380567 6.006292 7.749434 6.860023 4.441385 19 C 6.838259 5.214120 5.233345 14.207317 3.858552 20 C 6.834380 4.712654 5.270124 13.576162 3.841790 21 C 6.039704 2.196550 1.321868 12.233159 3.608811 22 C 2.310579 6.499938 7.949259 7.762345 4.818606 23 C 7.385864 5.360427 5.483255 14.486445 4.323989 24 C 2.459530 6.715389 8.589021 5.385711 5.549937 25 C 6.396142 1.319570 1.353749 11.705320 4.131715 26 C 3.743326 7.901436 9.662792 4.826437 6.836963 27 C 2.835622 6.502048 8.556945 4.827242 5.604629 28 C 4.877913 8.754117 10.581004 3.505928 7.933822 29 C 4.218916 7.509816 9.577861 3.506099 6.895693 30 C 5.071039 8.581719 10.544780 2.591169 7.962254 31 C 6.470541 9.713629 11.681171 1.157571 9.283553 32 H 3.325163 4.971258 6.098616 10.933565 2.140047 33 H 2.951503 2.743609 4.155586 9.429143 2.160037 34 H 4.047353 3.307181 3.916463 11.085962 2.190176 35 H 2.800508 5.296364 7.178662 9.321627 2.831436 36 H 4.063915 5.512384 6.991802 11.066422 2.771017 37 H 3.260303 6.391622 7.987822 10.147548 3.500365 38 H 3.788412 1.936378 4.070619 9.705263 1.941835 39 H 5.285149 3.541949 4.966338 11.529403 2.717361 40 H 7.564616 6.049092 5.785958 15.040504 4.718576 41 H 7.581934 5.288343 5.856442 13.996104 4.713669 42 H 6.386342 3.225862 2.150125 12.831817 4.018117 43 H 3.353033 7.361691 8.692799 7.728325 5.838057 44 H 7.104410 2.100427 2.150102 11.873663 4.966248 45 H 4.102475 8.320183 9.925606 5.627655 7.129276 46 H 2.456163 5.747415 7.888958 5.644797 4.820553 47 H 5.842588 9.707833 11.458167 3.488538 8.913229 48 H 4.847531 7.635386 9.765429 3.488565 7.219185 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909455 3.877586 2.488723 0.000000 16 C 3.150296 3.095337 1.391945 3.818648 4.482308 17 C 3.573398 3.637194 1.393821 3.638627 4.925898 18 C 3.677314 4.447522 5.913079 4.281674 2.220235 19 C 4.428747 4.394620 2.447022 4.838500 5.817746 20 C 4.743185 4.798093 2.435651 4.690830 6.173755 21 C 4.908811 2.534344 3.634445 6.131031 5.437105 22 C 3.915861 4.591296 6.199814 4.752892 2.436930 23 C 5.063110 5.076348 2.789100 5.180212 6.522413 24 C 4.944727 5.565165 7.049314 5.337745 3.586703 25 C 5.647764 3.482866 4.230571 6.577861 6.158292 26 C 6.169479 6.707317 8.342666 6.602231 4.727624 27 C 5.224438 5.801300 7.058307 5.391876 4.123073 28 C 7.360382 7.830091 9.444385 7.679151 5.974444 29 C 6.585160 7.066689 8.326644 6.662310 5.506887 30 C 7.542001 7.989964 9.440535 7.708109 6.303168 31 C 8.921026 9.314661 10.743312 9.019289 7.718509 32 H 1.092440 2.818195 2.632069 2.149123 2.107982 33 H 2.800628 1.090878 3.464901 4.150935 2.584233 34 H 2.763593 1.088427 2.829344 4.234781 3.124225 35 H 2.166123 4.184940 3.545963 1.089664 2.747349 36 H 2.173305 4.243529 2.706242 1.091576 3.444016 37 H 2.164023 4.701771 4.015484 1.092057 2.717034 38 H 3.226266 2.421531 2.732425 3.781748 3.762089 39 H 3.769773 3.874664 2.128794 3.657344 4.961795 40 H 5.135175 5.076601 3.422168 5.610745 6.452100 41 H 5.629618 5.706790 3.420859 5.400968 7.035453 42 H 5.100029 2.872167 3.948766 6.410307 5.617540 43 H 4.949695 5.471028 7.202019 5.791731 3.495944 44 H 6.495765 4.466435 5.026140 7.293367 6.997886 45 H 6.352801 6.889979 8.610544 6.900629 4.854692 46 H 4.573726 5.193802 6.211213 4.641294 3.716935 47 H 8.298171 8.735653 10.428521 8.649617 6.869484 48 H 7.048107 7.490954 8.572906 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635533 6.828715 0.000000 19 C 1.381782 2.781440 7.992497 0.000000 20 C 2.750847 1.389691 8.159576 2.421535 0.000000 21 C 3.770561 4.311593 6.817348 4.527933 4.993334 22 C 6.655298 7.304536 1.365202 8.002875 8.564824 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911154 7.809544 1.474491 9.261409 9.175923 25 C 4.891865 4.334080 7.260518 5.559533 5.060134 26 C 9.121504 9.165389 2.508652 10.484632 10.527542 27 C 8.106980 7.588400 2.483274 9.410394 8.960111 28 C 10.315345 10.158983 3.777489 11.671997 11.535159 29 C 9.426488 8.755993 3.761400 10.713398 10.118225 30 C 10.455548 9.979262 4.268880 11.779442 11.353166 31 C 11.805006 11.200687 5.702461 13.114969 12.565629 32 H 2.729749 3.852392 4.308329 3.955248 4.813361 33 H 4.129989 4.489635 3.627294 5.458381 5.741181 34 H 2.885644 4.120913 4.780923 4.156782 5.109396 35 H 4.551917 3.852942 4.097891 5.573273 5.002632 36 H 3.361494 3.016069 5.347731 4.144494 3.856228 37 H 4.532280 4.639149 4.297105 5.493859 5.581744 38 H 4.018287 2.897631 4.945045 5.073151 4.216854 39 H 3.347143 1.082491 6.631369 3.863881 2.145305 40 H 2.150119 3.863748 8.637159 1.082366 3.407048 41 H 3.833835 2.163779 8.934067 3.395327 1.083100 42 H 3.711120 4.810516 7.082679 4.396852 5.373150 43 H 7.574975 8.343799 2.209195 8.910931 9.590536 44 H 5.775758 4.881628 7.971023 6.339221 5.513371 45 H 9.244651 9.555653 2.738130 10.608515 10.890626 46 H 7.344173 6.628535 2.670668 8.604235 7.990028 47 H 11.246475 11.188688 4.651205 12.611115 12.563074 48 H 9.763959 8.836374 4.628265 10.997776 10.167167 21 22 23 24 25 21 C 0.000000 22 C 6.880834 0.000000 23 C 5.064803 8.843777 0.000000 24 C 7.802297 2.535992 9.801306 0.000000 25 C 2.091251 7.685058 5.607198 7.944952 0.000000 26 C 8.860750 3.022855 11.099304 1.399540 9.080840 27 C 7.936810 3.768114 9.760569 1.398756 7.720688 28 C 9.888733 4.404175 12.203765 2.419884 9.895940 29 C 9.067220 4.948842 10.994809 2.420110 8.659450 30 C 9.985020 5.207663 12.159775 2.794542 9.706859 31 C 11.210610 6.617582 13.435062 4.228140 10.781462 32 H 4.949350 4.214999 4.827113 5.691298 6.038677 33 H 3.193491 3.840102 6.118092 4.646330 3.874325 34 H 2.645576 4.612625 5.095260 6.041770 4.138876 35 H 6.409990 4.863152 5.732633 4.903168 6.530399 36 H 6.161594 5.777410 4.325835 6.400538 6.584982 37 H 7.010161 4.625240 5.933990 5.362617 7.595335 38 H 3.695431 5.686337 5.117747 5.629178 3.157137 39 H 4.696134 7.296695 3.367186 7.442498 4.277549 40 H 5.036522 8.496831 2.160049 9.970511 6.306267 41 H 5.777111 9.441133 2.140363 9.855003 5.525632 42 H 1.080579 6.939665 5.170050 8.183445 3.150172 43 H 7.619083 1.079313 9.814880 2.940430 8.493783 44 H 3.135821 8.508923 6.193681 8.515219 1.080719 45 H 9.031085 2.725888 11.340415 2.160181 9.479167 46 H 7.315874 4.032310 8.856811 2.142823 6.987133 47 H 10.751005 5.063622 13.193132 3.402070 10.820691 48 H 9.376434 5.889393 11.147980 3.402579 8.736905 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384229 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737171 4.932133 6.831366 6.168585 7.019959 34 H 7.075862 6.484008 8.289664 7.789223 8.607685 35 H 6.228331 4.705072 7.171105 5.889993 7.028784 36 H 7.682950 6.378103 8.743805 7.617254 8.718050 37 H 6.505445 5.570986 7.606684 6.820918 7.747060 38 H 6.959860 5.265380 7.809268 6.338719 7.541550 39 H 8.828314 7.042260 9.714194 8.117341 9.400692 40 H 11.134236 10.228523 12.370558 11.558879 12.568287 41 H 11.231745 9.510625 12.167570 10.591855 11.879313 42 H 9.171180 8.481515 10.279395 9.667327 10.508057 43 H 2.911877 4.308462 4.245220 5.306975 5.283363 44 H 9.651396 8.140518 10.355401 8.957793 10.039834 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261690 0.000000 34 H 9.971771 2.607930 1.776995 0.000000 35 H 8.275539 3.056799 4.260234 4.741854 0.000000 36 H 10.002455 2.497681 4.720023 4.531790 1.773557 37 H 9.062122 2.474144 4.856482 4.875070 1.772128 38 H 8.709876 4.038314 2.607913 3.470406 3.481979 39 H 10.552879 4.316413 4.532600 4.583818 3.554043 40 H 13.930728 4.477541 6.132897 4.634445 6.440779 41 H 13.029265 5.793651 6.596467 6.109986 5.567832 42 H 11.779991 4.913416 3.572561 2.544425 6.844859 43 H 6.622370 5.148458 4.681863 5.396918 5.917530 44 H 11.016963 6.969713 4.771452 5.191001 7.127659 45 H 4.579729 6.834847 5.941166 7.096599 6.686544 46 H 4.594104 5.578120 4.441504 5.976129 3.856669 47 H 2.673828 8.949029 7.719893 9.129441 8.186932 48 H 2.673286 8.049716 6.655112 8.309827 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983786 4.816385 0.000000 39 H 3.172094 4.713903 2.411611 0.000000 40 H 4.945663 6.135939 6.050699 4.946158 0.000000 41 H 4.526609 6.290915 4.766484 2.496798 4.293170 42 H 6.431133 7.187126 4.525696 5.368911 4.686344 43 H 6.811413 5.584026 6.681911 8.357017 9.336740 44 H 7.267920 8.342358 3.680392 4.659988 7.120910 45 H 7.986547 6.708191 7.486721 9.330542 11.168718 46 H 5.554956 4.968869 4.350246 6.025499 9.475624 47 H 9.725726 8.515291 8.840223 10.770724 13.271291 48 H 7.866940 7.239285 6.419518 8.091050 11.901748 41 42 43 44 45 41 H 0.000000 42 H 6.245844 0.000000 43 H 10.485728 7.604682 0.000000 44 H 5.789346 4.165970 9.320090 0.000000 45 H 11.665536 9.218015 2.251060 10.132364 0.000000 46 H 8.494214 7.927787 4.779871 7.380594 4.288990 47 H 13.217125 11.093096 4.694034 11.287981 2.451716 48 H 10.537417 10.067844 6.327537 8.914853 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720995001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 0.000001 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2455 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000821 -0.000003754 -0.000002229 2 9 0.000000502 -0.000002596 -0.000000288 3 9 -0.000000012 0.000001688 0.000000532 4 8 -0.000000331 0.000001710 0.000000864 5 7 0.000000329 -0.000001448 0.000003439 6 7 -0.000000018 -0.000000390 -0.000001683 7 7 0.000000418 0.000000711 0.000004355 8 7 0.000000113 -0.000001504 0.000006245 9 7 -0.000000510 0.000002474 -0.000000875 10 6 -0.000000002 0.000000526 -0.000000095 11 6 0.000000202 -0.000000764 -0.000001737 12 6 0.000000313 -0.000001309 0.000001755 13 6 -0.000000109 0.000000472 0.000000546 14 6 -0.000000167 0.000001219 -0.000003199 15 6 0.000000300 -0.000000846 -0.000002107 16 6 -0.000000126 -0.000000762 -0.000000380 17 6 -0.000000646 0.000002277 0.000000486 18 6 0.000000316 -0.000001492 -0.000001902 19 6 0.000000387 -0.000000475 0.000000163 20 6 -0.000000383 0.000002715 0.000000833 21 6 -0.000000293 -0.000001448 0.000004464 22 6 0.000000653 -0.000003067 -0.000002415 23 6 -0.000000722 0.000001237 0.000000286 24 6 0.000000203 -0.000000591 -0.000001665 25 6 -0.000000561 0.000000360 0.000006265 26 6 0.000000353 -0.000001549 -0.000002026 27 6 -0.000000191 0.000001252 -0.000001287 28 6 0.000000235 -0.000000927 -0.000001654 29 6 -0.000000607 0.000002045 -0.000000904 30 6 -0.000000243 0.000001007 -0.000001313 31 6 -0.000000130 0.000001905 -0.000001019 32 1 0.000000309 -0.000001443 -0.000002237 33 1 0.000000309 -0.000001647 0.000001594 34 1 0.000000523 -0.000002667 0.000001128 35 1 -0.000000372 0.000002323 -0.000002762 36 1 -0.000000245 0.000001807 -0.000003090 37 1 -0.000000076 0.000000816 -0.000004558 38 1 -0.000000431 0.000001707 0.000002114 39 1 -0.000000644 0.000003407 0.000001009 40 1 0.000000277 -0.000001567 -0.000000299 41 1 -0.000000854 0.000004066 0.000001071 42 1 0.000000514 -0.000003413 0.000004148 43 1 0.000000892 -0.000004376 -0.000002635 44 1 -0.000000372 0.000001391 0.000007083 45 1 0.000000666 -0.000002967 -0.000002652 46 1 -0.000000345 0.000002023 -0.000000732 47 1 0.000000390 -0.000001604 -0.000002217 48 1 -0.000000638 0.000003464 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007083 RMS 0.000001928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000166 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= -6.37D-12 DEPred=-3.64D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00155 0.00320 0.00372 0.00642 Eigenvalues --- 0.00735 0.01028 0.01314 0.01501 0.01566 Eigenvalues --- 0.01830 0.01849 0.02030 0.02097 0.02118 Eigenvalues --- 0.02172 0.02177 0.02199 0.02209 0.02218 Eigenvalues --- 0.02221 0.02236 0.02249 0.02267 0.02270 Eigenvalues --- 0.02288 0.02303 0.02313 0.02332 0.02480 Eigenvalues --- 0.02528 0.02735 0.02928 0.03921 0.04214 Eigenvalues --- 0.04942 0.05094 0.05471 0.05582 0.05649 Eigenvalues --- 0.05696 0.05869 0.06719 0.06996 0.07203 Eigenvalues --- 0.07819 0.08281 0.08593 0.09364 0.12543 Eigenvalues --- 0.14742 0.15090 0.15598 0.15966 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16070 0.16074 0.16105 0.16631 0.17715 Eigenvalues --- 0.18077 0.19179 0.20801 0.21949 0.22250 Eigenvalues --- 0.22686 0.22927 0.23297 0.23893 0.24143 Eigenvalues --- 0.24221 0.24636 0.24790 0.24927 0.25012 Eigenvalues --- 0.25261 0.25770 0.25804 0.26776 0.26903 Eigenvalues --- 0.28380 0.28666 0.29480 0.30057 0.31326 Eigenvalues --- 0.31891 0.32705 0.33776 0.34567 0.34586 Eigenvalues --- 0.34704 0.34772 0.34876 0.35040 0.35323 Eigenvalues --- 0.35512 0.35544 0.35554 0.35623 0.35646 Eigenvalues --- 0.35718 0.35768 0.35817 0.36018 0.36181 Eigenvalues --- 0.36457 0.40572 0.42173 0.42718 0.42843 Eigenvalues --- 0.43376 0.44367 0.44996 0.45887 0.46767 Eigenvalues --- 0.47081 0.47160 0.47788 0.47960 0.48127 Eigenvalues --- 0.48410 0.49095 0.49676 0.50673 0.52368 Eigenvalues --- 0.52792 0.54336 0.55642 0.56695 0.61152 Eigenvalues --- 0.63584 0.66029 1.30131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.35114980D-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: 0.69615 0.30385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60890 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49362 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 -0.00000 -0.00000 2.85019 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64326 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 -0.00000 -0.00000 -0.00000 1.79432 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92201 A13 1.91026 -0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87126 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 -0.00000 -0.00000 -0.00000 1.89603 A35 1.88981 0.00000 -0.00000 -0.00000 -0.00000 1.88981 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.902036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750012 -1.737035 2.564751 2 9 0 -3.544785 -1.107371 1.738453 3 9 0 -7.011325 -1.099653 -1.401453 4 8 0 -0.866037 0.263505 -1.274668 5 7 0 -2.120281 2.042336 0.700342 6 7 0 1.542529 -1.025593 0.240076 7 7 0 -1.828666 2.733637 -0.426311 8 7 0 -3.467632 3.764070 0.718042 9 7 0 8.636043 0.981106 -1.648146 10 6 0 -1.556168 -0.220547 -0.145385 11 6 0 -0.890700 -1.571294 0.260480 12 6 0 -1.423973 0.804115 1.004505 13 6 0 -3.034899 -0.459606 -0.480259 14 6 0 -0.808298 -2.532544 -0.929233 15 6 0 0.475835 -1.395595 0.874119 16 6 0 -3.959172 -0.888798 0.467909 17 6 0 -3.520953 -0.258237 -1.770972 18 6 0 2.648817 -0.981790 1.064803 19 6 0 -5.295032 -1.111736 0.193867 20 6 0 -4.854952 -0.468485 -2.098814 21 6 0 -3.099411 2.671299 1.364262 22 6 0 2.405625 -1.334634 2.361003 23 6 0 -5.718561 -0.891598 -1.105097 24 6 0 3.945444 -0.568352 0.497397 25 6 0 -2.664458 3.753308 -0.371653 26 6 0 5.125033 -0.624098 1.248511 27 6 0 4.006332 -0.107649 -0.821906 28 6 0 6.332213 -0.226234 0.702646 29 6 0 5.208917 0.291847 -1.378936 30 6 0 6.379055 0.234965 -0.616913 31 6 0 7.627767 0.647602 -1.187573 32 1 0 -1.534383 -2.011835 1.025347 33 1 0 -0.367373 1.031257 1.152889 34 1 0 -1.840886 0.414390 1.931312 35 1 0 -0.152146 -2.126591 -1.698671 36 1 0 -1.796700 -2.698742 -1.361641 37 1 0 -0.410299 -3.496091 -0.604020 38 1 0 -1.061903 1.216713 -1.353983 39 1 0 -2.822808 0.065058 -2.532457 40 1 0 -5.975417 -1.444190 0.967215 41 1 0 -5.224000 -0.310143 -3.104716 42 1 0 -3.501675 2.306739 2.298570 43 1 0 3.091893 -1.375222 3.193051 44 1 0 -2.689604 4.510788 -1.142072 45 1 0 5.107754 -0.987353 2.269360 46 1 0 3.094591 -0.066018 -1.404023 47 1 0 7.240196 -0.273859 1.292358 48 1 0 5.246039 0.648979 -2.401585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418656 0.000000 3 F 8.739301 4.677175 0.000000 4 O 4.621137 4.258390 6.295938 0.000000 5 N 5.098847 3.609368 6.181582 2.939053 0.000000 6 N 2.557019 5.304016 8.710254 3.123686 4.800022 7 N 5.965144 4.731237 6.519583 2.783509 1.353619 8 N 7.173633 4.977764 6.380111 4.795117 2.186330 9 N 9.344853 12.814185 15.787037 9.536454 11.060746 10 C 3.868208 2.879218 5.666505 1.409208 2.480750 11 C 2.833561 3.073075 6.359757 2.392441 3.842351 12 C 3.690260 2.947931 6.374281 2.407942 1.452774 13 C 5.022894 2.366910 4.131612 2.420318 2.913770 14 C 3.907568 4.078728 6.383863 2.817898 5.030541 15 C 1.746422 4.122563 7.830924 3.028286 4.311541 16 C 5.224238 1.354168 3.585333 3.732541 3.468010 17 C 6.263104 3.610769 3.609324 2.750838 3.655395 18 C 2.534896 6.231395 9.970690 4.402055 5.658840 19 C 6.523393 2.334338 2.343256 4.864554 4.503747 20 C 7.400924 4.104793 2.352579 4.138414 4.649508 21 C 5.974332 3.823182 6.096911 4.213003 1.339806 22 C 1.715953 5.987202 10.143483 5.145476 5.886046 23 C 7.484984 3.585755 1.342517 4.990993 4.981486 24 C 3.981275 7.611457 11.132776 5.194473 6.606806 25 C 7.101052 5.371566 6.595981 4.028459 2.091107 26 C 4.702332 8.697088 12.431398 6.561036 7.739827 27 C 4.972722 8.035810 11.077396 4.907415 6.668962 28 C 6.075436 9.970175 13.536621 7.480937 8.751632 29 C 6.288947 9.396979 12.299231 6.075914 7.816952 30 C 6.760022 10.287478 13.479577 7.274944 8.788655 31 C 8.189624 11.681929 14.744547 8.502930 10.026662 32 H 2.768346 2.316957 6.059565 3.303623 4.109161 33 H 3.302325 3.874604 7.430177 2.594444 2.073587 34 H 3.426752 2.292645 6.335068 3.354312 2.059989 35 H 4.375204 4.935851 6.941994 2.530213 5.196997 36 H 4.777779 3.898569 5.454446 3.106220 5.180183 37 H 3.805483 4.584557 7.067698 3.846040 5.941344 38 H 5.231074 4.596654 6.384624 0.976351 2.453991 39 H 6.480286 4.487372 4.492148 2.334602 3.854110 40 H 6.918763 2.572204 2.608141 5.835069 5.204725 41 H 8.358689 5.187641 2.592096 4.761301 5.444786 42 H 5.873654 3.460020 6.132806 4.887681 2.128965 43 H 2.451546 6.799492 11.102271 6.189600 6.712679 44 H 8.037835 6.371222 7.086720 4.624110 3.132391 45 H 4.431613 8.669642 12.663315 7.057688 7.992829 46 H 4.903113 7.418954 10.158638 3.976416 6.005697 47 H 6.773651 10.826336 14.527367 8.519941 9.660940 48 H 7.111386 9.874374 12.421794 6.227038 8.113327 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947737 2.248898 0.000000 9 N 7.609873 10.680561 12.642890 0.000000 10 C 3.224686 2.979997 4.502930 10.372243 0.000000 11 C 2.493754 4.459135 5.942731 10.045717 1.559516 12 C 3.568238 2.435994 3.608315 10.405374 1.545850 13 C 4.668198 3.413899 4.411646 11.817381 1.534906 14 C 3.027304 5.387648 7.030855 10.102384 2.553244 15 C 1.294893 4.904325 6.495955 8.865637 2.559133 16 C 5.508116 4.296594 4.685442 12.907892 2.568486 17 C 5.501999 3.690969 4.730432 12.220622 2.550360 18 C 1.380568 6.006304 7.749477 6.860024 4.441390 19 C 6.838260 5.214136 5.233321 14.207317 3.858551 20 C 6.834365 4.712670 5.270091 13.576132 3.841788 21 C 6.039737 2.196550 1.321869 12.233243 3.608796 22 C 2.310578 6.499936 7.949293 7.762347 4.818607 23 C 7.385857 5.360444 5.483226 14.486428 4.323989 24 C 2.459529 6.715409 8.589078 5.385712 5.549943 25 C 6.396159 1.319569 1.353750 11.705377 4.131710 26 C 3.743324 7.901478 9.662883 4.826437 6.836976 27 C 2.835622 6.502046 8.556972 4.827244 5.604626 28 C 4.877912 8.754161 10.581102 3.505927 7.933835 29 C 4.218915 7.509821 9.577899 3.506101 6.895692 30 C 5.071037 8.581747 10.544853 2.591170 7.962260 31 C 6.470540 9.713661 11.681251 1.157571 9.283561 32 H 3.325163 4.971259 6.098604 10.933564 2.140047 33 H 2.951540 2.743601 4.155594 9.429200 2.160037 34 H 4.047386 3.307181 3.916464 11.086015 2.190178 35 H 2.800510 5.296361 7.178638 9.321620 2.831427 36 H 4.063911 5.512405 6.991783 11.066413 2.771026 37 H 3.260275 6.391624 7.987808 10.147502 3.500364 38 H 3.788407 1.936378 4.070608 9.705266 1.941836 39 H 5.285132 3.541960 4.966309 11.529372 2.717363 40 H 7.564620 6.049107 5.785936 15.040510 4.718575 41 H 7.581913 5.288359 5.856408 13.996060 4.713667 42 H 6.386379 3.225860 2.150126 12.831916 4.018095 43 H 3.353034 7.361686 8.692834 7.728329 5.838056 44 H 7.104421 2.100427 2.150101 11.873712 4.966246 45 H 4.102473 8.320237 9.925717 5.627655 7.129294 46 H 2.456164 5.747386 7.888948 5.644799 4.820540 47 H 5.842586 9.707890 11.458285 3.488537 8.913246 48 H 4.847531 7.635376 9.765446 3.488568 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526288 2.529149 0.000000 14 C 1.531735 3.905341 3.075127 0.000000 15 C 1.508258 2.909466 3.877586 2.488721 0.000000 16 C 3.150293 3.095339 1.391944 3.818627 4.482314 17 C 3.573394 3.637195 1.393821 3.638611 4.925891 18 C 3.677314 4.447552 5.913081 4.281666 2.220236 19 C 4.428744 4.394624 2.447023 4.838474 5.817751 20 C 4.743179 4.798095 2.435651 4.690807 6.173748 21 C 4.908801 2.534343 3.634417 6.131012 5.437118 22 C 3.915861 4.591313 6.199818 4.752888 2.436930 23 C 5.063105 5.076352 2.789101 5.180185 6.522412 24 C 4.944725 5.565201 7.049314 5.337732 3.586702 25 C 5.647759 3.482866 4.230563 6.577854 6.158294 26 C 6.169476 6.707370 8.342673 6.602208 4.727623 27 C 5.224437 5.801319 7.058295 5.391874 4.123071 28 C 7.360379 7.830145 9.444391 7.679128 5.974443 29 C 6.585158 7.066714 8.326632 6.662304 5.506885 30 C 7.541998 7.990005 9.440532 7.708093 6.303167 31 C 8.921023 9.314704 10.743308 9.019272 7.718508 32 H 1.092440 2.818190 2.632074 2.149121 2.107984 33 H 2.800631 1.090878 3.464901 4.150943 2.584245 34 H 2.763597 1.088427 2.829348 4.234782 3.124244 35 H 2.166124 4.184942 3.545932 1.089664 2.747356 36 H 2.173305 4.243533 2.706234 1.091576 3.444014 37 H 2.164022 4.701771 4.015481 1.092057 2.717023 38 H 3.226265 2.421528 2.732427 3.781754 3.762078 39 H 3.769773 3.874667 2.128796 3.657337 4.961785 40 H 5.135171 5.076604 3.422168 5.610718 6.452107 41 H 5.629612 5.706791 3.420859 5.400946 7.035442 42 H 5.100013 2.872165 3.948725 6.410277 5.617555 43 H 4.949694 5.471041 7.202023 5.791728 3.495943 44 H 6.495762 4.466435 5.026136 7.293363 6.997885 45 H 6.352798 6.890042 8.610559 6.900600 4.854692 46 H 4.573726 5.193800 6.211191 4.641306 3.716933 47 H 8.298167 8.735715 10.428531 8.649588 6.869483 48 H 7.048104 7.490967 8.572887 6.996064 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366903 0.000000 18 C 6.635545 6.828705 0.000000 19 C 1.381783 2.781440 7.992507 0.000000 20 C 2.750846 1.389690 8.159566 2.421534 0.000000 21 C 3.770535 4.311563 6.817395 4.527906 4.993302 22 C 6.655315 7.304531 1.365201 8.002893 8.564821 23 C 2.360044 2.382020 8.644630 1.383887 1.382866 24 C 7.911163 7.809529 1.474490 9.261414 9.175906 25 C 4.891860 4.334071 7.260541 5.559531 5.060127 26 C 9.121523 9.165381 2.508652 10.484647 10.527531 27 C 8.106977 7.588374 2.483272 9.410386 8.960081 28 C 10.315363 10.158971 3.777490 11.672010 11.535144 29 C 9.426485 8.755964 3.761399 10.713389 10.118191 30 C 10.455555 9.979241 4.268880 11.779443 11.353140 31 C 11.805012 11.200663 5.702461 13.114969 12.565600 32 H 2.729753 3.852397 4.308330 3.955253 4.813366 33 H 4.129991 4.489635 3.627331 5.458385 5.741181 34 H 2.885652 4.120917 4.780962 4.156790 5.109401 35 H 4.551884 3.852900 4.097896 5.573232 5.002581 36 H 3.361463 3.016067 5.347727 4.144456 3.856213 37 H 4.532274 4.639142 4.297077 5.493850 5.581734 38 H 4.018288 2.897634 4.945037 5.073155 4.216858 39 H 3.347142 1.082491 6.631354 3.863881 2.145303 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833833 2.163778 8.934050 3.395327 1.083100 42 H 3.711076 4.810472 7.082737 4.396803 5.373101 43 H 7.574994 8.343795 2.209195 8.910951 9.590535 44 H 5.775758 4.881625 7.971039 6.339225 5.513370 45 H 9.244679 9.555651 2.738130 10.608540 10.890624 46 H 7.344159 6.628500 2.670666 8.604217 7.989990 47 H 11.246498 11.188680 4.651205 12.611133 12.563062 48 H 9.763948 8.836338 4.628263 10.997758 10.167125 21 22 23 24 25 21 C 0.000000 22 C 6.880874 0.000000 23 C 5.064772 8.843785 0.000000 24 C 7.802357 2.535992 9.801299 0.000000 25 C 2.091251 7.685070 5.607195 7.944985 0.000000 26 C 8.860842 3.022859 11.099305 1.399540 9.080902 27 C 7.936842 3.768111 9.760549 1.398755 7.720696 28 C 9.888831 4.404179 12.203762 2.419885 9.896007 29 C 9.067262 4.948841 10.994785 2.420110 8.659466 30 C 9.985094 5.207665 12.159761 2.794543 9.706906 31 C 11.210690 6.617584 13.435045 4.228141 10.781513 32 H 4.949335 4.215001 4.827119 5.691298 6.038671 33 H 3.193501 3.840118 6.118095 4.646376 3.874324 34 H 2.645576 4.612654 5.095268 6.041813 4.138876 35 H 6.409968 4.863162 5.732584 4.903169 6.530383 36 H 6.161570 5.777405 4.325804 6.400531 6.584985 37 H 7.010147 4.625222 5.933979 5.362580 7.595328 38 H 3.695419 5.686321 5.117752 5.629173 3.157130 39 H 4.696107 7.296684 3.367185 7.442476 4.277538 40 H 5.036498 8.496854 2.160048 9.970522 6.306267 41 H 5.777078 9.441125 2.140364 9.854977 5.525624 42 H 1.080579 6.939719 5.169999 8.183517 3.150172 43 H 7.619124 1.079313 9.814891 2.940432 8.493793 44 H 3.135821 8.508928 6.193685 8.515244 1.080719 45 H 9.031196 2.725895 11.340425 2.160180 9.479245 46 H 7.315871 4.032305 8.856782 2.142823 6.987108 47 H 10.751121 5.063627 13.193134 3.402070 10.820775 48 H 9.376457 5.889390 11.147947 3.402579 8.736902 26 27 28 29 30 26 C 0.000000 27 C 2.409323 0.000000 28 C 1.383311 2.783531 0.000000 29 C 2.783787 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398619 1.397547 0.000000 31 C 3.716908 3.717380 2.452545 2.452350 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737236 4.932162 6.831432 6.168620 7.020013 34 H 7.075924 6.484033 8.289727 7.789254 8.607734 35 H 6.228321 4.705081 7.171095 5.889997 7.028779 36 H 7.682931 6.378108 8.743787 7.617256 8.718041 37 H 6.505391 5.570965 7.606630 6.820891 7.747017 38 H 6.959866 5.265363 7.809275 6.338705 7.541549 39 H 8.828297 7.042227 9.714173 8.117305 9.400663 40 H 11.134257 10.228520 12.370577 11.558874 12.568294 41 H 11.231724 9.510586 12.167543 10.591811 11.879275 42 H 9.171288 8.481557 10.279508 9.667381 10.508146 43 H 2.911886 4.308459 4.245229 5.306974 5.283367 44 H 9.651450 8.140517 10.355460 8.957801 10.039872 45 H 1.083690 3.397489 2.129130 3.867382 3.382431 46 H 3.386752 1.082528 3.865996 2.144545 3.390847 47 H 2.144412 3.867249 1.083725 3.403223 2.155408 48 H 3.867631 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339498 3.261685 0.000000 34 H 9.971822 2.607927 1.776994 0.000000 35 H 8.275532 3.056800 4.260249 4.741857 0.000000 36 H 10.002445 2.497672 4.720035 4.531786 1.773557 37 H 9.062077 2.474150 4.856486 4.875074 1.772127 38 H 8.709876 4.038313 2.607905 3.470404 3.481975 39 H 10.552848 4.316422 4.532601 4.583824 3.554007 40 H 13.930734 4.477543 6.132901 4.634453 6.440738 41 H 13.029222 5.793656 6.596466 6.109990 5.567778 42 H 11.780086 4.913391 3.572574 2.544422 6.844830 43 H 6.622374 5.148460 4.681873 5.396944 5.917541 44 H 11.017006 6.969710 4.771450 5.191001 7.127644 45 H 4.579730 6.834845 5.941239 7.096672 6.686530 46 H 4.594105 5.578121 4.441509 5.976134 3.856693 47 H 2.673829 8.949027 7.719967 9.129512 8.186916 48 H 2.673286 8.049715 6.655135 8.309846 6.110506 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983814 4.816384 0.000000 39 H 3.172113 4.713900 2.411617 0.000000 40 H 4.945619 6.135928 6.050702 4.946158 0.000000 41 H 4.526599 6.290903 4.766488 2.496794 4.293170 42 H 6.431090 7.187104 4.525681 5.368874 4.686297 43 H 6.811407 5.584011 6.681891 8.357005 9.336767 44 H 7.267930 8.342353 3.680387 4.659982 7.120915 45 H 7.986520 6.708128 7.486734 9.330532 11.168750 46 H 5.554976 4.968869 4.350211 6.025458 9.475609 47 H 9.725701 8.515227 8.840236 10.770707 13.271316 48 H 7.866950 7.239269 6.419496 8.091006 11.901734 41 42 43 44 45 41 H 0.000000 42 H 6.245796 0.000000 43 H 10.485720 7.604741 0.000000 44 H 5.789345 4.165970 9.320092 0.000000 45 H 11.665523 9.218144 2.251076 10.132434 0.000000 46 H 8.494168 7.927792 4.779866 7.380561 4.288989 47 H 13.217100 11.093230 4.694044 11.288056 2.451716 48 H 10.537363 10.067877 6.327535 8.914840 4.951205 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718169573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 -0.000001 -0.000003 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3469 463. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000029 -0.000002831 -0.000002951 2 9 0.000000371 -0.000002419 -0.000000517 3 9 0.000000080 0.000001736 0.000000648 4 8 -0.000000088 0.000001527 0.000000451 5 7 -0.000000021 -0.000001585 0.000004016 6 7 0.000000292 -0.000000011 -0.000001200 7 7 0.000000286 0.000000479 0.000003577 8 7 0.000000573 -0.000001860 0.000005991 9 7 -0.000000692 0.000002564 -0.000000893 10 6 0.000000265 0.000000536 0.000000194 11 6 0.000000201 -0.000000770 -0.000001395 12 6 0.000000272 -0.000001104 0.000001567 13 6 -0.000000544 0.000000535 -0.000000632 14 6 -0.000000034 0.000000517 -0.000003901 15 6 0.000000546 -0.000001857 -0.000001411 16 6 -0.000000507 -0.000001166 0.000000685 17 6 -0.000000701 0.000002369 0.000000576 18 6 -0.000000741 -0.000001253 -0.000002343 19 6 0.000000968 -0.000000400 0.000000700 20 6 -0.000000673 0.000002610 0.000001087 21 6 0.000000048 -0.000001642 0.000004884 22 6 0.000001348 -0.000003737 -0.000001959 23 6 -0.000000743 0.000001481 -0.000000684 24 6 0.000000722 -0.000000464 -0.000001338 25 6 -0.000000806 0.000000930 0.000006743 26 6 0.000000927 -0.000001533 -0.000002077 27 6 -0.000000200 0.000001718 -0.000002438 28 6 -0.000000393 -0.000001129 -0.000000975 29 6 -0.000000569 0.000001766 -0.000000405 30 6 -0.000000196 0.000001365 -0.000002193 31 6 -0.000000258 0.000001653 -0.000000683 32 1 0.000000560 -0.000001291 -0.000002198 33 1 0.000000299 -0.000001664 0.000001625 34 1 0.000000354 -0.000002845 0.000001079 35 1 -0.000000420 0.000002422 -0.000002587 36 1 -0.000000141 0.000001853 -0.000003050 37 1 -0.000000254 0.000000889 -0.000004523 38 1 -0.000000460 0.000002018 0.000002025 39 1 -0.000000434 0.000003370 0.000001223 40 1 0.000000182 -0.000001606 -0.000000265 41 1 -0.000000974 0.000004060 0.000001021 42 1 0.000000482 -0.000003066 0.000004211 43 1 0.000001183 -0.000004380 -0.000002705 44 1 -0.000000349 0.000001371 0.000006938 45 1 0.000000591 -0.000003011 -0.000002573 46 1 -0.000000181 0.000001922 -0.000000626 47 1 0.000000506 -0.000001560 -0.000002104 48 1 -0.000000710 0.000003496 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006938 RMS 0.000001960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000856 RMS 0.000000223 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 4.09D-12 DEPred=-6.90D-11 R=-5.93D-02 Trust test=-5.93D-02 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00100 0.00227 0.00291 0.00359 0.00543 Eigenvalues --- 0.00627 0.01016 0.01320 0.01514 0.01589 Eigenvalues --- 0.01843 0.01869 0.02018 0.02111 0.02125 Eigenvalues --- 0.02172 0.02178 0.02191 0.02213 0.02218 Eigenvalues --- 0.02227 0.02235 0.02245 0.02261 0.02268 Eigenvalues --- 0.02283 0.02301 0.02312 0.02329 0.02497 Eigenvalues --- 0.02528 0.02786 0.03032 0.03878 0.04716 Eigenvalues --- 0.04764 0.04937 0.05374 0.05560 0.05643 Eigenvalues --- 0.05684 0.05868 0.06702 0.06852 0.07118 Eigenvalues --- 0.07705 0.08117 0.08399 0.09412 0.11725 Eigenvalues --- 0.13595 0.14861 0.15554 0.15957 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16052 0.16081 0.16103 0.16597 0.17258 Eigenvalues --- 0.17857 0.18763 0.20193 0.21922 0.22365 Eigenvalues --- 0.22555 0.22750 0.23521 0.23705 0.24142 Eigenvalues --- 0.24333 0.24615 0.24778 0.24866 0.25007 Eigenvalues --- 0.25048 0.25808 0.25942 0.26503 0.26990 Eigenvalues --- 0.27632 0.28575 0.29588 0.30165 0.31422 Eigenvalues --- 0.31900 0.32576 0.34137 0.34572 0.34714 Eigenvalues --- 0.34783 0.34832 0.34965 0.35133 0.35294 Eigenvalues --- 0.35477 0.35513 0.35564 0.35628 0.35649 Eigenvalues --- 0.35710 0.35765 0.35787 0.35996 0.36177 Eigenvalues --- 0.36578 0.40519 0.41464 0.42241 0.42772 Eigenvalues --- 0.43389 0.44541 0.45618 0.45931 0.46656 Eigenvalues --- 0.47067 0.47279 0.47710 0.47875 0.48108 Eigenvalues --- 0.48412 0.49091 0.49744 0.51029 0.51608 Eigenvalues --- 0.52751 0.54678 0.55404 0.56474 0.61449 Eigenvalues --- 0.63473 0.66363 1.29455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.90081524D-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: 0.51116 0.30035 0.18849 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60890 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49362 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 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0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.642050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737056 2.564742 2 9 0 -3.544782 -1.107363 1.738457 3 9 0 -7.011336 -1.099636 -1.401432 4 8 0 -0.866040 0.263493 -1.274682 5 7 0 -2.120269 2.042332 0.700336 6 7 0 1.542526 -1.025592 0.240074 7 7 0 -1.828654 2.733634 -0.426318 8 7 0 -3.467610 3.764074 0.718041 9 7 0 8.636036 0.981136 -1.648132 10 6 0 -1.556168 -0.220554 -0.145394 11 6 0 -0.890702 -1.571302 0.260473 12 6 0 -1.423966 0.804108 1.004494 13 6 0 -3.034903 -0.459609 -0.480261 14 6 0 -0.808300 -2.532555 -0.929239 15 6 0 0.475834 -1.395604 0.874115 16 6 0 -3.959174 -0.888794 0.467914 17 6 0 -3.520962 -0.258241 -1.770971 18 6 0 2.648815 -0.981797 1.064800 19 6 0 -5.295036 -1.111725 0.193879 20 6 0 -4.854965 -0.468482 -2.098807 21 6 0 -3.099394 2.671301 1.364260 22 6 0 2.405626 -1.334658 2.360996 23 6 0 -5.718570 -0.891588 -1.105084 24 6 0 3.945441 -0.568350 0.497398 25 6 0 -2.664440 3.753310 -0.371655 26 6 0 5.125026 -0.624081 1.248520 27 6 0 4.006332 -0.107655 -0.821909 28 6 0 6.332205 -0.226210 0.702659 29 6 0 5.208917 0.291845 -1.378935 30 6 0 6.379051 0.234979 -0.616904 31 6 0 7.627763 0.647624 -1.187558 32 1 0 -1.534384 -2.011840 1.025342 33 1 0 -0.367365 1.031247 1.152876 34 1 0 -1.840879 0.414384 1.931302 35 1 0 -0.152132 -2.126610 -1.698668 36 1 0 -1.796699 -2.698736 -1.361659 37 1 0 -0.410320 -3.496108 -0.604021 38 1 0 -1.061902 1.216702 -1.353997 39 1 0 -2.822817 0.065050 -2.532458 40 1 0 -5.975420 -1.444173 0.967231 41 1 0 -5.224018 -0.310141 -3.104706 42 1 0 -3.501658 2.306745 2.298569 43 1 0 3.091898 -1.375258 3.193041 44 1 0 -2.689584 4.510791 -1.142074 45 1 0 5.107744 -0.987328 2.269371 46 1 0 3.094594 -0.066037 -1.404032 47 1 0 7.240185 -0.273823 1.292377 48 1 0 5.246043 0.648970 -2.401587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418655 0.000000 3 F 8.739299 4.677175 0.000000 4 O 4.621146 4.258393 6.295939 0.000000 5 N 5.098853 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304012 8.710257 3.123687 4.800008 7 N 5.965151 4.731237 6.519586 2.783513 1.353620 8 N 7.173637 4.977761 6.380113 4.795120 2.186329 9 N 9.344852 12.814177 15.787043 9.536452 11.060720 10 C 3.868214 2.879221 5.666505 1.409209 2.480751 11 C 2.833561 3.073079 6.359761 2.392443 3.842352 12 C 3.690267 2.947928 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913773 14 C 3.907564 4.078739 6.383877 2.817897 5.030544 15 C 1.746420 4.122562 7.830927 3.028293 4.311538 16 C 5.224237 1.354168 3.585332 3.732544 3.468010 17 C 6.263108 3.610771 3.609324 2.750840 3.655398 18 C 2.534896 6.231390 9.970692 4.402059 5.658830 19 C 6.523391 2.334337 2.343256 4.864555 4.503745 20 C 7.400927 4.104795 2.352578 4.138416 4.649510 21 C 5.974336 3.823178 6.096910 4.213007 1.339807 22 C 1.715954 5.987201 10.143485 5.145487 5.886050 23 C 7.484984 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611452 11.132780 5.194476 6.606791 25 C 7.101058 5.371565 6.595986 4.028464 2.091107 26 C 4.702330 8.697078 12.431399 6.561037 7.739804 27 C 4.972724 8.035808 11.077405 4.907420 6.668952 28 C 6.075434 9.970165 13.536624 7.480938 8.751607 29 C 6.288948 9.396976 12.299241 6.075918 7.816940 30 C 6.760021 10.287472 13.479583 7.274946 8.788634 31 C 8.189623 11.681922 14.744555 8.502931 10.026639 32 H 2.768343 2.316962 6.059567 3.303624 4.109161 33 H 3.302332 3.874601 7.430175 2.594448 2.073587 34 H 3.426755 2.292637 6.335061 3.354312 2.059989 35 H 4.375189 4.935866 6.942025 2.530221 5.197005 36 H 4.777781 3.898587 5.454461 3.106202 5.180179 37 H 3.805481 4.584556 7.067698 3.846045 5.941346 38 H 5.231084 4.596656 6.384625 0.976351 2.453995 39 H 6.480288 4.487371 4.492150 2.334600 3.854112 40 H 6.918760 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761304 5.444789 42 H 5.873659 3.460017 6.132804 4.887687 2.128966 43 H 2.451549 6.799493 11.102274 6.189614 6.712689 44 H 8.037841 6.371222 7.086727 4.624115 3.132392 45 H 4.431610 8.669630 12.663313 7.057688 7.992802 46 H 4.903115 7.418956 10.158650 3.976424 6.005696 47 H 6.773649 10.826324 14.527369 8.519941 9.660911 48 H 7.111388 9.874375 12.421807 6.227043 8.113319 6 7 8 9 10 6 N 0.000000 7 N 5.093203 0.000000 8 N 6.947720 2.248898 0.000000 9 N 7.609872 10.680534 12.642854 0.000000 10 C 3.224682 2.979999 4.502932 10.372236 0.000000 11 C 2.493755 4.459138 5.942732 10.045717 1.559517 12 C 3.568224 2.435994 3.608314 10.405354 1.545851 13 C 4.668198 3.413905 4.411651 11.817380 1.534908 14 C 3.027311 5.387652 7.030860 10.102391 2.553246 15 C 1.294893 4.904325 6.495952 8.865637 2.559135 16 C 5.508114 4.296597 4.685443 12.907888 2.568488 17 C 5.502004 3.690977 4.730438 12.220627 2.550361 18 C 1.380567 6.006296 7.749463 6.860023 4.441389 19 C 6.838260 5.214137 5.233321 14.207316 3.858552 20 C 6.834371 4.712676 5.270096 13.576140 3.841790 21 C 6.039722 2.196551 1.321868 12.233212 3.608799 22 C 2.310578 6.499942 7.949294 7.762346 4.818613 23 C 7.385860 5.360448 5.483228 14.486432 4.323990 24 C 2.459530 6.715394 8.589057 5.385711 5.549940 25 C 6.396146 1.319570 1.353749 11.705344 4.131713 26 C 3.743325 7.901456 9.662852 4.826437 6.836971 27 C 2.835623 6.502037 8.556959 4.827242 5.604625 28 C 4.877912 8.754136 10.581067 3.505929 7.933830 29 C 4.218916 7.509808 9.577881 3.506099 6.895691 30 C 5.071038 8.581726 10.544824 2.591169 7.962257 31 C 6.470541 9.713638 11.681219 1.157571 9.283557 32 H 3.325163 4.971261 6.098605 10.933563 2.140047 33 H 2.951521 2.743600 4.155592 9.429177 2.160037 34 H 4.047371 3.307180 3.916463 11.085995 2.190176 35 H 2.800505 5.296373 7.178651 9.321616 2.831435 36 H 4.063913 5.512397 6.991781 11.066412 2.771018 37 H 3.260299 6.391629 7.987810 10.147533 3.500365 38 H 3.788403 1.936383 4.070611 9.705257 1.941836 39 H 5.285135 3.541966 4.966315 11.529377 2.717360 40 H 7.564620 6.049108 5.785935 15.040508 4.718577 41 H 7.581922 5.288366 5.856415 13.996074 4.713669 42 H 6.386366 3.225862 2.150125 12.831885 4.018100 43 H 3.353033 7.361698 8.692842 7.728325 5.838065 44 H 7.104409 2.100427 2.150102 11.873677 4.966249 45 H 4.102473 8.320211 9.925680 5.627657 7.129288 46 H 2.456165 5.747387 7.888946 5.644797 4.820542 47 H 5.842587 9.707861 11.458244 3.488540 8.913240 48 H 4.847532 7.635369 9.765434 3.488564 7.219179 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075134 0.000000 15 C 1.508258 2.909463 3.877588 2.488723 0.000000 16 C 3.150297 3.095337 1.391945 3.818638 4.482315 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677313 4.447543 5.913082 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838486 5.817752 20 C 4.743184 4.798095 2.435651 4.690819 6.173753 21 C 4.908803 2.534344 3.634421 6.131017 5.437115 22 C 3.915862 4.591318 6.199823 4.752886 2.436931 23 C 5.063109 5.076350 2.789100 5.180198 6.522415 24 C 4.944726 5.565188 7.049315 5.337738 3.586703 25 C 5.647763 3.482865 4.230570 6.577860 6.158293 26 C 6.169477 6.707352 8.342672 6.602216 4.727623 27 C 5.224438 5.801311 7.058299 5.391877 4.123073 28 C 7.360379 7.830125 9.444390 7.679136 5.974443 29 C 6.585159 7.066703 8.326636 6.662309 5.506886 30 C 7.541999 7.989989 9.440533 7.708100 6.303167 31 C 8.921024 9.314687 10.743309 9.019281 7.718509 32 H 1.092440 2.818190 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763594 1.088427 2.829344 4.234780 3.124237 35 H 2.166123 4.184944 3.545952 1.089664 2.747348 36 H 2.173305 4.243528 2.706234 1.091575 3.444016 37 H 2.164023 4.701772 4.015479 1.092057 2.717033 38 H 3.226266 2.421530 2.732429 3.781754 3.762082 39 H 3.769772 3.874664 2.128794 3.657340 4.961788 40 H 5.135175 5.076602 3.422168 5.610731 6.452108 41 H 5.629617 5.706792 3.420859 5.400958 7.035450 42 H 5.100017 2.872168 3.948731 6.410285 5.617553 43 H 4.949695 5.471051 7.202031 5.791724 3.495944 44 H 6.495765 4.466434 5.026143 7.293370 6.997884 45 H 6.352798 6.890021 8.610555 6.900609 4.854691 46 H 4.573727 5.193798 6.211198 4.641305 3.716935 47 H 8.298168 8.735693 10.428528 8.649599 6.869483 48 H 7.048107 7.490960 8.572894 6.996068 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828710 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770534 4.311567 6.817382 4.527904 4.993305 22 C 6.655316 7.304538 1.365202 8.002893 8.564828 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809535 1.474491 9.261414 9.175913 25 C 4.891864 4.334080 7.260531 5.559535 5.060136 26 C 9.121519 9.165385 2.508652 10.484643 10.527536 27 C 8.106979 7.588383 2.483274 9.410389 8.960092 28 C 10.315358 10.158976 3.777489 11.672006 11.535150 29 C 9.426487 8.755974 3.761400 10.713392 10.118203 30 C 10.455553 9.979248 4.268880 11.779443 11.353150 31 C 11.805011 11.200671 5.702461 13.114969 12.565610 32 H 2.729755 3.852398 4.308329 3.955254 4.813368 33 H 4.129990 4.489636 3.627318 5.458383 5.741183 34 H 2.885645 4.120913 4.780951 4.156783 5.109397 35 H 4.551905 3.852927 4.097885 5.573256 5.002613 36 H 3.361477 3.016063 5.347727 4.144473 3.856216 37 H 4.532272 4.639143 4.297096 5.493848 5.581735 38 H 4.018290 2.897637 4.945038 5.073156 4.216860 39 H 3.347142 1.082491 6.631358 3.863881 2.145306 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711076 4.810477 7.082726 4.396802 5.373104 43 H 7.574996 8.343804 2.209195 8.910953 9.590543 44 H 5.775763 4.881635 7.971029 6.339229 5.513381 45 H 9.244671 9.555653 2.738129 10.608532 10.890626 46 H 7.344164 6.628512 2.670668 8.604224 7.990004 47 H 11.246491 11.188684 4.651204 12.611128 12.563068 48 H 9.763953 8.836350 4.628265 10.997765 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880875 0.000000 23 C 5.064772 8.843788 0.000000 24 C 7.802339 2.535992 9.801303 0.000000 25 C 2.091251 7.685075 5.607201 7.944968 0.000000 26 C 8.860814 3.022856 11.099306 1.399540 9.080875 27 C 7.936831 3.768114 9.760557 1.398756 7.720685 28 C 9.888800 4.404175 12.203764 2.419884 9.895977 29 C 9.067247 4.948842 10.994794 2.420110 8.659452 30 C 9.985069 5.207663 12.159766 2.794542 9.706880 31 C 11.210662 6.617582 13.435051 4.228140 10.781485 32 H 4.949337 4.215001 4.827120 5.691298 6.038674 33 H 3.193501 3.840122 6.118094 4.646359 3.874323 34 H 2.645576 4.612655 5.095261 6.041800 4.138876 35 H 6.409979 4.863146 5.732613 4.903160 6.530399 36 H 6.161570 5.777405 4.325816 6.400532 6.584981 37 H 7.010148 4.625229 5.933979 5.362606 7.595334 38 H 3.695423 5.686332 5.117753 5.629171 3.157135 39 H 4.696110 7.296690 3.367186 7.442482 4.277547 40 H 5.036495 8.496853 2.160049 9.970521 6.306269 41 H 5.777082 9.441134 2.140363 9.854988 5.525634 42 H 1.080579 6.939720 5.169999 8.183500 3.150172 43 H 7.619132 1.079313 9.814895 2.940430 8.493804 44 H 3.135821 8.508933 6.193692 8.515227 1.080719 45 H 9.031163 2.725889 11.340423 2.160180 9.479214 46 H 7.315870 4.032308 8.856792 2.142823 6.987109 47 H 10.751085 5.063623 13.193134 3.402070 10.820740 48 H 9.376446 5.889392 11.147959 3.402579 8.736892 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452350 1.433598 32 H 6.806132 6.143110 8.073155 7.520613 8.388541 33 H 5.737213 4.932150 6.831408 6.168606 7.019992 34 H 7.075905 6.484025 8.289706 7.789243 8.607717 35 H 6.228315 4.705073 7.171089 5.889992 7.028774 36 H 7.682936 6.378104 8.743791 7.617253 8.718041 37 H 6.505421 5.570988 7.606661 6.820917 7.747047 38 H 6.959861 5.265363 7.809268 6.338703 7.541543 39 H 8.828301 7.042235 9.714178 8.117315 9.400670 40 H 11.134252 10.228523 12.370573 11.558877 12.568293 41 H 11.231733 9.510600 12.167554 10.591827 11.879289 42 H 9.171260 8.481546 10.279477 9.667366 10.508121 43 H 2.911879 4.308461 4.245221 5.306973 5.283363 44 H 9.651423 8.140506 10.355428 8.957786 10.039846 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339476 3.261683 0.000000 34 H 9.971804 2.607923 1.776995 0.000000 35 H 8.275529 3.056799 4.260245 4.741856 0.000000 36 H 10.002446 2.497681 4.720027 4.531783 1.773557 37 H 9.062109 2.474145 4.856487 4.875069 1.772128 38 H 8.709870 4.038314 2.607909 3.470405 3.481984 39 H 10.552856 4.316419 4.532600 4.583818 3.554031 40 H 13.930733 4.477546 6.132899 4.634446 6.440762 41 H 13.029238 5.793658 6.596469 6.109987 5.567811 42 H 11.780058 4.913395 3.572576 2.544426 6.844842 43 H 6.622370 5.148460 4.681884 5.396952 5.917523 44 H 11.016977 6.969712 4.771449 5.191000 7.127660 45 H 4.579730 6.834844 5.941213 7.096650 6.686523 46 H 4.594104 5.578122 4.441505 5.976132 3.856682 47 H 2.673829 8.949027 7.719941 9.129490 8.186912 48 H 2.673286 8.049717 6.655125 8.309839 6.110502 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816389 0.000000 39 H 3.172097 4.713900 2.411616 0.000000 40 H 4.945641 6.135927 6.050703 4.946158 0.000000 41 H 4.526600 6.290905 4.766491 2.496798 4.293170 42 H 6.431096 7.187106 4.525687 5.368878 4.686294 43 H 6.811407 5.584014 6.681907 8.357014 9.336768 44 H 7.267925 8.342359 3.680391 4.659992 7.120918 45 H 7.986528 6.708158 7.486727 9.330533 11.168742 46 H 5.554966 4.968886 4.350217 6.025469 9.475616 47 H 9.725708 8.515262 8.840228 10.770711 13.271310 48 H 7.866944 7.239293 6.419497 8.091019 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245799 0.000000 43 H 10.485731 7.604749 0.000000 44 H 5.789358 4.165970 9.320103 0.000000 45 H 11.665530 9.218110 2.251065 10.132402 0.000000 46 H 8.494185 7.927792 4.779869 7.380562 4.288990 47 H 13.217111 11.093194 4.694036 11.288020 2.451717 48 H 10.537383 10.067867 6.327535 8.914831 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714992063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3171 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3550. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3057 1661. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000833 -0.000003509 -0.000002344 2 9 0.000000524 -0.000002562 -0.000000491 3 9 -0.000000246 0.000001664 0.000000495 4 8 -0.000000422 0.000001723 0.000000807 5 7 0.000000216 -0.000001159 0.000003237 6 7 0.000000278 -0.000000381 -0.000001923 7 7 -0.000000077 0.000000433 0.000004447 8 7 -0.000000162 -0.000000956 0.000006330 9 7 -0.000000165 0.000002569 -0.000000916 10 6 -0.000000095 0.000000232 0.000000140 11 6 0.000000014 -0.000000421 -0.000001802 12 6 0.000000219 -0.000001433 0.000001722 13 6 -0.000000080 0.000000552 0.000000457 14 6 -0.000000138 0.000001242 -0.000003142 15 6 0.000000170 -0.000001251 -0.000001914 16 6 0.000000123 -0.000000770 -0.000000175 17 6 -0.000000446 0.000002284 0.000000753 18 6 0.000000288 -0.000001437 -0.000001902 19 6 0.000000262 -0.000000486 0.000000097 20 6 -0.000000462 0.000002746 0.000000750 21 6 0.000000343 -0.000001912 0.000004640 22 6 0.000000626 -0.000003145 -0.000002376 23 6 -0.000000459 0.000001275 0.000000376 24 6 0.000000098 -0.000000576 -0.000001733 25 6 -0.000000222 0.000000194 0.000006031 26 6 0.000000326 -0.000001655 -0.000002022 27 6 -0.000000199 0.000001235 -0.000001033 28 6 0.000000396 -0.000000753 -0.000002002 29 6 -0.000000279 0.000002094 -0.000000898 30 6 -0.000000038 0.000001045 -0.000001256 31 6 -0.000000897 0.000001695 -0.000000850 32 1 0.000000287 -0.000001431 -0.000002291 33 1 0.000000268 -0.000001631 0.000001637 34 1 0.000000557 -0.000002747 0.000001161 35 1 -0.000000371 0.000002311 -0.000002802 36 1 -0.000000247 0.000001785 -0.000003088 37 1 -0.000000030 0.000000808 -0.000004566 38 1 -0.000000392 0.000001741 0.000002109 39 1 -0.000000695 0.000003384 0.000000941 40 1 0.000000275 -0.000001569 -0.000000308 41 1 -0.000000825 0.000004081 0.000001079 42 1 0.000000552 -0.000003352 0.000004194 43 1 0.000000837 -0.000004296 -0.000002606 44 1 -0.000000433 0.000001437 0.000007045 45 1 0.000000644 -0.000002981 -0.000002673 46 1 -0.000000403 0.000002041 -0.000000772 47 1 0.000000320 -0.000001610 -0.000002235 48 1 -0.000000671 0.000003454 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000077 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= -1.68D-11 DEPred=-4.64D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00118 0.00206 0.00287 0.00331 0.00541 Eigenvalues --- 0.00647 0.01017 0.01283 0.01515 0.01603 Eigenvalues --- 0.01838 0.01848 0.02015 0.02105 0.02121 Eigenvalues --- 0.02172 0.02179 0.02194 0.02211 0.02217 Eigenvalues --- 0.02228 0.02236 0.02248 0.02259 0.02268 Eigenvalues --- 0.02283 0.02303 0.02313 0.02331 0.02509 Eigenvalues --- 0.02534 0.02708 0.02948 0.03896 0.04719 Eigenvalues --- 0.04930 0.05024 0.05484 0.05581 0.05685 Eigenvalues --- 0.05696 0.05879 0.06711 0.06867 0.07088 Eigenvalues --- 0.07672 0.08258 0.08508 0.09385 0.12565 Eigenvalues --- 0.14415 0.14764 0.15657 0.15967 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16049 0.16084 0.16096 0.16588 0.17547 Eigenvalues --- 0.17874 0.19172 0.20742 0.21898 0.22363 Eigenvalues --- 0.22694 0.22998 0.23501 0.23732 0.24107 Eigenvalues --- 0.24140 0.24505 0.24794 0.24844 0.25020 Eigenvalues --- 0.25080 0.25791 0.26057 0.26628 0.27121 Eigenvalues --- 0.28156 0.28598 0.29577 0.30649 0.31311 Eigenvalues --- 0.31975 0.32578 0.34082 0.34572 0.34706 Eigenvalues --- 0.34745 0.34794 0.35039 0.35127 0.35334 Eigenvalues --- 0.35504 0.35525 0.35552 0.35629 0.35684 Eigenvalues --- 0.35703 0.35753 0.35769 0.36012 0.36204 Eigenvalues --- 0.36596 0.40668 0.42273 0.42443 0.42838 Eigenvalues --- 0.43401 0.44736 0.45697 0.45854 0.46627 Eigenvalues --- 0.46872 0.47116 0.47698 0.47982 0.48097 Eigenvalues --- 0.48502 0.49182 0.49763 0.51050 0.52077 Eigenvalues --- 0.52690 0.54601 0.55408 0.56484 0.61444 Eigenvalues --- 0.63203 0.66430 1.29902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.01616666D-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: 0.50680 0.49320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 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D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 -0.00000 0.00000 0.01244 D103 0.00487 -0.00000 -0.00000 0.00000 0.00000 0.00487 D104 -3.12975 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 -0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 -0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13200 D112 -0.00615 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 -0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.000014 0.000004 NO Predicted change in Energy=-1.331689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737023 2.564749 2 9 0 -3.544783 -1.107370 1.738452 3 9 0 -7.011331 -1.099651 -1.401444 4 8 0 -0.866040 0.263503 -1.274677 5 7 0 -2.120281 2.042333 0.700342 6 7 0 1.542529 -1.025591 0.240073 7 7 0 -1.828676 2.733633 -0.426315 8 7 0 -3.467622 3.764074 0.718058 9 7 0 8.636047 0.981102 -1.648139 10 6 0 -1.556169 -0.220549 -0.145393 11 6 0 -0.890699 -1.571296 0.260473 12 6 0 -1.423972 0.804111 1.004498 13 6 0 -3.034903 -0.459608 -0.480263 14 6 0 -0.808294 -2.532547 -0.929241 15 6 0 0.475835 -1.395594 0.874115 16 6 0 -3.959173 -0.888799 0.467909 17 6 0 -3.520960 -0.258238 -1.770974 18 6 0 2.648816 -0.981786 1.064801 19 6 0 -5.295034 -1.111736 0.193870 20 6 0 -4.854961 -0.468485 -2.098813 21 6 0 -3.099400 2.671301 1.364275 22 6 0 2.405624 -1.334629 2.361001 23 6 0 -5.718567 -0.891597 -1.105093 24 6 0 3.945444 -0.568348 0.497396 25 6 0 -2.664462 3.753309 -0.371645 26 6 0 5.125030 -0.624087 1.248517 27 6 0 4.006337 -0.107655 -0.821911 28 6 0 6.332211 -0.226225 0.702655 29 6 0 5.208924 0.291836 -1.378938 30 6 0 6.379058 0.234963 -0.616909 31 6 0 7.627773 0.647598 -1.187565 32 1 0 -1.534381 -2.011836 1.025340 33 1 0 -0.367372 1.031253 1.152880 34 1 0 -1.840884 0.414383 1.931305 35 1 0 -0.152129 -2.126598 -1.698670 36 1 0 -1.796693 -2.698733 -1.361660 37 1 0 -0.410309 -3.496098 -0.604024 38 1 0 -1.061911 1.216711 -1.353994 39 1 0 -2.822815 0.065057 -2.532459 40 1 0 -5.975418 -1.444189 0.967220 41 1 0 -5.224012 -0.310142 -3.104713 42 1 0 -3.501655 2.306745 2.298587 43 1 0 3.091893 -1.375218 3.193049 44 1 0 -2.689613 4.510789 -1.142064 45 1 0 5.107746 -0.987334 2.269368 46 1 0 3.094598 -0.066032 -1.404033 47 1 0 7.240192 -0.273844 1.292371 48 1 0 5.246051 0.648960 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621137 4.258392 6.295940 0.000000 5 N 5.098833 3.609363 6.181581 2.939057 0.000000 6 N 2.557018 5.304015 8.710258 3.123689 4.800019 7 N 5.965135 4.731231 6.519575 2.783511 1.353620 8 N 7.173614 4.977762 6.380123 4.795125 2.186329 9 N 9.344851 12.814185 15.787047 9.536461 11.060749 10 C 3.868205 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842352 12 C 3.690249 2.947929 6.374280 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913773 14 C 3.907572 4.078736 6.383873 2.817899 5.030544 15 C 1.746421 4.122562 7.830926 3.028290 4.311538 16 C 5.224233 1.354168 3.585332 3.732544 3.468009 17 C 6.263103 3.610770 3.609324 2.750841 3.655398 18 C 2.534896 6.231392 9.970692 4.402058 5.658834 19 C 6.523387 2.334337 2.343256 4.864556 4.503745 20 C 7.400923 4.104795 2.352578 4.138417 4.649510 21 C 5.974312 3.823183 6.096924 4.213011 1.339807 22 C 1.715954 5.987199 10.143483 5.145480 5.886040 23 C 7.484981 3.585755 1.342516 4.990995 4.981486 24 C 3.981276 7.611456 11.132780 5.194478 6.606804 25 C 7.101039 5.371561 6.595982 4.028465 2.091107 26 C 4.702330 8.697083 12.431400 6.561039 7.739820 27 C 4.972724 8.035814 11.077406 4.907424 6.668969 28 C 6.075434 9.970171 13.536625 7.480942 8.751627 29 C 6.288948 9.396983 12.299243 6.075924 7.816962 30 C 6.760021 10.287478 13.479585 7.274952 8.788658 31 C 8.189623 11.681930 14.744558 8.502939 10.026666 32 H 2.768345 2.316960 6.059567 3.303624 4.109159 33 H 3.302312 3.874602 7.430176 2.594445 2.073587 34 H 3.426736 2.292639 6.335064 3.354312 2.059988 35 H 4.375198 4.935862 6.942018 2.530221 5.197005 36 H 4.777787 3.898583 5.454457 3.106207 5.180180 37 H 3.805495 4.584555 7.067697 3.846045 5.941346 38 H 5.231074 4.596654 6.384621 0.976351 2.453996 39 H 6.480284 4.487372 4.492150 2.334602 3.854112 40 H 6.918757 2.572204 2.608139 5.835071 5.204723 41 H 8.358690 5.187642 2.592095 4.761305 5.444790 42 H 5.873631 3.460028 6.132829 4.887692 2.128966 43 H 2.451549 6.799490 11.102272 6.189605 6.712674 44 H 8.037824 6.371216 7.086717 4.624116 3.132391 45 H 4.431610 8.669633 12.663313 7.057688 7.992815 46 H 4.903116 7.418961 10.158651 3.976428 6.005711 47 H 6.773649 10.826331 14.527371 8.519945 9.660933 48 H 7.111389 9.874382 12.421810 6.227051 8.113342 6 7 8 9 10 6 N 0.000000 7 N 5.093217 0.000000 8 N 6.947732 2.248898 0.000000 9 N 7.609873 10.680574 12.642889 0.000000 10 C 3.224687 2.979995 4.502935 10.372246 0.000000 11 C 2.493754 4.459136 5.942733 10.045717 1.559517 12 C 3.568233 2.435994 3.608314 10.405374 1.545851 13 C 4.668201 3.413896 4.411656 11.817388 1.534907 14 C 3.027305 5.387650 7.030864 10.102382 2.553247 15 C 1.294893 4.904326 6.495951 8.865637 2.559134 16 C 5.508117 4.296589 4.685448 12.907896 2.568487 17 C 5.502005 3.690966 4.730446 12.220633 2.550361 18 C 1.380567 6.006305 7.749466 6.860023 4.441390 19 C 6.838262 5.214128 5.233328 14.207322 3.858552 20 C 6.834371 4.712665 5.270106 13.576145 3.841790 21 C 6.039731 2.196551 1.321868 12.233239 3.608803 22 C 2.310579 6.499937 7.949280 7.762345 4.818608 23 C 7.385861 5.360437 5.483238 14.486437 4.323990 24 C 2.459530 6.715414 8.589070 5.385711 5.549945 25 C 6.396159 1.319570 1.353749 11.705387 4.131713 26 C 3.743324 7.901479 9.662867 4.826437 6.836976 27 C 2.835624 6.502061 8.556977 4.827242 5.604631 28 C 4.877912 8.754165 10.581090 3.505928 7.933836 29 C 4.218917 7.509839 9.577906 3.506099 6.895698 30 C 5.071038 8.581759 10.544851 2.591169 7.962264 31 C 6.470541 9.713674 11.681250 1.157571 9.283565 32 H 3.325162 4.971257 6.098605 10.933563 2.140047 33 H 2.951533 2.743604 4.155590 9.429199 2.160037 34 H 4.047379 3.307180 3.916462 11.086013 2.190177 35 H 2.800501 5.296371 7.178655 9.321609 2.831434 36 H 4.063909 5.512395 6.991788 11.066405 2.771020 37 H 3.260288 6.391627 7.987813 10.147515 3.500365 38 H 3.788413 1.936381 4.070615 9.705278 1.941835 39 H 5.285137 3.541957 4.966323 11.529383 2.717361 40 H 7.564621 6.049100 5.785941 15.040514 4.718576 41 H 7.581922 5.288355 5.856426 13.996077 4.713669 42 H 6.386372 3.225862 2.150125 12.831906 4.018106 43 H 3.353033 7.361688 8.692821 7.728324 5.838059 44 H 7.104424 2.100427 2.150102 11.873727 4.966247 45 H 4.102472 8.320231 9.925693 5.627656 7.129291 46 H 2.456167 5.747407 7.888962 5.644797 4.820548 47 H 5.842586 9.707892 11.458268 3.488539 8.913246 48 H 4.847534 7.635401 9.765462 3.488564 7.219188 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075133 0.000000 15 C 1.508258 2.909462 3.877588 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818635 4.482314 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677313 4.447546 5.913083 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838483 5.817752 20 C 4.743184 4.798096 2.435651 4.690817 6.173752 21 C 4.908805 2.534343 3.634429 6.131021 5.437113 22 C 3.915862 4.591309 6.199820 4.752890 2.436931 23 C 5.063108 5.076351 2.789100 5.180195 6.522415 24 C 4.944726 5.565198 7.049318 5.337733 3.586703 25 C 5.647762 3.482866 4.230567 6.577861 6.158294 26 C 6.169476 6.707363 8.342675 6.602210 4.727622 27 C 5.224439 5.801323 7.058304 5.391872 4.123074 28 C 7.360379 7.830140 9.444394 7.679128 5.974443 29 C 6.585160 7.066718 8.326642 6.662303 5.506887 30 C 7.541999 7.990005 9.440538 7.708093 6.303167 31 C 8.921024 9.314705 10.743315 9.019272 7.718508 32 H 1.092440 2.818188 2.632075 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124237 35 H 2.166123 4.184944 3.545949 1.089664 2.747350 36 H 2.173305 4.243529 2.706234 1.091575 3.444016 37 H 2.164023 4.701771 4.015480 1.092057 2.717032 38 H 3.226267 2.421531 2.732426 3.781755 3.762083 39 H 3.769773 3.874665 2.128794 3.657342 4.961788 40 H 5.135174 5.076603 3.422168 5.610727 6.452108 41 H 5.629617 5.706793 3.420859 5.400957 7.035449 42 H 5.100020 2.872167 3.948744 6.410290 5.617550 43 H 4.949696 5.471039 7.202026 5.791730 3.495944 44 H 6.495764 4.466435 5.026137 7.293370 6.997886 45 H 6.352796 6.890030 8.610557 6.900602 4.854689 46 H 4.573729 5.193809 6.211202 4.641303 3.716937 47 H 8.298167 8.735708 10.428533 8.649590 6.869482 48 H 7.048108 7.490977 8.572900 6.996063 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770543 4.311577 6.817383 4.527916 4.993318 22 C 6.655314 7.304535 1.365201 8.002891 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911165 7.809537 1.474491 9.261416 9.175914 25 C 4.891860 4.334077 7.260538 5.559530 5.060132 26 C 9.121522 9.165386 2.508652 10.484646 10.527537 27 C 8.106983 7.588386 2.483274 9.410393 8.960094 28 C 10.315363 10.158979 3.777489 11.672010 11.535152 29 C 9.426492 8.755978 3.761400 10.713397 10.118206 30 C 10.455559 9.979252 4.268880 11.779448 11.353152 31 C 11.805017 11.200676 5.702460 13.114974 12.565614 32 H 2.729754 3.852399 4.308329 3.955254 4.813369 33 H 4.129991 4.489636 3.627323 5.458384 5.741182 34 H 2.885647 4.120915 4.780954 4.156786 5.109399 35 H 4.551900 3.852923 4.097885 5.573251 5.002607 36 H 3.361473 3.016066 5.347726 4.144469 3.856217 37 H 4.532272 4.639144 4.297090 5.493847 5.581735 38 H 4.018288 2.897632 4.945043 5.073153 4.216855 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711093 4.810493 7.082723 4.396823 5.373124 43 H 7.574993 8.343800 2.209195 8.910950 9.590540 44 H 5.775756 4.881628 7.971038 6.339221 5.513372 45 H 9.244673 9.555653 2.738129 10.608534 10.890626 46 H 7.344168 6.628514 2.670668 8.604227 7.990005 47 H 11.246496 11.188687 4.651204 12.611132 12.563070 48 H 9.763959 8.836355 4.628265 10.997770 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880860 0.000000 23 C 5.064786 8.843786 0.000000 24 C 7.802348 2.535992 9.801304 0.000000 25 C 2.091251 7.685066 5.607197 7.944986 0.000000 26 C 8.860825 3.022856 11.099307 1.399540 9.080897 27 C 7.936845 3.768113 9.760559 1.398756 7.720708 28 C 9.888816 4.404175 12.203767 2.419884 9.896006 29 C 9.067266 4.948841 10.994797 2.420110 8.659482 30 C 9.985089 5.207663 12.159770 2.794542 9.706913 31 C 11.210687 6.617581 13.435055 4.228139 10.781524 32 H 4.949337 4.215002 4.827120 5.691297 6.038671 33 H 3.193497 3.840112 6.118095 4.646371 3.874324 34 H 2.645575 4.612647 5.095264 6.041808 4.138875 35 H 6.409982 4.863152 5.732608 4.903158 6.530399 36 H 6.161577 5.777408 4.325813 6.400528 6.584983 37 H 7.010151 4.625235 5.933978 5.362595 7.595334 38 H 3.695427 5.686327 5.117749 5.629181 3.157136 39 H 4.696120 7.296687 3.367186 7.442483 4.277545 40 H 5.036506 8.496852 2.160049 9.970523 6.306265 41 H 5.777096 9.441131 2.140363 9.854988 5.525631 42 H 1.080579 6.939701 5.170023 8.183504 3.150172 43 H 7.619110 1.079313 9.814892 2.940430 8.493789 44 H 3.135821 8.508926 6.193683 8.515248 1.080719 45 H 9.031171 2.725890 11.340423 2.160180 9.479233 46 H 7.315882 4.032308 8.856794 2.142824 6.987128 47 H 10.751103 5.063623 13.193137 3.402070 10.820770 48 H 9.376469 5.889392 11.147963 3.402579 8.736926 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143110 8.073153 7.520614 8.388541 33 H 5.737227 4.932164 6.831425 6.168624 7.020011 34 H 7.075915 6.484035 8.289719 7.789257 8.607731 35 H 6.228311 4.705069 7.171084 5.889987 7.028768 36 H 7.682930 6.378101 8.743785 7.617248 8.718035 37 H 6.505407 5.570977 7.606645 6.820903 7.747031 38 H 6.959873 5.265377 7.809283 6.338721 7.541561 39 H 8.828303 7.042238 9.714181 8.117319 9.400674 40 H 11.134255 10.228526 12.370576 11.558882 12.568297 41 H 11.231734 9.510601 12.167555 10.591829 11.879291 42 H 9.171266 8.481556 10.279488 9.667380 10.508135 43 H 2.911880 4.308460 4.245221 5.306972 5.283362 44 H 9.651449 8.140532 10.355462 8.957821 10.039884 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339497 3.261682 0.000000 34 H 9.971820 2.607922 1.776995 0.000000 35 H 8.275522 3.056800 4.260245 4.741856 0.000000 36 H 10.002439 2.497680 4.720028 4.531783 1.773557 37 H 9.062091 2.474146 4.856487 4.875069 1.772128 38 H 8.709890 4.038314 2.607911 3.470406 3.481984 39 H 10.552861 4.316420 4.532600 4.583820 3.554028 40 H 13.930738 4.477545 6.132900 4.634449 6.440756 41 H 13.029240 5.793659 6.596469 6.109989 5.567806 42 H 11.780076 4.913397 3.572570 2.544424 6.844847 43 H 6.622368 5.148461 4.681870 5.396940 5.917530 44 H 11.017021 6.969709 4.771451 5.191000 7.127660 45 H 4.579730 6.834842 5.941225 7.096658 6.686519 46 H 4.594104 5.578124 4.441517 5.976141 3.856680 47 H 2.673828 8.949025 7.719959 9.129503 8.186906 48 H 2.673286 8.049718 6.655143 8.309853 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983800 4.816389 0.000000 39 H 3.172103 4.713902 2.411611 0.000000 40 H 4.945635 6.135925 6.050700 4.946158 0.000000 41 H 4.526601 6.290906 4.766486 2.496798 4.293170 42 H 6.431106 7.187111 4.525691 5.368892 4.686315 43 H 6.811412 5.584023 6.681899 8.357009 9.336766 44 H 7.267926 8.342359 3.680392 4.659987 7.120910 45 H 7.986521 6.708144 7.486737 9.330534 11.168743 46 H 5.554966 4.968878 4.350230 6.025472 9.475619 47 H 9.725700 8.515244 8.840244 10.770714 13.271314 48 H 7.866940 7.239279 6.419516 8.091024 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245820 0.000000 43 H 10.485727 7.604722 0.000000 44 H 5.789348 4.165970 9.320090 0.000000 45 H 11.665529 9.218113 2.251067 10.132425 0.000000 46 H 8.494186 7.927801 4.779867 7.380584 4.288990 47 H 13.217112 11.093205 4.694036 11.288056 2.451717 48 H 10.537385 10.067884 6.327534 8.914870 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713392090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3547. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2583 206. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000846 -0.000003733 -0.000002567 2 9 0.000000505 -0.000002532 -0.000000520 3 9 -0.000000340 0.000001687 0.000000510 4 8 -0.000000504 0.000001609 0.000000665 5 7 0.000000100 -0.000001180 0.000003623 6 7 0.000000353 -0.000000204 -0.000001860 7 7 -0.000000044 0.000000552 0.000004364 8 7 -0.000000027 -0.000000941 0.000006185 9 7 -0.000000341 0.000002598 -0.000000871 10 6 0.000000036 0.000000128 0.000000267 11 6 0.000000043 -0.000000375 -0.000001735 12 6 0.000000210 -0.000001411 0.000001605 13 6 -0.000000010 0.000000563 0.000000240 14 6 -0.000000131 0.000001252 -0.000003119 15 6 0.000000096 -0.000001139 -0.000001754 16 6 0.000000050 -0.000000835 0.000000027 17 6 -0.000000398 0.000002252 0.000000752 18 6 0.000000198 -0.000001375 -0.000002030 19 6 0.000000186 -0.000000433 0.000000068 20 6 -0.000000584 0.000002697 0.000000779 21 6 0.000000352 -0.000002078 0.000004511 22 6 0.000000682 -0.000003237 -0.000002290 23 6 -0.000000267 0.000001333 0.000000348 24 6 0.000000116 -0.000000597 -0.000001800 25 6 -0.000000344 0.000000359 0.000006080 26 6 0.000000305 -0.000001610 -0.000002037 27 6 -0.000000253 0.000001114 -0.000000936 28 6 0.000000333 -0.000000766 -0.000001822 29 6 -0.000000363 0.000002077 -0.000000962 30 6 -0.000000171 0.000001031 -0.000001220 31 6 -0.000000454 0.000001795 -0.000001008 32 1 0.000000326 -0.000001490 -0.000002291 33 1 0.000000253 -0.000001619 0.000001649 34 1 0.000000544 -0.000002751 0.000001156 35 1 -0.000000364 0.000002306 -0.000002789 36 1 -0.000000272 0.000001813 -0.000003115 37 1 -0.000000058 0.000000791 -0.000004561 38 1 -0.000000364 0.000001794 0.000002129 39 1 -0.000000651 0.000003343 0.000000949 40 1 0.000000281 -0.000001532 -0.000000299 41 1 -0.000000818 0.000004074 0.000001092 42 1 0.000000537 -0.000003335 0.000004203 43 1 0.000000860 -0.000004361 -0.000002627 44 1 -0.000000403 0.000001444 0.000007047 45 1 0.000000645 -0.000002956 -0.000002657 46 1 -0.000000378 0.000001987 -0.000000795 47 1 0.000000334 -0.000001544 -0.000002225 48 1 -0.000000650 0.000003436 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007047 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000063 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= 1.46D-11 DEPred=-1.33D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00110 0.00235 0.00306 0.00387 0.00522 Eigenvalues --- 0.00609 0.01022 0.01271 0.01540 0.01583 Eigenvalues --- 0.01821 0.01842 0.02012 0.02115 0.02130 Eigenvalues --- 0.02172 0.02178 0.02202 0.02214 0.02217 Eigenvalues --- 0.02233 0.02239 0.02248 0.02260 0.02268 Eigenvalues --- 0.02293 0.02304 0.02313 0.02333 0.02502 Eigenvalues --- 0.02529 0.02805 0.02972 0.03898 0.04733 Eigenvalues --- 0.04932 0.05002 0.05488 0.05575 0.05682 Eigenvalues --- 0.05698 0.05886 0.06707 0.06794 0.07112 Eigenvalues --- 0.07668 0.08287 0.08501 0.09384 0.12494 Eigenvalues --- 0.14085 0.14975 0.15609 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16044 0.16078 0.16091 0.16608 0.17368 Eigenvalues --- 0.18013 0.19209 0.20437 0.21874 0.22343 Eigenvalues --- 0.22672 0.23073 0.23427 0.23740 0.24058 Eigenvalues --- 0.24149 0.24564 0.24807 0.24848 0.25013 Eigenvalues --- 0.25087 0.25797 0.25993 0.26582 0.27279 Eigenvalues --- 0.28308 0.28590 0.29542 0.30610 0.31422 Eigenvalues --- 0.31883 0.32551 0.33762 0.34569 0.34708 Eigenvalues --- 0.34760 0.34788 0.35009 0.35138 0.35354 Eigenvalues --- 0.35480 0.35515 0.35548 0.35628 0.35670 Eigenvalues --- 0.35697 0.35737 0.35777 0.35992 0.36202 Eigenvalues --- 0.36466 0.40617 0.42202 0.42719 0.42813 Eigenvalues --- 0.43418 0.44621 0.45371 0.46080 0.46526 Eigenvalues --- 0.46927 0.47126 0.47681 0.47916 0.48131 Eigenvalues --- 0.48672 0.48995 0.49670 0.51080 0.52076 Eigenvalues --- 0.52930 0.54746 0.55426 0.56500 0.61277 Eigenvalues --- 0.63330 0.66237 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.26235482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65123 0.34877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 -0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 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D115 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.971532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750013 -1.737069 2.564743 2 9 0 -3.544781 -1.107354 1.738461 3 9 0 -7.011336 -1.099633 -1.401426 4 8 0 -0.866039 0.263486 -1.274683 5 7 0 -2.120263 2.042334 0.700329 6 7 0 1.542524 -1.025594 0.240077 7 7 0 -1.828645 2.733632 -0.426326 8 7 0 -3.467608 3.764073 0.718023 9 7 0 8.636028 0.981154 -1.648127 10 6 0 -1.556166 -0.220556 -0.145393 11 6 0 -0.890703 -1.571304 0.260477 12 6 0 -1.423962 0.804110 1.004492 13 6 0 -3.034902 -0.459609 -0.480258 14 6 0 -0.808302 -2.532559 -0.929234 15 6 0 0.475832 -1.395608 0.874118 16 6 0 -3.959173 -0.888789 0.467918 17 6 0 -3.520961 -0.258244 -1.770970 18 6 0 2.648814 -0.981802 1.064802 19 6 0 -5.295035 -1.111719 0.193884 20 6 0 -4.854964 -0.468485 -2.098804 21 6 0 -3.099392 2.671302 1.364247 22 6 0 2.405628 -1.334669 2.360996 23 6 0 -5.718570 -0.891585 -1.105080 24 6 0 3.945439 -0.568351 0.497399 25 6 0 -2.664433 3.753306 -0.371670 26 6 0 5.125028 -0.624100 1.248513 27 6 0 4.006325 -0.107633 -0.821900 28 6 0 6.332206 -0.226225 0.702653 29 6 0 5.208908 0.291873 -1.378925 30 6 0 6.379046 0.234988 -0.616902 31 6 0 7.627756 0.647638 -1.187556 32 1 0 -1.534388 -2.011839 1.025346 33 1 0 -0.367360 1.031247 1.152871 34 1 0 -1.840873 0.414389 1.931301 35 1 0 -0.152134 -2.126617 -1.698663 36 1 0 -1.796702 -2.698741 -1.361653 37 1 0 -0.410324 -3.496112 -0.604012 38 1 0 -1.061898 1.216696 -1.354000 39 1 0 -2.822815 0.065042 -2.532458 40 1 0 -5.975420 -1.444163 0.967237 41 1 0 -5.224017 -0.310147 -3.104704 42 1 0 -3.501659 2.306747 2.298555 43 1 0 3.091900 -1.375273 3.193040 44 1 0 -2.689575 4.510785 -1.142090 45 1 0 5.107750 -0.987366 2.269358 46 1 0 3.094583 -0.066001 -1.404016 47 1 0 7.240190 -0.273852 1.292364 48 1 0 5.246029 0.649016 -2.401571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418658 0.000000 3 F 8.739300 4.677174 0.000000 4 O 4.621151 4.258392 6.295938 0.000000 5 N 5.098864 3.609363 6.181580 2.939056 0.000000 6 N 2.557018 5.304010 8.710255 3.123684 4.800002 7 N 5.965160 4.731237 6.519589 2.783512 1.353620 8 N 7.173650 4.977756 6.380103 4.795117 2.186329 9 N 9.344851 12.814171 15.787038 9.536446 11.060703 10 C 3.868219 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690276 2.947928 6.374279 2.407943 1.452773 13 C 5.022900 2.366911 4.131611 2.420319 2.913772 14 C 3.907560 4.078740 6.383877 2.817896 5.030543 15 C 1.746420 4.122562 7.830926 3.028293 4.311538 16 C 5.224241 1.354168 3.585332 3.732543 3.468008 17 C 6.263110 3.610770 3.609324 2.750838 3.655397 18 C 2.534896 6.231388 9.970691 4.402059 5.658828 19 C 6.523393 2.334337 2.343256 4.864554 4.503744 20 C 7.400929 4.104795 2.352579 4.138415 4.649510 21 C 5.974349 3.823173 6.096901 4.213003 1.339807 22 C 1.715954 5.987202 10.143484 5.145490 5.886056 23 C 7.484986 3.585755 1.342516 4.990993 4.981485 24 C 3.981276 7.611449 11.132777 5.194473 6.606784 25 C 7.101069 5.371563 6.595983 4.028461 2.091107 26 C 4.702331 8.697079 12.431398 6.561038 7.739808 27 C 4.972723 8.035801 11.077399 4.907410 6.668929 28 C 6.075435 9.970164 13.536622 7.480937 8.751606 29 C 6.288947 9.396968 12.299234 6.075908 7.816915 30 C 6.760021 10.287466 13.479578 7.274940 8.788621 31 C 8.189623 11.681916 14.744549 8.502924 10.026623 32 H 2.768344 2.316961 6.059564 3.303623 4.109161 33 H 3.302344 3.874602 7.430176 2.594447 2.073587 34 H 3.426764 2.292638 6.335063 3.354312 2.059989 35 H 4.375185 4.935867 6.942025 2.530220 5.197003 36 H 4.777777 3.898590 5.454461 3.106201 5.180178 37 H 3.805473 4.584558 7.067698 3.846044 5.941345 38 H 5.231090 4.596655 6.384626 0.976351 2.453993 39 H 6.480291 4.487371 4.492150 2.334599 3.854111 40 H 6.918763 2.572204 2.608139 5.835070 5.204722 41 H 8.358694 5.187642 2.592095 4.761302 5.444789 42 H 5.873672 3.460008 6.132791 4.887682 2.128966 43 H 2.451548 6.799494 11.102274 6.189618 6.712696 44 H 8.037851 6.371220 7.086725 4.624111 3.132391 45 H 4.431611 8.669634 12.663314 7.057692 7.992816 46 H 4.903114 7.418944 10.158642 3.976408 6.005661 47 H 6.773650 10.826325 14.527368 8.519942 9.660916 48 H 7.111387 9.874363 12.421798 6.227029 8.113284 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947716 2.248898 0.000000 9 N 7.609872 10.680513 12.642836 0.000000 10 C 3.224679 2.979999 4.502928 10.372229 0.000000 11 C 2.493754 4.459137 5.942729 10.045717 1.559517 12 C 3.568219 2.435993 3.608315 10.405341 1.545851 13 C 4.668196 3.413906 4.411644 11.817374 1.534907 14 C 3.027312 5.387651 7.030856 10.102394 2.553246 15 C 1.294894 4.904324 6.495952 8.865637 2.559135 16 C 5.508112 4.296598 4.685436 12.907883 2.568488 17 C 5.502001 3.690979 4.730430 12.220621 2.550360 18 C 1.380567 6.006292 7.749464 6.860023 4.441388 19 C 6.838258 5.214139 5.233312 14.207310 3.858552 20 C 6.834368 4.712679 5.270087 13.576135 3.841790 21 C 6.039717 2.196551 1.321868 12.233196 3.608795 22 C 2.310579 6.499946 7.949304 7.762345 4.818615 23 C 7.385858 5.360450 5.483219 14.486426 4.323989 24 C 2.459529 6.715386 8.589053 5.385711 5.549937 25 C 6.396140 1.319570 1.353749 11.705323 4.131711 26 C 3.743324 7.901457 9.662861 4.826437 6.836972 27 C 2.835623 6.502010 8.556935 4.827242 5.604616 28 C 4.877912 8.754132 10.581071 3.505928 7.933829 29 C 4.218916 7.509779 9.577854 3.506099 6.895681 30 C 5.071038 8.581709 10.544812 2.591169 7.962250 31 C 6.470540 9.713617 11.681203 1.157572 9.283550 32 H 3.325164 4.971261 6.098602 10.933564 2.140047 33 H 2.951516 2.743598 4.155595 9.429162 2.160037 34 H 4.047366 3.307180 3.916464 11.085982 2.190176 35 H 2.800505 5.296372 7.178647 9.321619 2.831435 36 H 4.063913 5.512398 6.991777 11.066415 2.771019 37 H 3.260301 6.391628 7.987806 10.147540 3.500365 38 H 3.788399 1.936382 4.070608 9.705244 1.941836 39 H 5.285133 3.541968 4.966308 11.529371 2.717360 40 H 7.564618 6.049110 5.785927 15.040503 4.718577 41 H 7.581919 5.288369 5.856405 13.996068 4.713669 42 H 6.386362 3.225862 2.150125 12.831872 4.018095 43 H 3.353033 7.361703 8.692855 7.728325 5.838067 44 H 7.104402 2.100426 2.150102 11.873653 4.966246 45 H 4.102472 8.320223 9.925703 5.627656 7.129292 46 H 2.456165 5.747347 7.888908 5.644798 4.820528 47 H 5.842586 9.707863 11.458256 3.488538 8.913241 48 H 4.847532 7.635328 9.765394 3.488565 7.219166 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905342 3.075134 0.000000 15 C 1.508258 2.909463 3.877588 2.488721 0.000000 16 C 3.150296 3.095338 1.391945 3.818639 4.482314 17 C 3.573396 3.637195 1.393821 3.638619 4.925895 18 C 3.677313 4.447541 5.913081 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838487 5.817751 20 C 4.743182 4.798095 2.435651 4.690818 6.173752 21 C 4.908800 2.534344 3.634414 6.131013 5.437115 22 C 3.915862 4.591322 6.199824 4.752883 2.436930 23 C 5.063108 5.076351 2.789100 5.180198 6.522414 24 C 4.944726 5.565182 7.049312 5.337738 3.586703 25 C 5.647760 3.482865 4.230566 6.577857 6.158293 26 C 6.169476 6.707354 8.342672 6.602212 4.727623 27 C 5.224438 5.801292 7.058291 5.391884 4.123073 28 C 7.360379 7.830124 9.444388 7.679134 5.974443 29 C 6.585159 7.066684 8.326628 6.662316 5.506886 30 C 7.541998 7.989978 9.440527 7.708102 6.303167 31 C 8.921023 9.314674 10.743302 9.019283 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107984 33 H 2.800629 1.090878 3.464902 4.150940 2.584241 34 H 2.763594 1.088427 2.829345 4.234781 3.124236 35 H 2.166123 4.184944 3.545953 1.089664 2.747347 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717031 38 H 3.226266 2.421529 2.732429 3.781753 3.762082 39 H 3.769771 3.874665 2.128794 3.657339 4.961788 40 H 5.135175 5.076603 3.422168 5.610732 6.452108 41 H 5.629615 5.706792 3.420859 5.400956 7.035448 42 H 5.100013 2.872167 3.948720 6.410279 5.617553 43 H 4.949695 5.471057 7.202032 5.791721 3.495944 44 H 6.495763 4.466434 5.026140 7.293366 6.997884 45 H 6.352797 6.890031 8.610558 6.900600 4.854690 46 H 4.573727 5.193770 6.211187 4.641319 3.716935 47 H 8.298168 8.735696 10.428528 8.649594 6.869483 48 H 7.048106 7.490934 8.572882 6.996079 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828708 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770527 4.311559 6.817383 4.527896 4.993297 22 C 6.655317 7.304539 1.365201 8.002893 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809532 1.474491 9.261411 9.175911 25 C 4.891861 4.334076 7.260530 5.559531 5.060132 26 C 9.121519 9.165384 2.508652 10.484643 10.527535 27 C 8.106972 7.588376 2.483274 9.410383 8.960086 28 C 10.315357 10.158973 3.777489 11.672005 11.535148 29 C 9.426479 8.755966 3.761400 10.713385 10.118196 30 C 10.455548 9.979243 4.268880 11.779438 11.353144 31 C 11.805005 11.200665 5.702460 13.114963 12.565604 32 H 2.729753 3.852395 4.308330 3.955252 4.813365 33 H 4.129991 4.489636 3.627317 5.458383 5.741183 34 H 2.885646 4.120915 4.780948 4.156785 5.109398 35 H 4.551906 3.852926 4.097883 5.573257 5.002612 36 H 3.361479 3.016062 5.347726 4.144475 3.856216 37 H 4.532273 4.639142 4.297094 5.493849 5.581734 38 H 4.018290 2.897637 4.945036 5.073156 4.216861 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711064 4.810466 7.082727 4.396788 5.373091 43 H 7.574998 8.343805 2.209195 8.910953 9.590544 44 H 5.775760 4.881632 7.971027 6.339227 5.513378 45 H 9.244674 9.555654 2.738130 10.608535 10.890627 46 H 7.344154 6.628502 2.670667 8.604215 7.989995 47 H 11.246492 11.188683 4.651205 12.611128 12.563067 48 H 9.763942 8.836339 4.628264 10.997755 10.167130 21 22 23 24 25 21 C 0.000000 22 C 6.880884 0.000000 23 C 5.064764 8.843788 0.000000 24 C 7.802335 2.535992 9.801300 0.000000 25 C 2.091251 7.685081 5.607197 7.944961 0.000000 26 C 8.860822 3.022857 11.099305 1.399540 9.080880 27 C 7.936809 3.768113 9.760551 1.398756 7.720659 28 C 9.888803 4.404176 12.203762 2.419884 9.895977 29 C 9.067223 4.948841 10.994787 2.420110 8.659422 30 C 9.985057 5.207663 12.159761 2.794542 9.706864 31 C 11.210648 6.617582 13.435045 4.228139 10.781466 32 H 4.949334 4.215002 4.827118 5.691299 6.038671 33 H 3.193503 3.840128 6.118094 4.646352 3.874323 34 H 2.645577 4.612658 5.095263 6.041793 4.138876 35 H 6.409975 4.863143 5.732614 4.903160 6.530395 36 H 6.161566 5.777402 4.325817 6.400532 6.584978 37 H 7.010144 4.625223 5.933979 5.362607 7.595331 38 H 3.695420 5.686335 5.117754 5.629165 3.157132 39 H 4.696104 7.296691 3.367186 7.442479 4.277544 40 H 5.036487 8.496854 2.160048 9.970519 6.306266 41 H 5.777074 9.441133 2.140363 9.854985 5.525631 42 H 1.080579 6.939730 5.169986 8.183497 3.150171 43 H 7.619144 1.079313 9.814896 2.940430 8.493812 44 H 3.135821 8.508938 6.193689 8.515219 1.080719 45 H 9.031183 2.725891 11.340424 2.160180 9.479232 46 H 7.315835 4.032306 8.856784 2.142823 6.987068 47 H 10.751095 5.063625 13.193134 3.402070 10.820747 48 H 9.376411 5.889391 11.147950 3.402579 8.736849 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143110 8.073156 7.520614 8.388542 33 H 5.737216 4.932128 6.831406 6.168584 7.019980 34 H 7.075906 6.484007 8.289704 7.789225 8.607706 35 H 6.228310 4.705080 7.171086 5.889999 7.028776 36 H 7.682932 6.378110 8.743789 7.617259 8.718043 37 H 6.505415 5.571000 7.606658 6.820929 7.747052 38 H 6.959861 5.265346 7.809266 6.338685 7.541533 39 H 8.828300 7.042228 9.714175 8.117307 9.400664 40 H 11.134252 10.228517 12.370572 11.558871 12.568289 41 H 11.231732 9.510595 12.167551 10.591820 11.879284 42 H 9.171270 8.481526 10.279482 9.667345 10.508111 43 H 2.911881 4.308459 4.245223 5.306973 5.283363 44 H 9.651427 8.140478 10.355427 8.957753 10.039827 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339462 3.261685 0.000000 34 H 9.971791 2.607925 1.776995 0.000000 35 H 8.275530 3.056800 4.260243 4.741856 0.000000 36 H 10.002448 2.497680 4.720027 4.531785 1.773557 37 H 9.062114 2.474145 4.856487 4.875069 1.772128 38 H 8.709858 4.038313 2.607907 3.470404 3.481983 39 H 10.552849 4.316416 4.532600 4.583819 3.554029 40 H 13.930728 4.477545 6.132900 4.634449 6.440764 41 H 13.029231 5.793654 6.596469 6.109988 5.567811 42 H 11.780046 4.913390 3.572580 2.544426 6.844837 43 H 6.622369 5.148461 4.681891 5.396956 5.917519 44 H 11.016954 6.969710 4.771448 5.191000 7.127656 45 H 4.579729 6.834845 5.941226 7.096659 6.686513 46 H 4.594104 5.578123 4.441472 5.976106 3.856698 47 H 2.673828 8.949028 7.719945 9.129492 8.186906 48 H 2.673286 8.049718 6.655095 8.309815 6.110514 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816388 0.000000 39 H 3.172095 4.713898 2.411617 0.000000 40 H 4.945643 6.135928 6.050703 4.946158 0.000000 41 H 4.526599 6.290904 4.766492 2.496798 4.293169 42 H 6.431089 7.187101 4.525683 5.368869 4.686281 43 H 6.811404 5.584007 6.681910 8.357015 9.336769 44 H 7.267922 8.342356 3.680388 4.659989 7.120916 45 H 7.986520 6.708144 7.486734 9.330534 11.168745 46 H 5.554978 4.968907 4.350190 6.025459 9.475607 47 H 9.725703 8.515254 8.840229 10.770710 13.271311 48 H 7.866954 7.239311 6.419472 8.091008 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245787 0.000000 43 H 10.485731 7.604761 0.000000 44 H 5.789355 4.165970 9.320111 0.000000 45 H 11.665529 9.218132 2.251069 10.132419 0.000000 46 H 8.494177 7.927760 4.779866 7.380518 4.288990 47 H 13.217109 11.093206 4.694039 11.288026 2.451717 48 H 10.537374 10.067835 6.327534 8.914783 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719891540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2490 1006. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000612 -0.000003363 -0.000002505 2 9 0.000000508 -0.000002553 -0.000000407 3 9 -0.000000357 0.000001662 0.000000457 4 8 -0.000000245 0.000001755 0.000000687 5 7 0.000000049 -0.000001034 0.000003593 6 7 -0.000000032 -0.000000404 -0.000001593 7 7 -0.000000268 0.000000468 0.000004148 8 7 0.000000302 -0.000001303 0.000006262 9 7 -0.000000486 0.000002461 -0.000000850 10 6 0.000000019 0.000000037 0.000000248 11 6 0.000000170 -0.000000367 -0.000001821 12 6 0.000000314 -0.000001578 0.000001562 13 6 -0.000000188 0.000000549 0.000000244 14 6 -0.000000176 0.000001177 -0.000003205 15 6 0.000000419 -0.000001307 -0.000001960 16 6 0.000000174 -0.000000810 -0.000000015 17 6 -0.000000516 0.000002343 0.000000670 18 6 0.000000323 -0.000001464 -0.000001966 19 6 0.000000005 -0.000000496 -0.000000059 20 6 -0.000000583 0.000002700 0.000000792 21 6 0.000000199 -0.000001889 0.000004691 22 6 0.000000675 -0.000003155 -0.000002296 23 6 -0.000000174 0.000001319 0.000000436 24 6 0.000000192 -0.000000554 -0.000001666 25 6 -0.000000263 0.000000487 0.000006061 26 6 0.000000472 -0.000001499 -0.000002138 27 6 -0.000000177 0.000001298 -0.000001286 28 6 0.000000063 -0.000000745 -0.000001999 29 6 -0.000000246 0.000001934 -0.000000718 30 6 -0.000000081 0.000001047 -0.000001352 31 6 -0.000000508 0.000001825 -0.000000910 32 1 0.000000371 -0.000001497 -0.000002198 33 1 0.000000288 -0.000001611 0.000001642 34 1 0.000000460 -0.000002771 0.000001207 35 1 -0.000000398 0.000002308 -0.000002735 36 1 -0.000000279 0.000001777 -0.000003125 37 1 -0.000000055 0.000000791 -0.000004600 38 1 -0.000000396 0.000001832 0.000002053 39 1 -0.000000672 0.000003393 0.000000989 40 1 0.000000338 -0.000001579 -0.000000258 41 1 -0.000000817 0.000004090 0.000001089 42 1 0.000000559 -0.000003257 0.000004245 43 1 0.000000944 -0.000004289 -0.000002573 44 1 -0.000000462 0.000001452 0.000007052 45 1 0.000000620 -0.000002978 -0.000002521 46 1 -0.000000365 0.000001969 -0.000000810 47 1 0.000000346 -0.000001565 -0.000002142 48 1 -0.000000679 0.000003393 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007052 RMS 0.000001918 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 0.000000115 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= -3.55D-11 DEPred=-1.97D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00064 0.00192 0.00327 0.00378 0.00527 Eigenvalues --- 0.00666 0.01019 0.01301 0.01526 0.01588 Eigenvalues --- 0.01841 0.01936 0.02014 0.02111 0.02122 Eigenvalues --- 0.02172 0.02180 0.02196 0.02213 0.02219 Eigenvalues --- 0.02233 0.02237 0.02245 0.02255 0.02268 Eigenvalues --- 0.02284 0.02304 0.02315 0.02333 0.02512 Eigenvalues --- 0.02536 0.02746 0.02961 0.03913 0.04832 Eigenvalues --- 0.04964 0.05029 0.05510 0.05592 0.05683 Eigenvalues --- 0.05736 0.05898 0.06725 0.06838 0.07154 Eigenvalues --- 0.07853 0.08240 0.08593 0.09404 0.12669 Eigenvalues --- 0.14780 0.15060 0.15637 0.15967 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16044 0.16085 0.16097 0.16643 0.17287 Eigenvalues --- 0.18134 0.19087 0.20329 0.21949 0.22423 Eigenvalues --- 0.22762 0.23249 0.23649 0.24056 0.24256 Eigenvalues --- 0.24530 0.24630 0.24795 0.24873 0.25018 Eigenvalues --- 0.25052 0.25789 0.26096 0.26511 0.27310 Eigenvalues --- 0.28497 0.28685 0.29647 0.30866 0.31912 Eigenvalues --- 0.32296 0.32541 0.33972 0.34570 0.34710 Eigenvalues --- 0.34780 0.34803 0.35007 0.35227 0.35380 Eigenvalues --- 0.35509 0.35519 0.35551 0.35629 0.35683 Eigenvalues --- 0.35706 0.35750 0.35789 0.35992 0.36241 Eigenvalues --- 0.36478 0.40677 0.42296 0.42799 0.42999 Eigenvalues --- 0.43425 0.44784 0.45460 0.46239 0.46611 Eigenvalues --- 0.47046 0.47136 0.47672 0.47963 0.48130 Eigenvalues --- 0.48806 0.49464 0.49692 0.51222 0.52334 Eigenvalues --- 0.53032 0.55042 0.55614 0.56517 0.61347 Eigenvalues --- 0.63484 0.66565 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.63654073D-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: 0.16118 0.83882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 -0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 -0.00000 0.00000 0.00000 3.13759 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.116246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737106 2.564726 2 9 0 -3.544777 -1.107357 1.738462 3 9 0 -7.011347 -1.099606 -1.401409 4 8 0 -0.866043 0.263482 -1.274691 5 7 0 -2.120250 2.042328 0.700333 6 7 0 1.542522 -1.025598 0.240070 7 7 0 -1.828630 2.733631 -0.426319 8 7 0 -3.467587 3.764073 0.718037 9 7 0 8.636021 0.981181 -1.648116 10 6 0 -1.556166 -0.220561 -0.145399 11 6 0 -0.890705 -1.571313 0.260464 12 6 0 -1.423953 0.804100 1.004489 13 6 0 -3.034904 -0.459608 -0.480258 14 6 0 -0.808305 -2.532561 -0.929253 15 6 0 0.475830 -1.395624 0.874106 16 6 0 -3.959173 -0.888785 0.467922 17 6 0 -3.520968 -0.258237 -1.770967 18 6 0 2.648811 -0.981814 1.064796 19 6 0 -5.295038 -1.111707 0.193893 20 6 0 -4.854973 -0.468469 -2.098796 21 6 0 -3.099376 2.671297 1.364255 22 6 0 2.405625 -1.334701 2.360985 23 6 0 -5.718577 -0.891568 -1.105069 24 6 0 3.945435 -0.568353 0.497399 25 6 0 -2.664414 3.753308 -0.371657 26 6 0 5.125012 -0.624032 1.248538 27 6 0 4.006333 -0.107697 -0.821921 28 6 0 6.332189 -0.226149 0.702681 29 6 0 5.208915 0.291816 -1.378943 30 6 0 6.379041 0.235001 -0.616896 31 6 0 7.627750 0.647658 -1.187547 32 1 0 -1.534390 -2.011852 1.025329 33 1 0 -0.367350 1.031232 1.152866 34 1 0 -1.840863 0.414377 1.931298 35 1 0 -0.152133 -2.126617 -1.698678 36 1 0 -1.796705 -2.698736 -1.361676 37 1 0 -0.410332 -3.496118 -0.604037 38 1 0 -1.061896 1.216693 -1.354002 39 1 0 -2.822824 0.065048 -2.532457 40 1 0 -5.975422 -1.444149 0.967247 41 1 0 -5.224030 -0.310126 -3.104694 42 1 0 -3.501644 2.306739 2.298562 43 1 0 3.091897 -1.375319 3.193028 44 1 0 -2.689553 4.510791 -1.142073 45 1 0 5.107726 -0.987243 2.269402 46 1 0 3.094601 -0.066117 -1.404055 47 1 0 7.240163 -0.273720 1.292411 48 1 0 5.246045 0.648910 -2.401606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739297 4.677174 0.000000 4 O 4.621159 4.258392 6.295937 0.000000 5 N 5.098871 3.609363 6.181577 2.939056 0.000000 6 N 2.557018 5.304005 8.710258 3.123686 4.799991 7 N 5.965168 4.731239 6.519590 2.783513 1.353620 8 N 7.173658 4.977755 6.380098 4.795116 2.186329 9 N 9.344853 12.814162 15.787041 9.536444 11.060679 10 C 3.868222 2.879221 5.666505 1.409208 2.480750 11 C 2.833560 3.073082 6.359762 2.392442 3.842351 12 C 3.690283 2.947928 6.374277 2.407944 1.452773 13 C 5.022899 2.366911 4.131611 2.420318 2.913772 14 C 3.907555 4.078748 6.383887 2.817892 5.030543 15 C 1.746420 4.122559 7.830927 3.028297 4.311536 16 C 5.224238 1.354168 3.585332 3.732543 3.468007 17 C 6.263110 3.610770 3.609324 2.750837 3.655397 18 C 2.534896 6.231381 9.970691 4.402063 5.658817 19 C 6.523389 2.334337 2.343256 4.864554 4.503742 20 C 7.400928 4.104795 2.352579 4.138414 4.649509 21 C 5.974356 3.823171 6.096894 4.213002 1.339807 22 C 1.715954 5.987195 10.143482 5.145497 5.886054 23 C 7.484983 3.585755 1.342516 4.990992 4.981483 24 C 3.981276 7.611441 11.132779 5.194475 6.606768 25 C 7.101077 5.371564 6.595983 4.028461 2.091107 26 C 4.702331 8.697061 12.431396 6.561029 7.739757 27 C 4.972724 8.035803 11.077407 4.907425 6.668949 28 C 6.075435 9.970147 13.536620 7.480928 8.751556 29 C 6.288949 9.396969 12.299242 6.075918 7.816927 30 C 6.760022 10.287458 13.479581 7.274939 8.788599 31 C 8.189624 11.681907 14.744552 8.502923 10.026600 32 H 2.768342 2.316964 6.059563 3.303623 4.109164 33 H 3.302354 3.874600 7.430174 2.594449 2.073587 34 H 3.426769 2.292636 6.335059 3.354312 2.059989 35 H 4.375180 4.935875 6.942040 2.530218 5.197003 36 H 4.777774 3.898602 5.454474 3.106192 5.180178 37 H 3.805466 4.584563 7.067705 3.846042 5.941345 38 H 5.231097 4.596655 6.384626 0.976351 2.453992 39 H 6.480292 4.487371 4.492150 2.334597 3.854112 40 H 6.918758 2.572204 2.608138 5.835070 5.204720 41 H 8.358694 5.187642 2.592095 4.761301 5.444788 42 H 5.873679 3.460003 6.132780 4.887681 2.128966 43 H 2.451547 6.799486 11.102271 6.189626 6.712699 44 H 8.037859 6.371222 7.086728 4.624112 3.132392 45 H 4.431613 8.669610 12.663309 7.057678 7.992742 46 H 4.903114 7.418957 10.158655 3.976439 6.005719 47 H 6.773651 10.826303 14.527363 8.519928 9.660847 48 H 7.111389 9.874370 12.421810 6.227047 8.113319 6 7 8 9 10 6 N 0.000000 7 N 5.093186 0.000000 8 N 6.947704 2.248898 0.000000 9 N 7.609871 10.680487 12.642804 0.000000 10 C 3.224676 2.980001 4.502928 10.372223 0.000000 11 C 2.493755 4.459138 5.942729 10.045716 1.559516 12 C 3.568207 2.435993 3.608315 10.405323 1.545851 13 C 4.668195 3.413910 4.411644 11.817371 1.534907 14 C 3.027316 5.387651 7.030857 10.102398 2.553246 15 C 1.294894 4.904323 6.495950 8.865637 2.559135 16 C 5.508111 4.296601 4.685435 12.907878 2.568488 17 C 5.502003 3.690983 4.730430 12.220623 2.550360 18 C 1.380567 6.006283 7.749452 6.860024 4.441386 19 C 6.838258 5.214141 5.233309 14.207307 3.858552 20 C 6.834371 4.712682 5.270085 13.576138 3.841790 21 C 6.039705 2.196551 1.321868 12.233168 3.608794 22 C 2.310578 6.499947 7.949301 7.762347 4.818616 23 C 7.385860 5.360452 5.483216 14.486428 4.323989 24 C 2.459529 6.715369 8.589034 5.385711 5.549934 25 C 6.396129 1.319570 1.353749 11.705292 4.131712 26 C 3.743328 7.901404 9.662798 4.826437 6.836958 27 C 2.835619 6.502033 8.556959 4.827242 5.604624 28 C 4.877914 8.754080 10.581008 3.505928 7.933815 29 C 4.218913 7.509794 9.577870 3.506099 6.895686 30 C 5.071037 8.581686 10.544785 2.591169 7.962245 31 C 6.470539 9.713592 11.681173 1.157572 9.283544 32 H 3.325164 4.971264 6.098605 10.933564 2.140047 33 H 2.951501 2.743597 4.155595 9.429140 2.160038 34 H 4.047354 3.307181 3.916464 11.085963 2.190176 35 H 2.800508 5.296371 7.178647 9.321621 2.831436 36 H 4.063916 5.512396 6.991777 11.066418 2.771017 37 H 3.260310 6.391629 7.987806 10.147552 3.500364 38 H 3.788394 1.936382 4.070607 9.705234 1.941836 39 H 5.285135 3.541973 4.966309 11.529375 2.717359 40 H 7.564618 6.049111 5.785923 15.040499 4.718577 41 H 7.581924 5.288373 5.856403 13.996075 4.713669 42 H 6.386350 3.225862 2.150125 12.831846 4.018094 43 H 3.353033 7.361708 8.692857 7.728329 5.838070 44 H 7.104392 2.100426 2.150102 11.873620 4.966248 45 H 4.102480 8.320147 9.925610 5.627655 7.129272 46 H 2.456156 5.747413 7.888976 5.644798 4.820549 47 H 5.842590 9.707791 11.458167 3.488538 8.913222 48 H 4.847527 7.635369 9.765439 3.488565 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909461 3.877587 2.488721 0.000000 16 C 3.150298 3.095337 1.391945 3.818647 4.482313 17 C 3.573396 3.637195 1.393821 3.638622 4.925896 18 C 3.677314 4.447531 5.913079 4.281671 2.220235 19 C 4.428749 4.394620 2.447022 4.838497 5.817751 20 C 4.743183 4.798094 2.435651 4.690824 6.173753 21 C 4.908800 2.534344 3.634412 6.131013 5.437112 22 C 3.915861 4.591320 6.199823 4.752882 2.436930 23 C 5.063110 5.076349 2.789100 5.180207 6.522415 24 C 4.944727 5.565168 7.049310 5.337743 3.586703 25 C 5.647761 3.482865 4.230570 6.577858 6.158292 26 C 6.169481 6.707314 8.342662 6.602236 4.727626 27 C 5.224434 5.801306 7.058299 5.391867 4.123070 28 C 7.360382 7.830086 9.444378 7.679154 5.974445 29 C 6.585156 7.066691 8.326634 6.662302 5.506884 30 C 7.541998 7.989961 9.440525 7.708107 6.303167 31 C 8.921023 9.314656 10.743300 9.019287 7.718508 32 H 1.092440 2.818194 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150938 2.584239 34 H 2.763594 1.088427 2.829344 4.234781 3.124232 35 H 2.166123 4.184942 3.545960 1.089664 2.747346 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717032 38 H 3.226265 2.421528 2.732430 3.781750 3.762083 39 H 3.769770 3.874665 2.128794 3.657338 4.961789 40 H 5.135178 5.076601 3.422168 5.610744 6.452107 41 H 5.629616 5.706791 3.420859 5.400961 7.035450 42 H 5.100013 2.872168 3.948716 6.410280 5.617550 43 H 4.949694 5.471058 7.202032 5.791718 3.495944 44 H 6.495764 4.466434 5.026145 7.293367 6.997883 45 H 6.352807 6.889974 8.610543 6.900640 4.854697 46 H 4.573719 5.193813 6.211205 4.641278 3.716929 47 H 8.298173 8.735645 10.428514 8.649624 6.869486 48 H 7.048100 7.490957 8.572894 6.996052 6.137211 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828710 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770524 4.311557 6.817371 4.527891 4.993293 22 C 6.655313 7.304540 1.365202 8.002889 8.564829 23 C 2.360044 2.382019 8.644631 1.383888 1.382865 24 C 7.911156 7.809534 1.474491 9.261409 9.175914 25 C 4.891863 4.334080 7.260519 5.559532 5.060135 26 C 9.121507 9.165380 2.508654 10.484634 10.527533 27 C 8.106977 7.588386 2.483273 9.410389 8.960096 28 C 10.315345 10.158970 3.777490 11.671996 11.535146 29 C 9.426483 8.755975 3.761400 10.713390 10.118205 30 C 10.455544 9.979245 4.268881 11.779436 11.353148 31 C 11.805000 11.200667 5.702461 13.114961 12.565608 32 H 2.729753 3.852392 4.308330 3.955252 4.813362 33 H 4.129990 4.489636 3.627304 5.458382 5.741182 34 H 2.885643 4.120913 4.780936 4.156781 5.109396 35 H 4.551916 3.852936 4.097884 5.573270 5.002625 36 H 3.361490 3.016063 5.347728 4.144489 3.856221 37 H 4.532278 4.639143 4.297102 5.493856 5.581737 38 H 4.018291 2.897639 4.945034 5.073157 4.216862 39 H 3.347142 1.082491 6.631360 3.863881 2.145306 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711058 4.810461 7.082715 4.396779 5.373084 43 H 7.574993 8.343806 2.209196 8.910948 9.590544 44 H 5.775764 4.881638 7.971017 6.339230 5.513384 45 H 9.244657 9.555647 2.738132 10.608522 10.890622 46 H 7.344168 6.628520 2.670666 8.604228 7.990011 47 H 11.246476 11.188675 4.651206 12.611115 12.563062 48 H 9.763951 8.836353 4.628264 10.997764 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880881 0.000000 23 C 5.064758 8.843786 0.000000 24 C 7.802316 2.535993 9.801301 0.000000 25 C 2.091251 7.685081 5.607199 7.944943 0.000000 26 C 8.860764 3.022856 11.099301 1.399540 9.080820 27 C 7.936830 3.768116 9.760559 1.398756 7.720684 28 C 9.888746 4.404176 12.203758 2.419884 9.895916 29 C 9.067236 4.948844 10.994794 2.420110 8.659438 30 C 9.985033 5.207665 12.159763 2.794542 9.706838 31 C 11.210622 6.617584 13.435046 4.228140 10.781437 32 H 4.949336 4.215001 4.827116 5.691299 6.038675 33 H 3.193504 3.840128 6.118093 4.646334 3.874322 34 H 2.645577 4.612653 5.095260 6.041778 4.138876 35 H 6.409975 4.863140 5.732628 4.903163 6.530395 36 H 6.161566 5.777402 4.325828 6.400536 6.584977 37 H 7.010145 4.625224 5.933985 5.362618 7.595332 38 H 3.695418 5.686339 5.117755 5.629160 3.157132 39 H 4.696103 7.296694 3.367186 7.442483 4.277548 40 H 5.036481 8.496848 2.160048 9.970515 6.306266 41 H 5.777070 9.441135 2.140363 9.854991 5.525634 42 H 1.080579 6.939726 5.169977 8.183479 3.150172 43 H 7.619146 1.079313 9.814893 2.940432 8.493817 44 H 3.135821 8.508938 6.193693 8.515201 1.080719 45 H 9.031098 2.725888 11.340417 2.160181 9.479144 46 H 7.315895 4.032310 8.856798 2.142823 6.987139 47 H 10.751016 5.063624 13.193127 3.402070 10.820662 48 H 9.376450 5.889395 11.147961 3.402579 8.736896 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806138 6.143106 8.073160 7.520610 8.388543 33 H 5.737167 4.932143 6.831361 6.168592 7.019959 34 H 7.075866 6.484017 8.289666 7.789229 8.607688 35 H 6.228332 4.705059 7.171105 5.889982 7.028778 36 H 7.682954 6.378092 8.743808 7.617244 8.718046 37 H 6.505456 5.570979 7.606695 6.820914 7.747064 38 H 6.959836 5.265364 7.809240 6.338698 7.541524 39 H 8.828298 7.042241 9.714174 8.117318 9.400668 40 H 11.134242 10.228521 12.370562 11.558874 12.568285 41 H 11.231734 9.510606 12.167553 10.591831 11.879291 42 H 9.171214 8.481546 10.279427 9.667357 10.508088 43 H 2.911878 4.308465 4.245222 5.306979 5.283367 44 H 9.651365 8.140504 10.355363 8.957771 10.039800 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339441 3.261688 0.000000 34 H 9.971773 2.607928 1.776995 0.000000 35 H 8.275533 3.056800 4.260239 4.741855 0.000000 36 H 10.002451 2.497682 4.720025 4.531787 1.773557 37 H 9.062126 2.474143 4.856485 4.875070 1.772129 38 H 8.709848 4.038313 2.607907 3.470403 3.481981 39 H 10.552853 4.316412 4.532601 4.583818 3.554035 40 H 13.930724 4.477546 6.132898 4.634445 6.440777 41 H 13.029238 5.793652 6.596469 6.109986 5.567823 42 H 11.780021 4.913393 3.572581 2.544427 6.844837 43 H 6.622374 5.148459 4.681895 5.396953 5.917515 44 H 11.016923 6.969713 4.771447 5.191001 7.127657 45 H 4.579729 6.834856 5.941157 7.096601 6.686550 46 H 4.594104 5.578114 4.441522 5.976141 3.856649 47 H 2.673828 8.949034 7.719884 9.129441 8.186934 48 H 2.673286 8.049711 6.655121 8.309834 6.110482 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816386 0.000000 39 H 3.172088 4.713896 2.411620 0.000000 40 H 4.945659 6.135937 6.050704 4.946158 0.000000 41 H 4.526602 6.290907 4.766493 2.496798 4.293169 42 H 6.431091 7.187102 4.525681 5.368866 4.686271 43 H 6.811402 5.584004 6.681917 8.357019 9.336761 44 H 7.267921 8.342357 3.680388 4.659996 7.120918 45 H 7.986557 6.708209 7.486697 9.330530 11.168730 46 H 5.554939 4.968852 4.350238 6.025479 9.475619 47 H 9.725732 8.515306 8.840193 10.770704 13.271296 48 H 7.866925 7.239276 6.419500 8.091024 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245780 0.000000 43 H 10.485733 7.604762 0.000000 44 H 5.789361 4.165970 9.320116 0.000000 45 H 11.665529 9.218048 2.251056 10.132329 0.000000 46 H 8.494194 7.927815 4.779874 7.380593 4.288990 47 H 13.217109 11.093129 4.694035 11.287937 2.451716 48 H 10.537389 10.067871 6.327542 8.914834 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721960359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. 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 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2299 2162. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000683 -0.000003469 -0.000002362 2 9 0.000000553 -0.000002565 -0.000000393 3 9 -0.000000318 0.000001676 0.000000450 4 8 -0.000000200 0.000001924 0.000000720 5 7 0.000000148 -0.000000939 0.000003232 6 7 -0.000000112 -0.000000341 -0.000001578 7 7 -0.000000175 0.000000388 0.000004417 8 7 0.000000075 -0.000001254 0.000006349 9 7 -0.000000569 0.000002468 -0.000000801 10 6 -0.000000061 0.000000102 0.000000189 11 6 0.000000173 -0.000000403 -0.000001891 12 6 0.000000235 -0.000001520 0.000001659 13 6 -0.000000219 0.000000480 0.000000433 14 6 -0.000000217 0.000001190 -0.000003184 15 6 0.000000429 -0.000001261 -0.000002039 16 6 0.000000236 -0.000000766 -0.000000196 17 6 -0.000000530 0.000002304 0.000000637 18 6 0.000000459 -0.000001534 -0.000001821 19 6 0.000000013 -0.000000485 -0.000000050 20 6 -0.000000508 0.000002721 0.000000748 21 6 0.000000235 -0.000001896 0.000004731 22 6 0.000000633 -0.000003096 -0.000002453 23 6 -0.000000293 0.000001295 0.000000494 24 6 0.000000168 -0.000000577 -0.000001644 25 6 -0.000000105 0.000000280 0.000005974 26 6 0.000000421 -0.000001527 -0.000002156 27 6 -0.000000145 0.000001328 -0.000001306 28 6 0.000000094 -0.000000817 -0.000001946 29 6 -0.000000419 0.000002012 -0.000000779 30 6 -0.000000168 0.000001010 -0.000001250 31 6 -0.000000273 0.000001885 -0.000001021 32 1 0.000000332 -0.000001477 -0.000002177 33 1 0.000000263 -0.000001629 0.000001598 34 1 0.000000488 -0.000002728 0.000001213 35 1 -0.000000396 0.000002299 -0.000002738 36 1 -0.000000283 0.000001772 -0.000003120 37 1 -0.000000047 0.000000781 -0.000004598 38 1 -0.000000382 0.000001772 0.000002015 39 1 -0.000000707 0.000003377 0.000000973 40 1 0.000000336 -0.000001563 -0.000000247 41 1 -0.000000815 0.000004080 0.000001068 42 1 0.000000533 -0.000003272 0.000004256 43 1 0.000000930 -0.000004312 -0.000002578 44 1 -0.000000490 0.000001465 0.000007063 45 1 0.000000642 -0.000003047 -0.000002540 46 1 -0.000000344 0.000002025 -0.000000796 47 1 0.000000368 -0.000001619 -0.000002145 48 1 -0.000000673 0.000003463 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007063 RMS 0.000001922 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 0.000000058 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= 2.73D-11 DEPred=-2.12D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00087 0.00256 0.00301 0.00383 0.00515 Eigenvalues --- 0.00592 0.01016 0.01290 0.01528 0.01590 Eigenvalues --- 0.01841 0.01865 0.01999 0.02114 0.02127 Eigenvalues --- 0.02172 0.02178 0.02198 0.02211 0.02217 Eigenvalues --- 0.02230 0.02238 0.02247 0.02255 0.02269 Eigenvalues --- 0.02289 0.02303 0.02313 0.02331 0.02503 Eigenvalues --- 0.02531 0.02732 0.02984 0.03859 0.04739 Eigenvalues --- 0.04932 0.04995 0.05478 0.05575 0.05680 Eigenvalues --- 0.05711 0.05909 0.06701 0.06798 0.07155 Eigenvalues --- 0.07765 0.08190 0.08606 0.09384 0.12260 Eigenvalues --- 0.14242 0.14737 0.15601 0.15969 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16035 0.16079 0.16090 0.16600 0.17295 Eigenvalues --- 0.17872 0.19092 0.20499 0.21946 0.22361 Eigenvalues --- 0.22608 0.22824 0.23491 0.23683 0.24145 Eigenvalues --- 0.24207 0.24577 0.24801 0.24856 0.25010 Eigenvalues --- 0.25075 0.25789 0.26009 0.26568 0.27298 Eigenvalues --- 0.28141 0.28630 0.29566 0.30789 0.31904 Eigenvalues --- 0.32041 0.32535 0.34035 0.34567 0.34707 Eigenvalues --- 0.34774 0.34794 0.35017 0.35168 0.35301 Eigenvalues --- 0.35513 0.35526 0.35554 0.35591 0.35633 Eigenvalues --- 0.35700 0.35744 0.35779 0.35986 0.36218 Eigenvalues --- 0.36442 0.40587 0.41973 0.42295 0.42828 Eigenvalues --- 0.43383 0.44669 0.45400 0.46152 0.46474 Eigenvalues --- 0.46791 0.47118 0.47686 0.47876 0.48115 Eigenvalues --- 0.48839 0.49208 0.49419 0.51158 0.51984 Eigenvalues --- 0.52701 0.54617 0.55220 0.56543 0.61243 Eigenvalues --- 0.63716 0.66081 1.29778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.75287483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65719 0.34281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00272 D79 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D80 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 -0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 0.00000 -0.00000 0.00000 0.00000 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03545 0.00000 0.00002 0.00001 0.00004 -3.03541 D90 0.10675 0.00000 0.00002 0.00001 0.00003 0.10678 D91 0.11095 0.00000 0.00002 0.00001 0.00004 0.11098 D92 -3.03005 0.00000 0.00002 0.00001 0.00003 -3.03001 D93 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D96 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 0.00000 0.00000 0.00000 0.00000 0.01243 D103 0.00487 -0.00000 0.00000 -0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D105 3.13724 0.00000 -0.00000 0.00000 0.00000 3.13724 D106 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D107 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 -0.00000 0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.435964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737003 2.564745 2 9 0 -3.544780 -1.107395 1.738442 3 9 0 -7.011331 -1.099654 -1.401451 4 8 0 -0.866042 0.263516 -1.274674 5 7 0 -2.120291 2.042331 0.700355 6 7 0 1.542533 -1.025589 0.240067 7 7 0 -1.828690 2.733637 -0.426299 8 7 0 -3.467628 3.764074 0.718087 9 7 0 8.636062 0.981067 -1.648145 10 6 0 -1.556171 -0.220546 -0.145393 11 6 0 -0.890697 -1.571292 0.260465 12 6 0 -1.423981 0.804108 1.004504 13 6 0 -3.034904 -0.459608 -0.480266 14 6 0 -0.808290 -2.532536 -0.929254 15 6 0 0.475837 -1.395588 0.874108 16 6 0 -3.959172 -0.888813 0.467902 17 6 0 -3.520963 -0.258226 -1.770975 18 6 0 2.648817 -0.981777 1.064798 19 6 0 -5.295032 -1.111751 0.193862 20 6 0 -4.854964 -0.468474 -2.098814 21 6 0 -3.099406 2.671298 1.364296 22 6 0 2.405620 -1.334610 2.361000 23 6 0 -5.718567 -0.891600 -1.105098 24 6 0 3.945447 -0.568347 0.497394 25 6 0 -2.664473 3.753314 -0.371620 26 6 0 5.125024 -0.624042 1.248532 27 6 0 4.006353 -0.107705 -0.821931 28 6 0 6.332208 -0.226190 0.702669 29 6 0 5.208943 0.291777 -1.378958 30 6 0 6.379068 0.234946 -0.616912 31 6 0 7.627785 0.647571 -1.187569 32 1 0 -1.534376 -2.011839 1.025330 33 1 0 -0.367382 1.031252 1.152892 34 1 0 -1.840895 0.414373 1.931307 35 1 0 -0.152129 -2.126581 -1.698683 36 1 0 -1.796689 -2.698725 -1.361671 37 1 0 -0.410299 -3.496087 -0.604044 38 1 0 -1.061917 1.216724 -1.353986 39 1 0 -2.822820 0.065080 -2.532457 40 1 0 -5.975414 -1.444215 0.967209 41 1 0 -5.224016 -0.310122 -3.104712 42 1 0 -3.501658 2.306739 2.298609 43 1 0 3.091887 -1.375195 3.193050 44 1 0 -2.689626 4.510799 -1.142034 45 1 0 5.107732 -0.987247 2.269398 46 1 0 3.094621 -0.066113 -1.404066 47 1 0 7.240182 -0.273776 1.292399 48 1 0 5.246079 0.648861 -2.401625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418637 0.000000 3 F 8.739293 4.677175 0.000000 4 O 4.621128 4.258393 6.295942 0.000000 5 N 5.098814 3.609372 6.181580 2.939058 0.000000 6 N 2.557018 5.304015 8.710262 3.123695 4.800029 7 N 5.965118 4.731237 6.519572 2.783510 1.353620 8 N 7.173592 4.977780 6.380135 4.795128 2.186329 9 N 9.344852 12.814194 15.787057 9.536474 11.060781 10 C 3.868195 2.879219 5.666505 1.409209 2.480752 11 C 2.833561 3.073073 6.359762 2.392442 3.842352 12 C 3.690231 2.947931 6.374278 2.407943 1.452773 13 C 5.022883 2.366911 4.131612 2.420321 2.913774 14 C 3.907580 4.078727 6.383874 2.817900 5.030545 15 C 1.746420 4.122559 7.830928 3.028289 4.311538 16 C 5.224224 1.354168 3.585333 3.732544 3.468013 17 C 6.263099 3.610771 3.609324 2.750842 3.655395 18 C 2.534896 6.231390 9.970694 4.402059 5.658838 19 C 6.523380 2.334337 2.343256 4.864557 4.503748 20 C 7.400919 4.104795 2.352578 4.138419 4.649507 21 C 5.974291 3.823201 6.096933 4.213014 1.339807 22 C 1.715954 5.987192 10.143481 5.145475 5.886030 23 C 7.484976 3.585755 1.342517 4.990996 4.981485 24 C 3.981276 7.611457 11.132785 5.194483 6.606816 25 C 7.101019 5.371573 6.595986 4.028467 2.091107 26 C 4.702330 8.697077 12.431401 6.561037 7.739809 27 C 4.972725 8.035826 11.077417 4.907445 6.669016 28 C 6.075434 9.970168 13.536628 7.480943 8.751625 29 C 6.288949 9.396996 12.299255 6.075946 7.817010 30 C 6.760022 10.287485 13.479594 7.274963 8.788683 31 C 8.189624 11.681938 14.744567 8.502952 10.026695 32 H 2.768343 2.316954 6.059570 3.303624 4.109160 33 H 3.302290 3.874602 7.430175 2.594447 2.073587 34 H 3.426721 2.292641 6.335059 3.354312 2.059988 35 H 4.375207 4.935854 6.942015 2.530221 5.197006 36 H 4.777792 3.898571 5.454457 3.106211 5.180182 37 H 3.805509 4.584546 7.067699 3.846046 5.941347 38 H 5.231063 4.596657 6.384621 0.976351 2.453997 39 H 6.480281 4.487372 4.492149 2.334603 3.854107 40 H 6.918748 2.572203 2.608141 5.835072 5.204727 41 H 8.358687 5.187642 2.592095 4.761306 5.444784 42 H 5.873610 3.460051 6.132843 4.887697 2.128966 43 H 2.451548 6.799481 11.102269 6.189599 6.712660 44 H 8.037805 6.371228 7.086721 4.624117 3.132392 45 H 4.431609 8.669620 12.663311 7.057679 7.992782 46 H 4.903118 7.418981 10.158666 3.976462 6.005784 47 H 6.773648 10.826323 14.527371 8.519942 9.660917 48 H 7.111390 9.874401 12.421825 6.227080 8.113412 6 7 8 9 10 6 N 0.000000 7 N 5.093228 0.000000 8 N 6.947740 2.248897 0.000000 9 N 7.609873 10.680610 12.642923 0.000000 10 C 3.224693 2.979995 4.502939 10.372259 0.000000 11 C 2.493755 4.459135 5.942737 10.045718 1.559517 12 C 3.568243 2.435995 3.608314 10.405399 1.545850 13 C 4.668205 3.413895 4.411666 11.817399 1.534907 14 C 3.027304 5.387649 7.030869 10.102375 2.553246 15 C 1.294893 4.904325 6.495951 8.865637 2.559134 16 C 5.508119 4.296591 4.685463 12.907905 2.568487 17 C 5.502011 3.690960 4.730451 12.220646 2.550361 18 C 1.380567 6.006309 7.749466 6.860023 4.441392 19 C 6.838264 5.214129 5.233344 14.207331 3.858552 20 C 6.834377 4.712659 5.270113 13.576157 3.841790 21 C 6.039740 2.196551 1.321868 12.233269 3.608808 22 C 2.310578 6.499927 7.949264 7.762346 4.818603 23 C 7.385864 5.360434 5.483250 14.486447 4.323989 24 C 2.459530 6.715428 8.589079 5.385711 5.549950 25 C 6.396169 1.319570 1.353749 11.705424 4.131715 26 C 3.743325 7.901469 9.662847 4.826437 6.836974 27 C 2.835623 6.502112 8.557027 4.827241 5.604650 28 C 4.877913 8.754165 10.581080 3.505929 7.933837 29 C 4.218917 7.509894 9.577960 3.506099 6.895718 30 C 5.071039 8.581788 10.544876 2.591169 7.962275 31 C 6.470541 9.713708 11.681281 1.157571 9.283578 32 H 3.325161 4.971257 6.098610 10.933561 2.140047 33 H 2.951545 2.743607 4.155587 9.429227 2.160038 34 H 4.047390 3.307180 3.916461 11.086038 2.190176 35 H 2.800503 5.296370 7.178658 9.321605 2.831433 36 H 4.063909 5.512395 6.991796 11.066401 2.771021 37 H 3.260282 6.391627 7.987818 10.147497 3.500365 38 H 3.788421 1.936380 4.070618 9.705301 1.941836 39 H 5.285145 3.541947 4.966324 11.529398 2.717362 40 H 7.564622 6.049102 5.785960 15.040521 4.718575 41 H 7.581928 5.288346 5.856429 13.996089 4.713670 42 H 6.386381 3.225862 2.150125 12.831933 4.018113 43 H 3.353033 7.361675 8.692800 7.728326 5.838053 44 H 7.104433 2.100427 2.150101 11.873768 4.966250 45 H 4.102475 8.320199 9.925645 5.627656 7.129281 46 H 2.456165 5.747488 7.889042 5.644796 4.820578 47 H 5.842587 9.707877 11.458240 3.488540 8.913243 48 H 4.847532 7.635480 9.765544 3.488564 7.219214 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905342 3.075132 0.000000 15 C 1.508258 2.909463 3.877588 2.488724 0.000000 16 C 3.150294 3.095338 1.391945 3.818630 4.482313 17 C 3.573400 3.637193 1.393821 3.638623 4.925897 18 C 3.677314 4.447550 5.913085 4.281669 2.220235 19 C 4.428745 4.394621 2.447023 4.838479 5.817751 20 C 4.743186 4.798093 2.435651 4.690820 6.173754 21 C 4.908809 2.534343 3.634438 6.131026 5.437114 22 C 3.915862 4.591300 6.199816 4.752896 2.436930 23 C 5.063109 5.076349 2.789100 5.180195 6.522415 24 C 4.944727 5.565209 7.049323 5.337732 3.586703 25 C 5.647764 3.482866 4.230572 6.577863 6.158293 26 C 6.169478 6.707356 8.342674 6.602220 4.727623 27 C 5.224438 5.801361 7.058319 5.391856 4.123073 28 C 7.360380 7.830140 9.444396 7.679135 5.974443 29 C 6.585160 7.066757 8.326658 6.662287 5.506887 30 C 7.542000 7.990026 9.440548 7.708088 6.303168 31 C 8.921025 9.314728 10.743326 9.019266 7.718509 32 H 1.092440 2.818187 2.632077 2.149123 2.107982 33 H 2.800628 1.090878 3.464902 4.150942 2.584239 34 H 2.763594 1.088427 2.829344 4.234780 3.124239 35 H 2.166123 4.184945 3.545945 1.089664 2.747353 36 H 2.173305 4.243529 2.706233 1.091575 3.444017 37 H 2.164023 4.701772 4.015480 1.092057 2.717033 38 H 3.226267 2.421533 2.732426 3.781756 3.762083 39 H 3.769778 3.874662 2.128794 3.657349 4.961792 40 H 5.135171 5.076602 3.422168 5.610721 6.452105 41 H 5.629620 5.706789 3.420859 5.400962 7.035451 42 H 5.100026 2.872167 3.948756 6.410297 5.617552 43 H 4.949695 5.471028 7.202022 5.791736 3.495944 44 H 6.495766 4.466436 5.026142 7.293372 6.997885 45 H 6.352800 6.890006 8.610550 6.900624 4.854691 46 H 4.573727 5.193867 6.211225 4.641272 3.716936 47 H 8.298169 8.735698 10.428531 8.649603 6.869482 48 H 7.048107 7.491029 8.572922 6.996037 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828713 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770558 4.311582 6.817384 4.527930 4.993323 22 C 6.655309 7.304533 1.365201 8.002887 8.564824 23 C 2.360044 2.382019 8.644634 1.383888 1.382866 24 C 7.911168 7.809543 1.474491 9.261419 9.175920 25 C 4.891869 4.334077 7.260540 5.559539 5.060132 26 C 9.121519 9.165388 2.508652 10.484644 10.527539 27 C 8.106996 7.588400 2.483275 9.410404 8.960107 28 C 10.315362 10.158983 3.777489 11.672010 11.535156 29 C 9.426506 8.755994 3.761400 10.713410 10.118220 30 C 10.455566 9.979263 4.268880 11.779455 11.353163 31 C 11.805026 11.200688 5.702461 13.114983 12.565625 32 H 2.729753 3.852403 4.308328 3.955254 4.813373 33 H 4.129990 4.489635 3.627327 5.458383 5.741181 34 H 2.885645 4.120911 4.780960 4.156782 5.109394 35 H 4.551894 3.852923 4.097891 5.573245 5.002607 36 H 3.361466 3.016071 5.347728 4.144463 3.856221 37 H 4.532268 4.639149 4.297090 5.493845 5.581741 38 H 4.018289 2.897630 4.945046 5.073154 4.216854 39 H 3.347142 1.082491 6.631363 3.863882 2.145305 40 H 2.150118 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711112 4.810501 7.082723 4.396843 5.373134 43 H 7.574987 8.343797 2.209195 8.910945 9.590537 44 H 5.775764 4.881627 7.971040 6.339229 5.513372 45 H 9.244665 9.555651 2.738129 10.608527 10.890625 46 H 7.344188 6.628536 2.670669 8.604244 7.990023 47 H 11.246492 11.188688 4.651204 12.611129 12.563072 48 H 9.763978 8.836376 4.628265 10.997787 10.167162 21 22 23 24 25 21 C 0.000000 22 C 6.880845 0.000000 23 C 5.064795 8.843784 0.000000 24 C 7.802357 2.535992 9.801308 0.000000 25 C 2.091251 7.685052 5.607201 7.944997 0.000000 26 C 8.860808 3.022855 11.099308 1.399540 9.080881 27 C 7.936891 3.768115 9.760570 1.398756 7.720761 28 C 9.888808 4.404175 12.203769 2.419884 9.896000 29 C 9.067315 4.948843 10.994810 2.420110 8.659540 30 C 9.985112 5.207664 12.159778 2.794542 9.706941 31 C 11.210714 6.617583 13.435064 4.228140 10.781557 32 H 4.949342 4.214999 4.827123 5.691296 6.038674 33 H 3.193493 3.840100 6.118093 4.646384 3.874324 34 H 2.645574 4.612642 5.095259 6.041821 4.138875 35 H 6.409986 4.863161 5.732604 4.903160 6.530400 36 H 6.161584 5.777413 4.325813 6.400529 6.584987 37 H 7.010157 4.625243 5.933980 5.362589 7.595337 38 H 3.695430 5.686321 5.117749 5.629191 3.157137 39 H 4.696121 7.296687 3.367186 7.442491 4.277541 40 H 5.036521 8.496846 2.160049 9.970524 6.306275 41 H 5.777098 9.441130 2.140363 9.854995 5.525628 42 H 1.080579 6.939686 5.170036 8.183512 3.150172 43 H 7.619091 1.079313 9.814888 2.940431 8.493771 44 H 3.135821 8.508913 6.193687 8.515260 1.080719 45 H 9.031128 2.725887 11.340420 2.160181 9.479191 46 H 7.315956 4.032311 8.856810 2.142824 6.987212 47 H 10.751079 5.063621 13.193137 3.402070 10.820748 48 H 9.376541 5.889394 11.147980 3.402579 8.737012 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452349 1.433598 32 H 6.806130 6.143108 8.073153 7.520611 8.388540 33 H 5.737218 4.932210 6.831425 6.168669 7.020035 34 H 7.075911 6.484071 8.289722 7.789293 8.607752 35 H 6.228326 4.705053 7.171096 5.889972 7.028768 36 H 7.682941 6.378088 8.743793 7.617236 8.718033 37 H 6.505419 5.570945 7.606651 6.820872 7.747018 38 H 6.959868 5.265411 7.809285 6.338756 7.541580 39 H 8.828306 7.042255 9.714187 8.117337 9.400687 40 H 11.134251 10.228535 12.370575 11.558892 12.568303 41 H 11.231737 9.510614 12.167561 10.591843 11.879302 42 H 9.171247 8.481599 10.279478 9.667426 10.508155 43 H 2.911878 4.308463 4.245220 5.306975 5.283364 44 H 9.651433 8.140588 10.355458 8.957883 10.039915 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339524 3.261679 0.000000 34 H 9.971844 2.607921 1.776995 0.000000 35 H 8.275519 3.056799 4.260249 4.741856 0.000000 36 H 10.002436 2.497678 4.720029 4.531781 1.773557 37 H 9.062075 2.474147 4.856487 4.875070 1.772128 38 H 8.709911 4.038315 2.607914 3.470407 3.481984 39 H 10.552875 4.316426 4.532600 4.583816 3.554032 40 H 13.930745 4.477543 6.132898 4.634445 6.440749 41 H 13.029252 5.793664 6.596467 6.109983 5.567808 42 H 11.780100 4.913405 3.572565 2.544424 6.844852 43 H 6.622370 5.148459 4.681855 5.396932 5.917540 44 H 11.017059 6.969712 4.771452 5.191000 7.127661 45 H 4.579729 6.834844 5.941195 7.096637 6.686545 46 H 4.594104 5.578121 4.441588 5.976194 3.856645 47 H 2.673829 8.949025 7.719947 9.129496 8.186924 48 H 2.673286 8.049715 6.655204 8.309902 6.110470 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983803 4.816390 0.000000 39 H 3.172114 4.713910 2.411608 0.000000 40 H 4.945626 6.135920 6.050702 4.946158 0.000000 41 H 4.526609 6.290914 4.766484 2.496797 4.293170 42 H 6.431115 7.187119 4.525695 5.368896 4.686336 43 H 6.811417 5.584032 6.681891 8.357008 9.336759 44 H 7.267931 8.342362 3.680393 4.659982 7.120920 45 H 7.986542 6.708175 7.486720 9.330534 11.168734 46 H 5.554940 4.968825 4.350286 6.025495 9.475634 47 H 9.725713 8.515259 8.840237 10.770717 13.271308 48 H 7.866919 7.239233 6.419566 8.091047 11.901760 41 42 43 44 45 41 H 0.000000 42 H 6.245827 0.000000 43 H 10.485725 7.604701 0.000000 44 H 5.789345 4.165970 9.320074 0.000000 45 H 11.665530 9.218068 2.251060 10.132383 0.000000 46 H 8.494202 7.927870 4.779872 7.380671 4.288991 47 H 13.217115 11.093179 4.694033 11.288034 2.451715 48 H 10.537403 10.067951 6.327538 8.914962 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476909 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745637 0.0626620 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7707639959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2433 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000989 -0.000003842 -0.000002369 2 9 0.000000433 -0.000002470 -0.000000708 3 9 -0.000000066 0.000001715 0.000000610 4 8 -0.000000622 0.000001560 0.000000848 5 7 0.000000535 -0.000001554 0.000003317 6 7 0.000000474 -0.000000228 -0.000001998 7 7 -0.000000034 0.000000405 0.000004595 8 7 -0.000000144 -0.000000546 0.000006040 9 7 -0.000000045 0.000002733 -0.000000964 10 6 -0.000000029 0.000000558 -0.000000024 11 6 0.000000012 -0.000000709 -0.000001576 12 6 -0.000000027 -0.000000969 0.000001728 13 6 -0.000000006 0.000000522 0.000000315 14 6 -0.000000040 0.000001229 -0.000003153 15 6 0.000000140 -0.000001043 -0.000001896 16 6 -0.000000173 -0.000000899 0.000000162 17 6 -0.000000425 0.000002227 0.000000733 18 6 -0.000000197 -0.000001354 -0.000002140 19 6 0.000000754 -0.000000401 0.000000468 20 6 -0.000000455 0.000002724 0.000000819 21 6 0.000000350 -0.000002165 0.000004565 22 6 0.000000782 -0.000003251 -0.000002226 23 6 -0.000000810 0.000001308 -0.000000126 24 6 0.000000171 -0.000000580 -0.000001776 25 6 -0.000000538 0.000000335 0.000006151 26 6 0.000000309 -0.000001763 -0.000001841 27 6 -0.000000325 0.000001136 -0.000000959 28 6 0.000000563 -0.000000784 -0.000001605 29 6 -0.000000446 0.000002136 -0.000001108 30 6 -0.000000082 0.000001089 -0.000001301 31 6 -0.000000828 0.000001606 -0.000000875 32 1 0.000000275 -0.000001397 -0.000002387 33 1 0.000000283 -0.000001683 0.000001625 34 1 0.000000623 -0.000002744 0.000001094 35 1 -0.000000327 0.000002333 -0.000002828 36 1 -0.000000220 0.000001843 -0.000003075 37 1 -0.000000087 0.000000846 -0.000004516 38 1 -0.000000386 0.000001647 0.000002217 39 1 -0.000000621 0.000003331 0.000000958 40 1 0.000000159 -0.000001530 -0.000000339 41 1 -0.000000854 0.000004056 0.000001092 42 1 0.000000534 -0.000003419 0.000004264 43 1 0.000000807 -0.000004382 -0.000002670 44 1 -0.000000343 0.000001376 0.000007041 45 1 0.000000639 -0.000002889 -0.000002819 46 1 -0.000000379 0.000001965 -0.000000731 47 1 0.000000319 -0.000001524 -0.000002288 48 1 -0.000000638 0.000003446 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007041 RMS 0.000001932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000134 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -6.37D-12 DEPred=-1.44D-11 R= 4.43D-01 Trust test= 4.43D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00117 0.00257 0.00325 0.00431 0.00522 Eigenvalues --- 0.00649 0.01033 0.01283 0.01527 0.01609 Eigenvalues --- 0.01840 0.01842 0.01998 0.02114 0.02129 Eigenvalues --- 0.02172 0.02179 0.02197 0.02214 0.02218 Eigenvalues --- 0.02233 0.02239 0.02247 0.02250 0.02269 Eigenvalues --- 0.02289 0.02303 0.02313 0.02327 0.02504 Eigenvalues --- 0.02529 0.02787 0.02938 0.03934 0.04489 Eigenvalues --- 0.04918 0.04947 0.05500 0.05576 0.05679 Eigenvalues --- 0.05728 0.05861 0.06728 0.06755 0.07165 Eigenvalues --- 0.07709 0.08250 0.08451 0.09356 0.12479 Eigenvalues --- 0.13679 0.14797 0.15639 0.15965 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16049 0.16079 0.16099 0.16612 0.17328 Eigenvalues --- 0.17902 0.19203 0.20546 0.21820 0.22296 Eigenvalues --- 0.22647 0.22989 0.23407 0.23876 0.24020 Eigenvalues --- 0.24195 0.24574 0.24842 0.24858 0.25029 Eigenvalues --- 0.25054 0.25786 0.26017 0.26655 0.27182 Eigenvalues --- 0.28202 0.28590 0.29428 0.30401 0.31311 Eigenvalues --- 0.31983 0.32522 0.33786 0.34567 0.34705 Eigenvalues --- 0.34719 0.34772 0.34992 0.35050 0.35275 Eigenvalues --- 0.35505 0.35516 0.35559 0.35627 0.35654 Eigenvalues --- 0.35671 0.35727 0.35776 0.35984 0.36208 Eigenvalues --- 0.36411 0.40563 0.42153 0.42514 0.42819 Eigenvalues --- 0.43394 0.44276 0.45124 0.45868 0.46416 Eigenvalues --- 0.46905 0.47136 0.47680 0.47935 0.48097 Eigenvalues --- 0.48802 0.48912 0.49629 0.51099 0.52205 Eigenvalues --- 0.52920 0.54948 0.55432 0.56516 0.61308 Eigenvalues --- 0.64097 0.66225 1.30260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.30472398D-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= 1.16537303D-03 Quartic linear search produced a step of -0.36410. Iteration 1 RMS(Cart)= 0.00005541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 -0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87126 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 A39 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-0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00166 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.831732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737047 2.564749 2 9 0 -3.544784 -1.107362 1.738458 3 9 0 -7.011337 -1.099638 -1.401433 4 8 0 -0.866038 0.263482 -1.274682 5 7 0 -2.120267 2.042332 0.700325 6 7 0 1.542525 -1.025603 0.240075 7 7 0 -1.828660 2.733620 -0.426339 8 7 0 -3.467585 3.764092 0.718035 9 7 0 8.636027 0.981159 -1.648125 10 6 0 -1.556168 -0.220559 -0.145393 11 6 0 -0.890704 -1.571306 0.260479 12 6 0 -1.423967 0.804108 1.004491 13 6 0 -3.034903 -0.459615 -0.480261 14 6 0 -0.808302 -2.532562 -0.929231 15 6 0 0.475832 -1.395608 0.874119 16 6 0 -3.959175 -0.888796 0.467915 17 6 0 -3.520961 -0.258250 -1.770973 18 6 0 2.648813 -0.981800 1.064802 19 6 0 -5.295037 -1.111725 0.193879 20 6 0 -4.854963 -0.468491 -2.098808 21 6 0 -3.099373 2.671320 1.364259 22 6 0 2.405624 -1.334649 2.361001 23 6 0 -5.718570 -0.891591 -1.105085 24 6 0 3.945439 -0.568353 0.497398 25 6 0 -2.664432 3.753306 -0.371674 26 6 0 5.125031 -0.624123 1.248506 27 6 0 4.006321 -0.107616 -0.821894 28 6 0 6.332209 -0.226245 0.702647 29 6 0 5.208905 0.291891 -1.378918 30 6 0 6.379046 0.234988 -0.616902 31 6 0 7.627756 0.647641 -1.187554 32 1 0 -1.534386 -2.011842 1.025348 33 1 0 -0.367366 1.031244 1.152875 34 1 0 -1.840884 0.414388 1.931299 35 1 0 -0.152139 -2.126618 -1.698664 36 1 0 -1.796703 -2.698749 -1.361647 37 1 0 -0.410318 -3.496113 -0.604011 38 1 0 -1.061905 1.216690 -1.354005 39 1 0 -2.822815 0.065037 -2.532461 40 1 0 -5.975422 -1.444170 0.967231 41 1 0 -5.224015 -0.310152 -3.104709 42 1 0 -3.501627 2.306777 2.298577 43 1 0 3.091894 -1.375237 3.193047 44 1 0 -2.689578 4.510780 -1.142099 45 1 0 5.107755 -0.987406 2.269344 46 1 0 3.094578 -0.065969 -1.404006 47 1 0 7.240195 -0.273888 1.292353 48 1 0 5.246024 0.649050 -2.401559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739301 4.677175 0.000000 4 O 4.621143 4.258392 6.295940 0.000000 5 N 5.098850 3.609369 6.181579 2.939056 0.000000 6 N 2.557018 5.304012 8.710258 3.123685 4.800011 7 N 5.965149 4.731233 6.519571 2.783506 1.353619 8 N 7.173631 4.977779 6.380140 4.795126 2.186329 9 N 9.344850 12.814173 15.787038 9.536444 11.060704 10 C 3.868212 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359762 2.392442 3.842352 12 C 3.690264 2.947929 6.374277 2.407943 1.452773 13 C 5.022895 2.366911 4.131612 2.420320 2.913774 14 C 3.907566 4.078736 6.383877 2.817896 5.030543 15 C 1.746420 4.122562 7.830928 3.028290 4.311539 16 C 5.224238 1.354168 3.585332 3.732544 3.468011 17 C 6.263107 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231390 9.970692 4.402056 5.658829 19 C 6.523391 2.334337 2.343256 4.864555 4.503746 20 C 7.400927 4.104795 2.352579 4.138417 4.649510 21 C 5.974330 3.823199 6.096936 4.213012 1.339807 22 C 1.715954 5.987200 10.143485 5.145482 5.886046 23 C 7.484985 3.585755 1.342517 4.990994 4.981485 24 C 3.981275 7.611451 11.132778 5.194471 6.606788 25 C 7.101054 5.371571 6.595987 4.028464 2.091107 26 C 4.702330 8.697083 12.431400 6.561039 7.739821 27 C 4.972722 8.035800 11.077399 4.907404 6.668922 28 C 6.075434 9.970168 13.536624 7.480938 8.751617 29 C 6.288947 9.396968 12.299234 6.075904 7.816909 30 C 6.760020 10.287469 13.479579 7.274938 8.788623 31 C 8.189622 11.681918 14.744550 8.502923 10.026625 32 H 2.768345 2.316960 6.059568 3.303624 4.109163 33 H 3.302325 3.874600 7.430175 2.594449 2.073587 34 H 3.426757 2.292637 6.335057 3.354312 2.059989 35 H 4.375194 4.935861 6.942019 2.530216 5.197001 36 H 4.777782 3.898583 5.454461 3.106206 5.180180 37 H 3.805484 4.584557 7.067703 3.846042 5.941346 38 H 5.231083 4.596655 6.384619 0.976351 2.453994 39 H 6.480287 4.487371 4.492150 2.334601 3.854111 40 H 6.918762 2.572204 2.608139 5.835071 5.204724 41 H 8.358693 5.187642 2.592095 4.761304 5.444788 42 H 5.873651 3.460049 6.132845 4.887695 2.128966 43 H 2.451549 6.799491 11.102274 6.189607 6.712680 44 H 8.037837 6.371225 7.086723 4.624112 3.132392 45 H 4.431610 8.669640 12.663316 7.057694 7.992837 46 H 4.903113 7.418942 10.158641 3.976398 6.005643 47 H 6.773650 10.826331 14.527370 8.519944 9.660933 48 H 7.111387 9.874362 12.421797 6.227023 8.113271 6 7 8 9 10 6 N 0.000000 7 N 5.093207 0.000000 8 N 6.947721 2.248898 0.000000 9 N 7.609873 10.680523 12.642819 0.000000 10 C 3.224683 2.979993 4.502940 10.372231 0.000000 11 C 2.493754 4.459133 5.942739 10.045718 1.559517 12 C 3.568228 2.435994 3.608315 10.405345 1.545851 13 C 4.668198 3.413894 4.411669 11.817375 1.534907 14 C 3.027308 5.387644 7.030869 10.102396 2.553246 15 C 1.294894 4.904324 6.495953 8.865637 2.559134 16 C 5.508115 4.296589 4.685465 12.907884 2.568487 17 C 5.502003 3.690962 4.730459 12.220621 2.550360 18 C 1.380567 6.006298 7.749456 6.860023 4.441388 19 C 6.838261 5.214126 5.233346 14.207311 3.858552 20 C 6.834370 4.712661 5.270121 13.576134 3.841790 21 C 6.039722 2.196550 1.321868 12.233181 3.608808 22 C 2.310579 6.499941 7.949282 7.762344 4.818610 23 C 7.385860 5.360434 5.483255 14.486427 4.323989 24 C 2.459529 6.715395 8.589044 5.385711 5.549938 25 C 6.396148 1.319570 1.353749 11.705320 4.131714 26 C 3.743323 7.901478 9.662861 4.826437 6.836976 27 C 2.835625 6.502007 8.556914 4.827242 5.604614 28 C 4.877911 8.754153 10.581068 3.505928 7.933832 29 C 4.218918 7.509778 9.577832 3.506099 6.895680 30 C 5.071038 8.581720 10.544798 2.591169 7.962252 31 C 6.470541 9.713628 11.681187 1.157571 9.283551 32 H 3.325163 4.971257 6.098615 10.933564 2.140048 33 H 2.951527 2.743607 4.155587 9.429168 2.160038 34 H 4.047378 3.307180 3.916463 11.085990 2.190176 35 H 2.800505 5.296361 7.178654 9.321625 2.831432 36 H 4.063911 5.512391 6.991798 11.066420 2.771020 37 H 3.260291 6.391622 7.987819 10.147537 3.500365 38 H 3.788407 1.936376 4.070614 9.705250 1.941835 39 H 5.285134 3.541952 4.966333 11.529371 2.717361 40 H 7.564621 6.049099 5.785959 15.040504 4.718576 41 H 7.581920 5.288350 5.856439 13.996067 4.713669 42 H 6.386365 3.225862 2.150125 12.831850 4.018113 43 H 3.353033 7.361693 8.692822 7.728322 5.838061 44 H 7.104410 2.100426 2.150102 11.873653 4.966248 45 H 4.102469 8.320252 9.925712 5.627657 7.129297 46 H 2.456169 5.747330 7.888879 5.644797 4.820523 47 H 5.842585 9.707890 11.458258 3.488539 8.913246 48 H 4.847535 7.635318 9.765364 3.488565 7.219163 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531735 3.905342 3.075132 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818636 4.482315 17 C 3.573397 3.637194 1.393821 3.638618 4.925895 18 C 3.677313 4.447544 5.913081 4.281668 2.220235 19 C 4.428747 4.394620 2.447022 4.838486 5.817753 20 C 4.743184 4.798094 2.435651 4.690817 6.173753 21 C 4.908811 2.534344 3.634440 6.131027 5.437116 22 C 3.915862 4.591314 6.199821 4.752888 2.436931 23 C 5.063109 5.076349 2.789100 5.180197 6.522415 24 C 4.944726 5.565188 7.049313 5.337737 3.586703 25 C 5.647763 3.482866 4.230572 6.577860 6.158293 26 C 6.169474 6.707366 8.342674 6.602206 4.727621 27 C 5.224440 5.801289 7.058290 5.391891 4.123074 28 C 7.360378 7.830135 9.444391 7.679129 5.974442 29 C 6.585161 7.066682 8.326627 6.662322 5.506887 30 C 7.541999 7.989983 9.440528 7.708103 6.303167 31 C 8.921024 9.314678 10.743303 9.019285 7.718508 32 H 1.092440 2.818191 2.632075 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584240 34 H 2.763596 1.088427 2.829343 4.234781 3.124242 35 H 2.166123 4.184943 3.545946 1.089664 2.747350 36 H 2.173305 4.243530 2.706234 1.091575 3.444015 37 H 2.164022 4.701772 4.015480 1.092057 2.717030 38 H 3.226266 2.421532 2.732425 3.781752 3.762084 39 H 3.769772 3.874665 2.128794 3.657339 4.961787 40 H 5.135175 5.076601 3.422168 5.610730 6.452109 41 H 5.629617 5.706791 3.420859 5.400956 7.035449 42 H 5.100029 2.872167 3.948758 6.410300 5.617554 43 H 4.949696 5.471045 7.202028 5.791728 3.495944 44 H 6.495764 4.466435 5.026142 7.293366 6.997884 45 H 6.352793 6.890049 8.610561 6.900588 4.854687 46 H 4.573731 5.193760 6.211183 4.641332 3.716937 47 H 8.298166 8.735711 10.428532 8.649587 6.869481 48 H 7.048110 7.490928 8.572880 6.996090 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828708 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770558 4.311588 6.817375 4.527931 4.993329 22 C 6.655315 7.304536 1.365201 8.002893 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911161 7.809532 1.474491 9.261413 9.175910 25 C 4.891868 4.334081 7.260528 5.559538 5.060137 26 C 9.121522 9.165385 2.508652 10.484646 10.527536 27 C 8.106971 7.588374 2.483274 9.410382 8.960084 28 C 10.315360 10.158975 3.777489 11.672008 11.535149 29 C 9.426478 8.755964 3.761399 10.713385 10.118195 30 C 10.455550 9.979243 4.268880 11.779440 11.353144 31 C 11.805006 11.200665 5.702460 13.114965 12.565604 32 H 2.729755 3.852398 4.308329 3.955255 4.813369 33 H 4.129989 4.489637 3.627319 5.458382 5.741183 34 H 2.885643 4.120911 4.780956 4.156780 5.109394 35 H 4.551899 3.852919 4.097888 5.573251 5.002605 36 H 3.361475 3.016065 5.347727 4.144472 3.856218 37 H 4.532274 4.639144 4.297091 5.493852 5.581737 38 H 4.018287 2.897631 4.945040 5.073152 4.216854 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711112 4.810506 7.082715 4.396843 5.373139 43 H 7.574995 8.343800 2.209195 8.910952 9.590541 44 H 5.775763 4.881632 7.971027 6.339228 5.513377 45 H 9.244679 9.555656 2.738128 10.608538 10.890628 46 H 7.344151 6.628498 2.670668 8.604213 7.989992 47 H 11.246496 11.188685 4.651204 12.611132 12.563068 48 H 9.763940 8.836337 4.628264 10.997754 10.167128 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064799 8.843788 0.000000 24 C 7.802326 2.535992 9.801301 0.000000 25 C 2.091251 7.685068 5.607203 7.944962 0.000000 26 C 8.860822 3.022857 11.099307 1.399540 9.080892 27 C 7.936790 3.768111 9.760550 1.398756 7.720646 28 C 9.888799 4.404176 12.203764 2.419884 9.895987 29 C 9.067204 4.948839 10.994786 2.420109 8.659410 30 C 9.985045 5.207662 12.159762 2.794542 9.706863 31 C 11.210634 6.617581 13.435046 4.228140 10.781464 32 H 4.949348 4.215002 4.827121 5.691298 6.038676 33 H 3.193492 3.840116 6.118093 4.646358 3.874324 34 H 2.645575 4.612657 5.095258 6.041803 4.138875 35 H 6.409983 4.863151 5.732607 4.903164 6.530393 36 H 6.161586 5.777406 4.325816 6.400533 6.584984 37 H 7.010158 4.625230 5.933983 5.362601 7.595333 38 H 3.695427 5.686331 5.117748 5.629171 3.157133 39 H 4.696128 7.296688 3.367186 7.442478 4.277548 40 H 5.036521 8.496854 2.160049 9.970520 6.306273 41 H 5.777106 9.441132 2.140363 9.854984 5.525635 42 H 1.080579 6.939704 5.170039 8.183484 3.150172 43 H 7.619113 1.079313 9.814894 2.940430 8.493791 44 H 3.135821 8.508927 6.193689 8.515221 1.080719 45 H 9.031191 2.725892 11.340426 2.160180 9.479252 46 H 7.315809 4.032305 8.856782 2.142823 6.987043 47 H 10.751096 5.063625 13.193137 3.402070 10.820763 48 H 9.376386 5.889389 11.147948 3.402579 8.736828 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143112 8.073154 7.520616 8.388542 33 H 5.737230 4.932125 6.831419 6.168583 7.019986 34 H 7.075923 6.484009 8.289719 7.789227 8.607715 35 H 6.228308 4.705091 7.171086 5.890009 7.028781 36 H 7.682927 6.378118 8.743786 7.617267 8.718046 37 H 6.505400 5.571004 7.606646 6.820932 7.747047 38 H 6.959873 5.265344 7.809277 6.338685 7.541539 39 H 8.828301 7.042226 9.714176 8.117305 9.400664 40 H 11.134256 10.228516 12.370575 11.558871 12.568290 41 H 11.231732 9.510593 12.167551 10.591819 11.879284 42 H 9.171262 8.481505 10.279471 9.667322 10.508093 43 H 2.911883 4.308457 4.245223 5.306969 5.283361 44 H 9.651442 8.140466 10.355440 8.957742 10.039829 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339468 3.261683 0.000000 34 H 9.971800 2.607926 1.776995 0.000000 35 H 8.275536 3.056799 4.260245 4.741856 0.000000 36 H 10.002452 2.497678 4.720029 4.531783 1.773557 37 H 9.062110 2.474146 4.856486 4.875072 1.772128 38 H 8.709864 4.038314 2.607915 3.470406 3.481979 39 H 10.552849 4.316419 4.532602 4.583817 3.554022 40 H 13.930729 4.477547 6.132897 4.634443 6.440758 41 H 13.029231 5.793658 6.596469 6.109984 5.567804 42 H 11.780026 4.913412 3.572563 2.544425 6.844852 43 H 6.622367 5.148462 4.681873 5.396950 5.917530 44 H 11.016955 6.969713 4.771451 5.191000 7.127652 45 H 4.579730 6.834840 5.941246 7.096681 6.686506 46 H 4.594104 5.578126 4.441461 5.976101 3.856717 47 H 2.673828 8.949025 7.719961 9.129511 8.186903 48 H 2.673286 8.049721 6.655090 8.309813 6.110528 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816386 0.000000 39 H 3.172100 4.713899 2.411611 0.000000 40 H 4.945638 6.135931 6.050699 4.946158 0.000000 41 H 4.526602 6.290907 4.766484 2.496797 4.293170 42 H 6.431119 7.187123 4.525692 5.368902 4.686335 43 H 6.811410 5.584018 6.681903 8.357010 9.336768 44 H 7.267925 8.342356 3.680387 4.659989 7.120918 45 H 7.986509 6.708122 7.486749 9.330536 11.168748 46 H 5.554993 4.968921 4.350180 6.025454 9.475605 47 H 9.725697 8.515238 8.840243 10.770711 13.271314 48 H 7.866967 7.239320 6.419467 8.091005 11.901729 41 42 43 44 45 41 H 0.000000 42 H 6.245834 0.000000 43 H 10.485728 7.604724 0.000000 44 H 5.789352 4.165970 9.320092 0.000000 45 H 11.665530 9.218132 2.251074 10.132443 0.000000 46 H 8.494174 7.927734 4.779863 7.380494 4.288990 47 H 13.217110 11.093199 4.694039 11.288047 2.451718 48 H 10.537371 10.067807 6.327530 8.914762 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745625 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716376041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2429 767. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000622 -0.000003363 -0.000002379 2 9 0.000000525 -0.000002546 -0.000000315 3 9 -0.000000188 0.000001688 0.000000517 4 8 -0.000000420 0.000001620 0.000000726 5 7 0.000000111 -0.000000896 0.000003668 6 7 0.000000098 -0.000000063 -0.000001625 7 7 -0.000000027 0.000000498 0.000004232 8 7 -0.000000012 -0.000001401 0.000006470 9 7 -0.000000498 0.000002485 -0.000000828 10 6 0.000000022 0.000000166 0.000000109 11 6 0.000000138 -0.000000506 -0.000001784 12 6 0.000000190 -0.000001526 0.000001570 13 6 -0.000000094 0.000000537 0.000000265 14 6 -0.000000142 0.000001106 -0.000003253 15 6 0.000000292 -0.000001425 -0.000001947 16 6 0.000000007 -0.000000772 -0.000000182 17 6 -0.000000509 0.000002287 0.000000677 18 6 0.000000294 -0.000001342 -0.000002021 19 6 0.000000187 -0.000000491 0.000000075 20 6 -0.000000479 0.000002721 0.000000834 21 6 0.000000103 -0.000001912 0.000004592 22 6 0.000000722 -0.000003366 -0.000002389 23 6 -0.000000447 0.000001287 0.000000329 24 6 0.000000213 -0.000000550 -0.000001632 25 6 -0.000000147 0.000000383 0.000006011 26 6 0.000000344 -0.000001541 -0.000002104 27 6 -0.000000160 0.000001233 -0.000001249 28 6 0.000000136 -0.000000838 -0.000001754 29 6 -0.000000422 0.000002005 -0.000000828 30 6 -0.000000208 0.000001060 -0.000001380 31 6 -0.000000295 0.000001860 -0.000001012 32 1 0.000000337 -0.000001395 -0.000002231 33 1 0.000000320 -0.000001665 0.000001577 34 1 0.000000550 -0.000002723 0.000001192 35 1 -0.000000380 0.000002299 -0.000002725 36 1 -0.000000235 0.000001803 -0.000003108 37 1 -0.000000081 0.000000794 -0.000004570 38 1 -0.000000386 0.000001830 0.000002122 39 1 -0.000000662 0.000003391 0.000001000 40 1 0.000000296 -0.000001568 -0.000000296 41 1 -0.000000844 0.000004083 0.000001069 42 1 0.000000609 -0.000003238 0.000004126 43 1 0.000000940 -0.000004361 -0.000002594 44 1 -0.000000440 0.000001485 0.000007010 45 1 0.000000644 -0.000002963 -0.000002596 46 1 -0.000000359 0.000001980 -0.000000780 47 1 0.000000385 -0.000001566 -0.000002179 48 1 -0.000000649 0.000003414 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007010 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000064 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= 5.14D-11 DEPred=-1.83D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00225 0.00289 0.00350 0.00530 Eigenvalues --- 0.00657 0.01017 0.01312 0.01533 0.01588 Eigenvalues --- 0.01840 0.01915 0.01998 0.02114 0.02126 Eigenvalues --- 0.02172 0.02180 0.02197 0.02214 0.02219 Eigenvalues --- 0.02234 0.02239 0.02246 0.02253 0.02269 Eigenvalues --- 0.02283 0.02304 0.02314 0.02327 0.02513 Eigenvalues --- 0.02535 0.02757 0.02979 0.03917 0.04506 Eigenvalues --- 0.04940 0.04993 0.05501 0.05591 0.05683 Eigenvalues --- 0.05741 0.05864 0.06726 0.06801 0.07172 Eigenvalues --- 0.07737 0.08259 0.08544 0.09384 0.12635 Eigenvalues --- 0.14604 0.15124 0.15656 0.15968 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16034 0.16080 0.16099 0.16617 0.17303 Eigenvalues --- 0.18190 0.19058 0.20284 0.21947 0.22365 Eigenvalues --- 0.22784 0.23150 0.23468 0.24040 0.24208 Eigenvalues --- 0.24224 0.24617 0.24818 0.24853 0.25030 Eigenvalues --- 0.25066 0.25806 0.26099 0.26564 0.27341 Eigenvalues --- 0.28479 0.28654 0.29550 0.30923 0.31954 Eigenvalues --- 0.32156 0.32550 0.33584 0.34567 0.34706 Eigenvalues --- 0.34762 0.34807 0.34998 0.35133 0.35326 Eigenvalues --- 0.35514 0.35524 0.35556 0.35625 0.35669 Eigenvalues --- 0.35710 0.35737 0.35810 0.35967 0.36254 Eigenvalues --- 0.36374 0.40535 0.42224 0.42722 0.42851 Eigenvalues --- 0.43416 0.44522 0.45072 0.46286 0.46565 Eigenvalues --- 0.46957 0.47137 0.47683 0.47963 0.48118 Eigenvalues --- 0.48854 0.49377 0.49695 0.51268 0.52531 Eigenvalues --- 0.52835 0.55228 0.55743 0.56599 0.61215 Eigenvalues --- 0.64042 0.65962 1.30527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.95336141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47009 0.52991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 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3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00166 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.426114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737098 2.564727 2 9 0 -3.544776 -1.107356 1.738462 3 9 0 -7.011347 -1.099612 -1.401409 4 8 0 -0.866044 0.263481 -1.274693 5 7 0 -2.120252 2.042328 0.700331 6 7 0 1.542522 -1.025599 0.240069 7 7 0 -1.828638 2.733628 -0.426324 8 7 0 -3.467584 3.764077 0.718041 9 7 0 8.636024 0.981178 -1.648113 10 6 0 -1.556166 -0.220562 -0.145400 11 6 0 -0.890705 -1.571312 0.260463 12 6 0 -1.423954 0.804101 1.004487 13 6 0 -3.034905 -0.459609 -0.480259 14 6 0 -0.808305 -2.532562 -0.929253 15 6 0 0.475831 -1.395622 0.874105 16 6 0 -3.959173 -0.888787 0.467921 17 6 0 -3.520969 -0.258240 -1.770968 18 6 0 2.648811 -0.981812 1.064796 19 6 0 -5.295038 -1.111709 0.193893 20 6 0 -4.854974 -0.468473 -2.098796 21 6 0 -3.099371 2.671302 1.364259 22 6 0 2.405623 -1.334693 2.360987 23 6 0 -5.718578 -0.891571 -1.105068 24 6 0 3.945436 -0.568353 0.497399 25 6 0 -2.664418 3.753308 -0.371659 26 6 0 5.125014 -0.624043 1.248535 27 6 0 4.006332 -0.107686 -0.821917 28 6 0 6.332191 -0.226161 0.702679 29 6 0 5.208916 0.291825 -1.378939 30 6 0 6.379042 0.234999 -0.616895 31 6 0 7.627752 0.647656 -1.187544 32 1 0 -1.534390 -2.011851 1.025329 33 1 0 -0.367350 1.031233 1.152863 34 1 0 -1.840863 0.414378 1.931296 35 1 0 -0.152134 -2.126617 -1.698679 36 1 0 -1.796705 -2.698737 -1.361675 37 1 0 -0.410331 -3.496118 -0.604036 38 1 0 -1.061899 1.216693 -1.354005 39 1 0 -2.822825 0.065045 -2.532459 40 1 0 -5.975421 -1.444151 0.967248 41 1 0 -5.224031 -0.310132 -3.104694 42 1 0 -3.501632 2.306748 2.298569 43 1 0 3.091895 -1.375307 3.193031 44 1 0 -2.689561 4.510788 -1.142077 45 1 0 5.107728 -0.987263 2.269396 46 1 0 3.094599 -0.066099 -1.404050 47 1 0 7.240166 -0.273741 1.292407 48 1 0 5.246045 0.648927 -2.401599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621157 4.258392 6.295938 0.000000 5 N 5.098867 3.609363 6.181578 2.939057 0.000000 6 N 2.557018 5.304005 8.710259 3.123687 4.799993 7 N 5.965166 4.731235 6.519585 2.783512 1.353620 8 N 7.173652 4.977759 6.380109 4.795119 2.186329 9 N 9.344852 12.814162 15.787044 9.536447 11.060682 10 C 3.868220 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073081 6.359762 2.392442 3.842352 12 C 3.690279 2.947927 6.374278 2.407944 1.452773 13 C 5.022897 2.366911 4.131611 2.420319 2.913773 14 C 3.907557 4.078748 6.383886 2.817893 5.030543 15 C 1.746420 4.122558 7.830927 3.028297 4.311536 16 C 5.224235 1.354168 3.585332 3.732543 3.468008 17 C 6.263109 3.610770 3.609324 2.750838 3.655399 18 C 2.534896 6.231381 9.970691 4.402063 5.658817 19 C 6.523387 2.334337 2.343256 4.864554 4.503743 20 C 7.400926 4.104795 2.352579 4.138414 4.649510 21 C 5.974349 3.823176 6.096906 4.213005 1.339806 22 C 1.715954 5.987193 10.143481 5.145496 5.886051 23 C 7.484981 3.585755 1.342516 4.990992 4.981484 24 C 3.981276 7.611441 11.132780 5.194477 6.606769 25 C 7.101073 5.371564 6.595983 4.028463 2.091108 26 C 4.702331 8.697062 12.431397 6.561033 7.739763 27 C 4.972724 8.035803 11.077409 4.907425 6.668946 28 C 6.075435 9.970148 13.536621 7.480931 8.751562 29 C 6.288948 9.396969 12.299244 6.075920 7.816925 30 C 6.760022 10.287458 13.479584 7.274942 8.788602 31 C 8.189624 11.681908 14.744555 8.502926 10.026603 32 H 2.768342 2.316964 6.059562 3.303623 4.109164 33 H 3.302350 3.874600 7.430174 2.594449 2.073587 34 H 3.426764 2.292636 6.335060 3.354312 2.059989 35 H 4.375182 4.935874 6.942039 2.530218 5.197003 36 H 4.777776 3.898602 5.454472 3.106193 5.180179 37 H 3.805470 4.584563 7.067705 3.846042 5.941345 38 H 5.231095 4.596655 6.384625 0.976351 2.453993 39 H 6.480291 4.487371 4.492150 2.334598 3.854113 40 H 6.918756 2.572204 2.608138 5.835070 5.204720 41 H 8.358693 5.187642 2.592095 4.761302 5.444789 42 H 5.873670 3.460013 6.132799 4.887685 2.128966 43 H 2.451548 6.799483 11.102269 6.189625 6.712694 44 H 8.037856 6.371221 7.086725 4.624113 3.132392 45 H 4.431612 8.669610 12.663309 7.057682 7.992752 46 H 4.903115 7.418956 10.158657 3.976437 6.005711 47 H 6.773650 10.826304 14.527365 8.519932 9.660857 48 H 7.111389 9.874370 12.421813 6.227047 8.113314 6 7 8 9 10 6 N 0.000000 7 N 5.093190 0.000000 8 N 6.947706 2.248898 0.000000 9 N 7.609872 10.680496 12.642805 0.000000 10 C 3.224677 2.979999 4.502931 10.372226 0.000000 11 C 2.493755 4.459137 5.942732 10.045717 1.559517 12 C 3.568209 2.435993 3.608315 10.405325 1.545851 13 C 4.668196 3.413905 4.411651 11.817374 1.534907 14 C 3.027316 5.387649 7.030860 10.102400 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559135 16 C 5.508111 4.296596 4.685441 12.907880 2.568488 17 C 5.502004 3.690978 4.730438 12.220627 2.550360 18 C 1.380567 6.006286 7.749450 6.860024 4.441386 19 C 6.838258 5.214136 5.233317 14.207310 3.858552 20 C 6.834372 4.712677 5.270095 13.576142 3.841790 21 C 6.039706 2.196550 1.321868 12.233167 3.608798 22 C 2.310578 6.499946 7.949295 7.762347 4.818614 23 C 7.385860 5.360447 5.483226 14.486431 4.323989 24 C 2.459529 6.715375 8.589033 5.385711 5.549935 25 C 6.396133 1.319570 1.353749 11.705299 4.131713 26 C 3.743327 7.901416 9.662803 4.826437 6.836960 27 C 2.835620 6.502033 8.556953 4.827242 5.604624 28 C 4.877913 8.754092 10.581013 3.505928 7.933818 29 C 4.218914 7.509796 9.577865 3.506100 6.895687 30 C 5.071038 8.581694 10.544785 2.591169 7.962247 31 C 6.470540 9.713601 11.681174 1.157571 9.283546 32 H 3.325164 4.971262 6.098607 10.933565 2.140047 33 H 2.951502 2.743600 4.155593 9.429142 2.160037 34 H 4.047355 3.307180 3.916464 11.085964 2.190176 35 H 2.800508 5.296370 7.178650 9.321624 2.831436 36 H 4.063916 5.512394 6.991782 11.066420 2.771017 37 H 3.260309 6.391627 7.987810 10.147552 3.500365 38 H 3.788398 1.936381 4.070610 9.705240 1.941836 39 H 5.285137 3.541969 4.966317 11.529379 2.717359 40 H 7.564618 6.049106 5.785931 15.040501 4.718577 41 H 7.581925 5.288367 5.856414 13.996079 4.713669 42 H 6.386349 3.225862 2.150125 12.831841 4.018099 43 H 3.353033 7.361706 8.692848 7.728328 5.838068 44 H 7.104396 2.100426 2.150102 11.873630 4.966248 45 H 4.102478 8.320163 9.925619 5.627655 7.129275 46 H 2.456158 5.747407 7.888965 5.644798 4.820548 47 H 5.842589 9.707806 11.458175 3.488538 8.913225 48 H 4.847529 7.635367 9.765431 3.488565 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150298 3.095337 1.391945 3.818646 4.482313 17 C 3.573396 3.637195 1.393821 3.638621 4.925896 18 C 3.677314 4.447531 5.913080 4.281671 2.220235 19 C 4.428749 4.394620 2.447022 4.838496 5.817750 20 C 4.743183 4.798095 2.435651 4.690823 6.173753 21 C 4.908803 2.534344 3.634420 6.131017 5.437112 22 C 3.915861 4.591317 6.199822 4.752884 2.436930 23 C 5.063109 5.076349 2.789100 5.180206 6.522414 24 C 4.944727 5.565169 7.049311 5.337743 3.586703 25 C 5.647762 3.482865 4.230570 6.577858 6.158293 26 C 6.169480 6.707319 8.342664 6.602233 4.727625 27 C 5.224436 5.801303 7.058300 5.391872 4.123071 28 C 7.360382 7.830090 9.444381 7.679152 5.974445 29 C 6.585157 7.066689 8.326635 6.662306 5.506885 30 C 7.541999 7.989963 9.440527 7.708108 6.303167 31 C 8.921024 9.314658 10.743302 9.019289 7.718508 32 H 1.092440 2.818194 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150938 2.584238 34 H 2.763594 1.088427 2.829344 4.234781 3.124232 35 H 2.166123 4.184942 3.545959 1.089664 2.747346 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226265 2.421529 2.732430 3.781750 3.762084 39 H 3.769770 3.874665 2.128794 3.657337 4.961789 40 H 5.135178 5.076601 3.422168 5.610743 6.452106 41 H 5.629616 5.706792 3.420859 5.400961 7.035450 42 H 5.100017 2.872168 3.948728 6.410286 5.617549 43 H 4.949695 5.471054 7.202030 5.791720 3.495944 44 H 6.495764 4.466434 5.026144 7.293367 6.997884 45 H 6.352804 6.889982 8.610545 6.900634 4.854695 46 H 4.573721 5.193806 6.211204 4.641286 3.716931 47 H 8.298172 8.735652 10.428517 8.649620 6.869485 48 H 7.048102 7.490954 8.572895 6.996059 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770532 4.311566 6.817368 4.527901 4.993303 22 C 6.655311 7.304539 1.365202 8.002887 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382865 24 C 7.911156 7.809536 1.474491 9.261409 9.175915 25 C 4.891863 4.334081 7.260521 5.559532 5.060136 26 C 9.121508 9.165382 2.508653 10.484635 10.527535 27 C 8.106977 7.588388 2.483274 9.410389 8.960097 28 C 10.315346 10.158972 3.777490 11.671997 11.535149 29 C 9.426483 8.755977 3.761400 10.713391 10.118208 30 C 10.455545 9.979248 4.268881 11.779438 11.353151 31 C 11.805002 11.200670 5.702461 13.114963 12.565611 32 H 2.729753 3.852392 4.308330 3.955252 4.813362 33 H 4.129989 4.489636 3.627304 5.458382 5.741182 34 H 2.885644 4.120913 4.780935 4.156782 5.109397 35 H 4.551915 3.852935 4.097886 5.573269 5.002623 36 H 3.361490 3.016062 5.347729 4.144488 3.856220 37 H 4.532278 4.639143 4.297102 5.493856 5.581737 38 H 4.018290 2.897638 4.945036 5.073156 4.216861 39 H 3.347142 1.082491 6.631361 3.863881 2.145306 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711072 4.810475 7.082709 4.396796 5.373101 43 H 7.574991 8.343805 2.209195 8.910946 9.590543 44 H 5.775762 4.881636 7.971020 6.339228 5.513381 45 H 9.244658 9.555648 2.738132 10.608522 10.890623 46 H 7.344168 6.628521 2.670666 8.604228 7.990013 47 H 11.246477 11.188678 4.651206 12.611117 12.563065 48 H 9.763952 8.836356 4.628264 10.997766 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880874 0.000000 23 C 5.064769 8.843785 0.000000 24 C 7.802314 2.535992 9.801302 0.000000 25 C 2.091251 7.685078 5.607199 7.944947 0.000000 26 C 8.860767 3.022856 11.099302 1.399540 9.080830 27 C 7.936823 3.768115 9.760560 1.398756 7.720682 28 C 9.888748 4.404176 12.203760 2.419884 9.895926 29 C 9.067230 4.948843 10.994796 2.420110 8.659438 30 C 9.985032 5.207665 12.159765 2.794542 9.706844 31 C 11.210620 6.617583 13.435049 4.228140 10.781443 32 H 4.949339 4.215000 4.827116 5.691299 6.038675 33 H 3.193501 3.840124 6.118093 4.646335 3.874323 34 H 2.645577 4.612649 5.095261 6.041778 4.138876 35 H 6.409978 4.863142 5.732626 4.903165 6.530396 36 H 6.161572 5.777403 4.325827 6.400537 6.584978 37 H 7.010148 4.625226 5.933985 5.362618 7.595332 38 H 3.695421 5.686338 5.117754 5.629164 3.157133 39 H 4.696111 7.296694 3.367186 7.442485 4.277550 40 H 5.036490 8.496846 2.160048 9.970515 6.306266 41 H 5.777081 9.441135 2.140363 9.854992 5.525635 42 H 1.080579 6.939716 5.169995 8.183474 3.150172 43 H 7.619135 1.079313 9.814891 2.940431 8.493812 44 H 3.135821 8.508937 6.193691 8.515206 1.080719 45 H 9.031104 2.725888 11.340417 2.160181 9.479158 46 H 7.315884 4.032310 8.856799 2.142823 6.987130 47 H 10.751021 5.063623 13.193128 3.402070 10.820676 48 H 9.376441 5.889394 11.147963 3.402579 8.736891 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806136 6.143107 8.073159 7.520612 8.388543 33 H 5.737173 4.932139 6.831366 6.168589 7.019961 34 H 7.075869 6.484014 8.289669 7.789227 8.607689 35 H 6.228330 4.705065 7.171104 5.889987 7.028781 36 H 7.682952 6.378097 8.743806 7.617249 8.718047 37 H 6.505450 5.570984 7.606690 6.820918 7.747064 38 H 6.959843 5.265365 7.809248 6.338700 7.541529 39 H 8.828301 7.042243 9.714177 8.117321 9.400672 40 H 11.134242 10.228522 12.370563 11.558875 12.568286 41 H 11.231735 9.510608 12.167556 10.591835 11.879294 42 H 9.171212 8.481537 10.279425 9.667349 10.508083 43 H 2.911878 4.308464 4.245222 5.306977 5.283366 44 H 9.651378 8.140504 10.355377 8.957772 10.039808 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261688 0.000000 34 H 9.971774 2.607929 1.776995 0.000000 35 H 8.275535 3.056799 4.260238 4.741855 0.000000 36 H 10.002453 2.497681 4.720025 4.531787 1.773557 37 H 9.062126 2.474143 4.856485 4.875070 1.772128 38 H 8.709854 4.038313 2.607907 3.470404 3.481981 39 H 10.552857 4.316412 4.532601 4.583818 3.554034 40 H 13.930725 4.477546 6.132898 4.634446 6.440776 41 H 13.029242 5.793651 6.596469 6.109987 5.567822 42 H 11.780016 4.913398 3.572577 2.544427 6.844842 43 H 6.622372 5.148459 4.681891 5.396948 5.917518 44 H 11.016933 6.969713 4.771448 5.191001 7.127657 45 H 4.579729 6.834853 5.941166 7.096607 6.686546 46 H 4.594104 5.578116 4.441513 5.976135 3.856659 47 H 2.673828 8.949033 7.719892 9.129446 8.186931 48 H 2.673286 8.049713 6.655116 8.309830 6.110490 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816386 0.000000 39 H 3.172088 4.713896 2.411619 0.000000 40 H 4.945658 6.135937 6.050703 4.946158 0.000000 41 H 4.526601 6.290906 4.766492 2.496798 4.293169 42 H 6.431100 7.187107 4.525685 5.368877 4.686287 43 H 6.811404 5.584008 6.681916 8.357018 9.336759 44 H 7.267920 8.342357 3.680389 4.659995 7.120915 45 H 7.986552 6.708200 7.486705 9.330532 11.168730 46 H 5.554947 4.968862 4.350234 6.025481 9.475619 47 H 9.725728 8.515299 8.840202 10.770708 13.271297 48 H 7.866932 7.239283 6.419499 8.091027 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245797 0.000000 43 H 10.485732 7.604748 0.000000 44 H 5.789359 4.165970 9.320113 0.000000 45 H 11.665530 9.218050 2.251058 10.132346 0.000000 46 H 8.494195 7.927804 4.779873 7.380585 4.288990 47 H 13.217111 11.093129 4.694035 11.287954 2.451716 48 H 10.537392 10.067861 6.327540 8.914831 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720528419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1625 968. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000661 -0.000003429 -0.000002370 2 9 0.000000553 -0.000002581 -0.000000359 3 9 -0.000000250 0.000001681 0.000000478 4 8 -0.000000204 0.000001835 0.000000732 5 7 0.000000194 -0.000001087 0.000003231 6 7 -0.000000114 -0.000000329 -0.000001609 7 7 -0.000000083 0.000000467 0.000004255 8 7 0.000000118 -0.000001305 0.000006338 9 7 -0.000000547 0.000002484 -0.000000812 10 6 -0.000000040 0.000000165 0.000000178 11 6 0.000000176 -0.000000437 -0.000001810 12 6 0.000000310 -0.000001600 0.000001702 13 6 -0.000000162 0.000000518 0.000000426 14 6 -0.000000204 0.000001199 -0.000003199 15 6 0.000000353 -0.000001271 -0.000002051 16 6 0.000000145 -0.000000767 -0.000000198 17 6 -0.000000573 0.000002287 0.000000579 18 6 0.000000480 -0.000001482 -0.000001837 19 6 0.000000054 -0.000000486 -0.000000028 20 6 -0.000000479 0.000002719 0.000000781 21 6 0.000000062 -0.000001689 0.000004723 22 6 0.000000644 -0.000003173 -0.000002436 23 6 -0.000000364 0.000001294 0.000000457 24 6 0.000000171 -0.000000569 -0.000001670 25 6 -0.000000198 0.000000254 0.000006131 26 6 0.000000413 -0.000001531 -0.000002132 27 6 -0.000000137 0.000001305 -0.000001302 28 6 0.000000126 -0.000000835 -0.000001869 29 6 -0.000000467 0.000002005 -0.000000799 30 6 -0.000000195 0.000001023 -0.000001262 31 6 -0.000000260 0.000001870 -0.000001027 32 1 0.000000329 -0.000001451 -0.000002197 33 1 0.000000277 -0.000001630 0.000001605 34 1 0.000000491 -0.000002707 0.000001183 35 1 -0.000000386 0.000002300 -0.000002752 36 1 -0.000000258 0.000001776 -0.000003112 37 1 -0.000000054 0.000000790 -0.000004589 38 1 -0.000000424 0.000001794 0.000002033 39 1 -0.000000689 0.000003385 0.000000982 40 1 0.000000328 -0.000001561 -0.000000259 41 1 -0.000000824 0.000004080 0.000001070 42 1 0.000000550 -0.000003286 0.000004221 43 1 0.000000931 -0.000004316 -0.000002581 44 1 -0.000000462 0.000001433 0.000007078 45 1 0.000000650 -0.000003032 -0.000002566 46 1 -0.000000345 0.000002033 -0.000000783 47 1 0.000000373 -0.000001616 -0.000002166 48 1 -0.000000667 0.000003472 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007078 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000054 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -7.14D-11 DEPred=-2.43D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00268 0.00302 0.00379 0.00515 Eigenvalues --- 0.00616 0.01018 0.01283 0.01525 0.01599 Eigenvalues --- 0.01841 0.01863 0.01997 0.02112 0.02126 Eigenvalues --- 0.02172 0.02180 0.02196 0.02213 0.02218 Eigenvalues --- 0.02233 0.02238 0.02248 0.02253 0.02269 Eigenvalues --- 0.02284 0.02304 0.02314 0.02328 0.02511 Eigenvalues --- 0.02534 0.02755 0.02975 0.03902 0.04444 Eigenvalues --- 0.04938 0.04960 0.05492 0.05583 0.05680 Eigenvalues --- 0.05717 0.05892 0.06722 0.06749 0.07158 Eigenvalues --- 0.07749 0.08238 0.08569 0.09391 0.12453 Eigenvalues --- 0.14669 0.14732 0.15611 0.15967 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16033 0.16078 0.16097 0.16578 0.17281 Eigenvalues --- 0.17979 0.19021 0.20462 0.21961 0.22340 Eigenvalues --- 0.22787 0.22963 0.23428 0.23829 0.24084 Eigenvalues --- 0.24203 0.24591 0.24806 0.24851 0.25019 Eigenvalues --- 0.25046 0.25801 0.26079 0.26574 0.27405 Eigenvalues --- 0.28380 0.28633 0.29514 0.30848 0.31973 Eigenvalues --- 0.32093 0.32554 0.33804 0.34566 0.34704 Eigenvalues --- 0.34767 0.34792 0.34993 0.35148 0.35313 Eigenvalues --- 0.35515 0.35539 0.35565 0.35620 0.35660 Eigenvalues --- 0.35707 0.35754 0.35784 0.35981 0.36250 Eigenvalues --- 0.36365 0.40473 0.42243 0.42419 0.42854 Eigenvalues --- 0.43391 0.44549 0.45323 0.46198 0.46569 Eigenvalues --- 0.46886 0.47129 0.47679 0.47933 0.48122 Eigenvalues --- 0.48850 0.49412 0.49541 0.51304 0.52270 Eigenvalues --- 0.52864 0.55019 0.55362 0.56569 0.61162 Eigenvalues --- 0.64364 0.66007 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.77762135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61603 0.38397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 -0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 0.00000 -0.00000 0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 0.00000 0.00166 D86 -3.13402 0.00000 0.00000 -0.00000 0.00000 -3.13401 D87 3.13863 -0.00000 -0.00000 0.00000 -0.00000 3.13862 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D89 -3.03544 0.00000 0.00003 0.00000 0.00003 -3.03540 D90 0.10676 0.00000 0.00003 -0.00000 0.00003 0.10679 D91 0.11096 0.00000 0.00003 0.00000 0.00003 0.11099 D92 -3.03003 0.00000 0.00004 -0.00000 0.00003 -3.03000 D93 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D97 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 0.00000 0.00000 -0.00000 0.00000 0.01243 D103 0.00487 -0.00000 0.00000 -0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D105 3.13724 0.00000 -0.00000 0.00000 -0.00000 3.13724 D106 -0.00255 0.00000 -0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 -0.00000 0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.473625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737050 2.564740 2 9 0 -3.544779 -1.107369 1.738454 3 9 0 -7.011338 -1.099635 -1.401429 4 8 0 -0.866041 0.263494 -1.274684 5 7 0 -2.120269 2.042330 0.700338 6 7 0 1.542526 -1.025595 0.240071 7 7 0 -1.828661 2.733630 -0.426319 8 7 0 -3.467604 3.764076 0.718054 9 7 0 8.636038 0.981132 -1.648128 10 6 0 -1.556168 -0.220554 -0.145397 11 6 0 -0.890702 -1.571303 0.260468 12 6 0 -1.423965 0.804106 1.004493 13 6 0 -3.034904 -0.459609 -0.480262 14 6 0 -0.808299 -2.532553 -0.929246 15 6 0 0.475833 -1.395605 0.874111 16 6 0 -3.959173 -0.888797 0.467913 17 6 0 -3.520965 -0.258237 -1.770972 18 6 0 2.648813 -0.981795 1.064799 19 6 0 -5.295035 -1.111728 0.193879 20 6 0 -4.854968 -0.468479 -2.098805 21 6 0 -3.099386 2.671303 1.364270 22 6 0 2.405622 -1.334652 2.360995 23 6 0 -5.718572 -0.891587 -1.105083 24 6 0 3.945440 -0.568350 0.497397 25 6 0 -2.664443 3.753309 -0.371650 26 6 0 5.125022 -0.624067 1.248525 27 6 0 4.006336 -0.107670 -0.821914 28 6 0 6.332203 -0.226198 0.702666 29 6 0 5.208921 0.291829 -1.378939 30 6 0 6.379052 0.234977 -0.616903 31 6 0 7.627765 0.647621 -1.187556 32 1 0 -1.534385 -2.011842 1.025335 33 1 0 -0.367363 1.031244 1.152873 34 1 0 -1.840876 0.414380 1.931301 35 1 0 -0.152131 -2.126606 -1.698675 36 1 0 -1.796698 -2.698735 -1.361667 37 1 0 -0.410318 -3.496106 -0.604029 38 1 0 -1.061906 1.216704 -1.353999 39 1 0 -2.822821 0.065055 -2.532459 40 1 0 -5.975418 -1.444178 0.967231 41 1 0 -5.224022 -0.310135 -3.104704 42 1 0 -3.501642 2.306748 2.298583 43 1 0 3.091892 -1.375250 3.193042 44 1 0 -2.689591 4.510789 -1.142068 45 1 0 5.107737 -0.987302 2.269381 46 1 0 3.094600 -0.066062 -1.404041 47 1 0 7.240180 -0.273800 1.292388 48 1 0 5.246050 0.648942 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621144 4.258392 6.295940 0.000000 5 N 5.098843 3.609366 6.181580 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123689 4.800008 7 N 5.965144 4.731234 6.519579 2.783510 1.353619 8 N 7.173625 4.977766 6.380121 4.795123 2.186329 9 N 9.344852 12.814175 15.787046 9.536455 11.060722 10 C 3.868210 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073077 6.359761 2.392443 3.842351 12 C 3.690258 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913773 14 C 3.907568 4.078737 6.383879 2.817897 5.030544 15 C 1.746421 4.122558 7.830926 3.028293 4.311536 16 C 5.224231 1.354168 3.585332 3.732544 3.468010 17 C 6.263105 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231385 9.970691 4.402060 5.658826 19 C 6.523385 2.334337 2.343256 4.864555 4.503745 20 C 7.400924 4.104795 2.352578 4.138417 4.649510 21 C 5.974322 3.823186 6.096920 4.213009 1.339807 22 C 1.715954 5.987193 10.143481 5.145486 5.886042 23 C 7.484980 3.585755 1.342516 4.990995 4.981485 24 C 3.981276 7.611448 11.132780 5.194477 6.606789 25 C 7.101049 5.371565 6.595984 4.028464 2.091107 26 C 4.702330 8.697072 12.431398 6.561036 7.739795 27 C 4.972724 8.035808 11.077408 4.907425 6.668961 28 C 6.075434 9.970159 13.536624 7.480938 8.751600 29 C 6.288948 9.396976 12.299244 6.075923 7.816948 30 C 6.760021 10.287469 13.479585 7.274948 8.788635 31 C 8.189623 11.681920 14.744557 8.502934 10.026640 32 H 2.768344 2.316958 6.059564 3.303624 4.109160 33 H 3.302323 3.874602 7.430175 2.594447 2.073587 34 H 3.426744 2.292639 6.335062 3.354312 2.059989 35 H 4.375193 4.935864 6.942027 2.530221 5.197005 36 H 4.777784 3.898587 5.454463 3.106202 5.180180 37 H 3.805487 4.584554 7.067700 3.846045 5.941345 38 H 5.231081 4.596655 6.384623 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334601 3.854111 40 H 6.918754 2.572204 2.608139 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761304 5.444788 42 H 5.873642 3.460029 6.132821 4.887690 2.128966 43 H 2.451548 6.799484 11.102269 6.189612 6.712678 44 H 8.037833 6.371221 7.086722 4.624114 3.132391 45 H 4.431611 8.669621 12.663311 7.057685 7.992787 46 H 4.903115 7.418958 10.158654 3.976433 6.005713 47 H 6.773650 10.826317 14.527368 8.519940 9.660900 48 H 7.111389 9.874376 12.421812 6.227051 8.113333 6 7 8 9 10 6 N 0.000000 7 N 5.093206 0.000000 8 N 6.947721 2.248898 0.000000 9 N 7.609872 10.680543 12.642854 0.000000 10 C 3.224683 2.979996 4.502934 10.372238 0.000000 11 C 2.493755 4.459135 5.942733 10.045717 1.559517 12 C 3.568223 2.435994 3.608314 10.405355 1.545850 13 C 4.668199 3.413899 4.411656 11.817382 1.534907 14 C 3.027310 5.387649 7.030864 10.102390 2.553247 15 C 1.294893 4.904324 6.495950 8.865637 2.559134 16 C 5.508114 4.296592 4.685449 12.907889 2.568488 17 C 5.502006 3.690969 4.730444 12.220632 2.550361 18 C 1.380567 6.006296 7.749457 6.860023 4.441388 19 C 6.838260 5.214132 5.233329 14.207317 3.858552 20 C 6.834373 4.712668 5.270104 13.576145 3.841790 21 C 6.039720 2.196551 1.321868 12.233209 3.608802 22 C 2.310578 6.499938 7.949281 7.762345 4.818610 23 C 7.385861 5.360441 5.483237 14.486435 4.323990 24 C 2.459530 6.715398 8.589053 5.385711 5.549941 25 C 6.396148 1.319570 1.353749 11.705351 4.131713 26 C 3.743325 7.901452 9.662838 4.826437 6.836969 27 C 2.835623 6.502051 8.556968 4.827242 5.604629 28 C 4.877912 8.754135 10.581055 3.505928 7.933828 29 C 4.218916 7.509823 9.577889 3.506099 6.895694 30 C 5.071038 8.581733 10.544823 2.591169 7.962257 31 C 6.470541 9.713645 11.681218 1.157571 9.283558 32 H 3.325163 4.971258 6.098606 10.933563 2.140047 33 H 2.951520 2.743603 4.155590 9.429176 2.160037 34 H 4.047369 3.307180 3.916463 11.085993 2.190176 35 H 2.800504 5.296370 7.178654 9.321616 2.831435 36 H 4.063912 5.512394 6.991788 11.066412 2.771019 37 H 3.260296 6.391627 7.987813 10.147530 3.500365 38 H 3.788407 1.936381 4.070613 9.705263 1.941835 39 H 5.285139 3.541959 4.966320 11.529384 2.717360 40 H 7.564619 6.049104 5.785943 15.040508 4.718576 41 H 7.581924 5.288358 5.856422 13.996080 4.713669 42 H 6.386362 3.225862 2.150125 12.831877 4.018104 43 H 3.353033 7.361692 8.692826 7.728325 5.838061 44 H 7.104412 2.100426 2.150102 11.873688 4.966247 45 H 4.102474 8.320201 9.925658 5.627656 7.129284 46 H 2.456163 5.747409 7.888965 5.644797 4.820549 47 H 5.842587 9.707856 11.458226 3.488539 8.913237 48 H 4.847532 7.635390 9.765451 3.488565 7.219185 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488723 0.000000 16 C 3.150295 3.095338 1.391945 3.818638 4.482312 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447539 5.913081 4.281669 2.220235 19 C 4.428746 4.394621 2.447022 4.838487 5.817750 20 C 4.743184 4.798095 2.435651 4.690821 6.173753 21 C 4.908804 2.534343 3.634428 6.131020 5.437112 22 C 3.915862 4.591310 6.199820 4.752888 2.436930 23 C 5.063109 5.076350 2.789100 5.180200 6.522414 24 C 4.944727 5.565186 7.049315 5.337738 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158292 26 C 6.169477 6.707344 8.342670 6.602220 4.727623 27 C 5.224438 5.801316 7.058303 5.391872 4.123073 28 C 7.360380 7.830119 9.444389 7.679139 5.974444 29 C 6.585159 7.066708 8.326640 6.662304 5.506886 30 C 7.541999 7.989988 9.440534 7.708099 6.303167 31 C 8.921024 9.314686 10.743310 9.019279 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584238 34 H 2.763593 1.088427 2.829345 4.234780 3.124234 35 H 2.166123 4.184944 3.545953 1.089664 2.747349 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732427 3.781753 3.762084 39 H 3.769773 3.874664 2.128794 3.657343 4.961790 40 H 5.135174 5.076602 3.422168 5.610731 6.452105 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100019 2.872167 3.948741 6.410290 5.617548 43 H 4.949695 5.471042 7.202027 5.791727 3.495944 44 H 6.495764 4.466434 5.026140 7.293369 6.997884 45 H 6.352799 6.890009 8.610551 6.900616 4.854692 46 H 4.573726 5.193810 6.211204 4.641295 3.716934 47 H 8.298169 8.735684 10.428526 8.649603 6.869483 48 H 7.048106 7.490969 8.572899 6.996061 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770543 4.311574 6.817375 4.527914 4.993314 22 C 6.655311 7.304536 1.365201 8.002888 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911160 7.809537 1.474491 9.261413 9.175915 25 C 4.891864 4.334078 7.260529 5.559533 5.060133 26 C 9.121515 9.165385 2.508652 10.484640 10.527537 27 C 8.106981 7.588388 2.483274 9.410391 8.960096 28 C 10.315355 10.158977 3.777489 11.672004 11.535151 29 C 9.426488 8.755979 3.761400 10.713395 10.118208 30 C 10.455553 9.979252 4.268880 11.779443 11.353153 31 C 11.805010 11.200675 5.702461 13.114969 12.565614 32 H 2.729752 3.852396 4.308329 3.955251 4.813366 33 H 4.129990 4.489636 3.627314 5.458383 5.741182 34 H 2.885646 4.120914 4.780945 4.156784 5.109397 35 H 4.551905 3.852930 4.097886 5.573257 5.002615 36 H 3.361478 3.016066 5.347727 4.144475 3.856220 37 H 4.532272 4.639145 4.297096 5.493849 5.581737 38 H 4.018289 2.897634 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711090 4.810488 7.082714 4.396818 5.373118 43 H 7.574990 8.343801 2.209195 8.910947 9.590540 44 H 5.775760 4.881630 7.971029 6.339226 5.513375 45 H 9.244666 9.555652 2.738130 10.608528 10.890625 46 H 7.344168 6.628519 2.670667 8.604228 7.990010 47 H 11.246488 11.188684 4.651205 12.611125 12.563069 48 H 9.763956 8.836357 4.628265 10.997769 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064783 8.843785 0.000000 24 C 7.802332 2.535992 9.801304 0.000000 25 C 2.091251 7.685067 5.607199 7.944969 0.000000 26 C 8.860798 3.022856 11.099305 1.399540 9.080868 27 C 7.936836 3.768114 9.760560 1.398756 7.720698 28 C 9.888786 4.404175 12.203764 2.419884 9.895972 29 C 9.067252 4.948842 10.994797 2.420110 8.659465 30 C 9.985064 5.207663 12.159768 2.794542 9.706885 31 C 11.210658 6.617582 13.435053 4.228140 10.781491 32 H 4.949338 4.215001 4.827118 5.691298 6.038672 33 H 3.193497 3.840114 6.118094 4.646356 3.874323 34 H 2.645576 4.612645 5.095262 6.041795 4.138875 35 H 6.409982 4.863149 5.732616 4.903161 6.530399 36 H 6.161577 5.777407 4.325819 6.400532 6.584982 37 H 7.010151 4.625233 5.933981 5.362605 7.595334 38 H 3.695425 5.686331 5.117752 5.629174 3.157135 39 H 4.696117 7.296691 3.367186 7.442485 4.277545 40 H 5.036505 8.496847 2.160049 9.970519 6.306268 41 H 5.777091 9.441132 2.140363 9.854991 5.525632 42 H 1.080579 6.939702 5.170016 8.183489 3.150172 43 H 7.619115 1.079313 9.814891 2.940430 8.493794 44 H 3.135821 8.508927 6.193687 8.515230 1.080719 45 H 9.031139 2.725889 11.340420 2.160181 9.479199 46 H 7.315885 4.032309 8.856797 2.142823 6.987131 47 H 10.751066 5.063623 13.193134 3.402070 10.820729 48 H 9.376459 5.889393 11.147964 3.402579 8.736914 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388541 33 H 5.737204 4.932155 6.831400 6.168611 7.019991 34 H 7.075895 6.484027 8.289698 7.789245 8.607714 35 H 6.228320 4.705068 7.171093 5.889987 7.028774 36 H 7.682940 6.378099 8.743794 7.617249 8.718040 37 H 6.505426 5.570979 7.606664 6.820909 7.747044 38 H 6.959860 5.265373 7.809269 6.338714 7.541549 39 H 8.828304 7.042242 9.714181 8.117322 9.400675 40 H 11.134248 10.228524 12.370569 11.558878 12.568292 41 H 11.231735 9.510606 12.167557 10.591833 11.879294 42 H 9.171240 8.481548 10.279459 9.667367 10.508112 43 H 2.911879 4.308461 4.245221 5.306974 5.283363 44 H 9.651418 8.140522 10.355426 8.957802 10.039853 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339475 3.261683 0.000000 34 H 9.971801 2.607923 1.776995 0.000000 35 H 8.275528 3.056800 4.260243 4.741855 0.000000 36 H 10.002445 2.497680 4.720027 4.531784 1.773557 37 H 9.062105 2.474145 4.856485 4.875069 1.772128 38 H 8.709876 4.038313 2.607910 3.470405 3.481984 39 H 10.552861 4.316418 4.532600 4.583819 3.554034 40 H 13.930732 4.477543 6.132899 4.634448 6.440763 41 H 13.029243 5.793656 6.596468 6.109987 5.567815 42 H 11.780050 4.913398 3.572571 2.544425 6.844846 43 H 6.622370 5.148460 4.681875 5.396940 5.917526 44 H 11.016986 6.969710 4.771449 5.191000 7.127660 45 H 4.579729 6.834846 5.941199 7.096636 6.686531 46 H 4.594104 5.578120 4.441518 5.976140 3.856671 47 H 2.673828 8.949028 7.719930 9.129479 8.186917 48 H 2.673286 8.049716 6.655134 8.309845 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816388 0.000000 39 H 3.172100 4.713903 2.411614 0.000000 40 H 4.945642 6.135927 6.050702 4.946158 0.000000 41 H 4.526604 6.290909 4.766488 2.496798 4.293170 42 H 6.431106 7.187110 4.525689 5.368887 4.686311 43 H 6.811409 5.584018 6.681904 8.357013 9.336760 44 H 7.267924 8.342358 3.680390 4.659988 7.120915 45 H 7.986535 6.708168 7.486723 9.330534 11.168736 46 H 5.554958 4.968870 4.350234 6.025478 9.475619 47 H 9.725713 8.515268 8.840226 10.770713 13.271305 48 H 7.866937 7.239280 6.419511 8.091027 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485729 7.604726 0.000000 44 H 5.789351 4.165970 9.320095 0.000000 45 H 11.665530 9.218082 2.251063 10.132389 0.000000 46 H 8.494192 7.927803 4.779870 7.380587 4.288990 47 H 13.217113 11.093169 4.694036 11.288012 2.451716 48 H 10.537390 10.067875 6.327536 8.914857 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716976017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3161 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3312 2885. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000786 -0.000003700 -0.000002560 2 9 0.000000464 -0.000002509 -0.000000499 3 9 -0.000000349 0.000001684 0.000000489 4 8 -0.000000402 0.000001635 0.000000699 5 7 0.000000108 -0.000001034 0.000003668 6 7 0.000000153 -0.000000291 -0.000001723 7 7 -0.000000207 0.000000455 0.000004421 8 7 0.000000076 -0.000001050 0.000006249 9 7 -0.000000296 0.000002606 -0.000000905 10 6 -0.000000048 0.000000114 0.000000264 11 6 0.000000102 -0.000000437 -0.000001790 12 6 0.000000202 -0.000001343 0.000001594 13 6 -0.000000091 0.000000535 0.000000194 14 6 -0.000000130 0.000001218 -0.000003142 15 6 0.000000279 -0.000001125 -0.000001864 16 6 0.000000118 -0.000000839 0.000000037 17 6 -0.000000420 0.000002286 0.000000758 18 6 0.000000177 -0.000001378 -0.000002006 19 6 0.000000157 -0.000000437 0.000000055 20 6 -0.000000578 0.000002687 0.000000783 21 6 0.000000360 -0.000002189 0.000004519 22 6 0.000000714 -0.000003229 -0.000002276 23 6 -0.000000245 0.000001332 0.000000346 24 6 0.000000167 -0.000000618 -0.000001711 25 6 -0.000000272 0.000000485 0.000005930 26 6 0.000000410 -0.000001586 -0.000002063 27 6 -0.000000218 0.000001215 -0.000001135 28 6 0.000000229 -0.000000684 -0.000002029 29 6 -0.000000138 0.000002012 -0.000000787 30 6 -0.000000029 0.000001094 -0.000001363 31 6 -0.000000824 0.000001662 -0.000000800 32 1 0.000000356 -0.000001494 -0.000002264 33 1 0.000000279 -0.000001634 0.000001637 34 1 0.000000516 -0.000002751 0.000001175 35 1 -0.000000374 0.000002313 -0.000002772 36 1 -0.000000272 0.000001806 -0.000003114 37 1 -0.000000057 0.000000794 -0.000004579 38 1 -0.000000394 0.000001805 0.000002090 39 1 -0.000000651 0.000003348 0.000000957 40 1 0.000000288 -0.000001540 -0.000000277 41 1 -0.000000818 0.000004073 0.000001092 42 1 0.000000543 -0.000003296 0.000004217 43 1 0.000000902 -0.000004342 -0.000002607 44 1 -0.000000435 0.000001468 0.000007037 45 1 0.000000618 -0.000002949 -0.000002598 46 1 -0.000000390 0.000001953 -0.000000804 47 1 0.000000316 -0.000001532 -0.000002179 48 1 -0.000000679 0.000003406 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007037 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000059 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= 2.27D-12 DEPred=-1.47D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00290 0.00315 0.00377 0.00522 Eigenvalues --- 0.00635 0.01020 0.01301 0.01541 0.01589 Eigenvalues --- 0.01841 0.01856 0.02002 0.02116 0.02130 Eigenvalues --- 0.02172 0.02180 0.02201 0.02215 0.02219 Eigenvalues --- 0.02233 0.02240 0.02251 0.02254 0.02269 Eigenvalues --- 0.02288 0.02304 0.02314 0.02329 0.02506 Eigenvalues --- 0.02531 0.02823 0.02971 0.03911 0.04613 Eigenvalues --- 0.04946 0.04962 0.05512 0.05588 0.05683 Eigenvalues --- 0.05747 0.05896 0.06725 0.06750 0.07163 Eigenvalues --- 0.07766 0.08249 0.08528 0.09392 0.12607 Eigenvalues --- 0.14607 0.15004 0.15627 0.15967 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16037 0.16085 0.16097 0.16593 0.17247 Eigenvalues --- 0.18113 0.19164 0.20546 0.21951 0.22335 Eigenvalues --- 0.22782 0.23036 0.23450 0.23947 0.24120 Eigenvalues --- 0.24212 0.24614 0.24819 0.24850 0.25020 Eigenvalues --- 0.25042 0.25807 0.26077 0.26556 0.27441 Eigenvalues --- 0.28489 0.28659 0.29486 0.30753 0.31894 Eigenvalues --- 0.32008 0.32524 0.33843 0.34567 0.34703 Eigenvalues --- 0.34762 0.34790 0.34990 0.35154 0.35326 Eigenvalues --- 0.35514 0.35533 0.35567 0.35626 0.35694 Eigenvalues --- 0.35698 0.35745 0.35786 0.35976 0.36232 Eigenvalues --- 0.36369 0.40657 0.42298 0.42764 0.42846 Eigenvalues --- 0.43406 0.44397 0.45340 0.46248 0.46479 Eigenvalues --- 0.46968 0.47135 0.47680 0.47969 0.48130 Eigenvalues --- 0.48860 0.49335 0.49628 0.51174 0.52376 Eigenvalues --- 0.53095 0.54956 0.55592 0.56584 0.61293 Eigenvalues --- 0.64590 0.66423 1.30191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.96346922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28731 0.71269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 -0.00000 1.92614 A15 1.94375 0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 0.00000 -0.00000 1.94261 A26 1.90682 0.00000 -0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.041182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737075 2.564732 2 9 0 -3.544776 -1.107364 1.738458 3 9 0 -7.011344 -1.099621 -1.401416 4 8 0 -0.866043 0.263488 -1.274691 5 7 0 -2.120259 2.042328 0.700334 6 7 0 1.542524 -1.025598 0.240069 7 7 0 -1.828651 2.733627 -0.426323 8 7 0 -3.467589 3.764078 0.718052 9 7 0 8.636031 0.981156 -1.648117 10 6 0 -1.556167 -0.220559 -0.145401 11 6 0 -0.890704 -1.571309 0.260463 12 6 0 -1.423958 0.804102 1.004489 13 6 0 -3.034905 -0.459609 -0.480261 14 6 0 -0.808302 -2.532558 -0.929253 15 6 0 0.475831 -1.395615 0.874106 16 6 0 -3.959173 -0.888792 0.467917 17 6 0 -3.520968 -0.258238 -1.770970 18 6 0 2.648811 -0.981804 1.064797 19 6 0 -5.295036 -1.111718 0.193887 20 6 0 -4.854973 -0.468474 -2.098799 21 6 0 -3.099373 2.671303 1.364268 22 6 0 2.405621 -1.334673 2.360990 23 6 0 -5.718576 -0.891578 -1.105074 24 6 0 3.945437 -0.568351 0.497398 25 6 0 -2.664430 3.753308 -0.371652 26 6 0 5.125016 -0.624047 1.248534 27 6 0 4.006336 -0.107686 -0.821918 28 6 0 6.332195 -0.226171 0.702676 29 6 0 5.208920 0.291820 -1.378941 30 6 0 6.379047 0.234989 -0.616897 31 6 0 7.627759 0.647639 -1.187548 32 1 0 -1.534388 -2.011848 1.025329 33 1 0 -0.367355 1.031237 1.152865 34 1 0 -1.840867 0.414377 1.931297 35 1 0 -0.152132 -2.126612 -1.698680 36 1 0 -1.796701 -2.698735 -1.361676 37 1 0 -0.410326 -3.496113 -0.604037 38 1 0 -1.061904 1.216698 -1.354005 39 1 0 -2.822825 0.065051 -2.532459 40 1 0 -5.975419 -1.444164 0.967241 41 1 0 -5.224030 -0.310131 -3.104698 42 1 0 -3.501629 2.306749 2.298582 43 1 0 3.091892 -1.375278 3.193036 44 1 0 -2.689577 4.510788 -1.142071 45 1 0 5.107729 -0.987268 2.269394 46 1 0 3.094602 -0.066094 -1.404051 47 1 0 7.240170 -0.273756 1.292404 48 1 0 5.246051 0.648922 -2.401601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621151 4.258392 6.295939 0.000000 5 N 5.098852 3.609364 6.181579 2.939057 0.000000 6 N 2.557018 5.304006 8.710259 3.123689 4.799999 7 N 5.965154 4.731233 6.519579 2.783511 1.353620 8 N 7.173634 4.977763 6.380118 4.795122 2.186329 9 N 9.344852 12.814167 15.787047 9.536452 11.060700 10 C 3.868214 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359762 2.392442 3.842351 12 C 3.690266 2.947928 6.374278 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907563 4.078743 6.383884 2.817895 5.030543 15 C 1.746420 4.122557 7.830926 3.028296 4.311535 16 C 5.224231 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231381 9.970691 4.402062 5.658819 19 C 6.523383 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974331 3.823182 6.096917 4.213009 1.339807 22 C 1.715954 5.987190 10.143480 5.145491 5.886043 23 C 7.484978 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611443 11.132781 5.194478 6.606777 25 C 7.101059 5.371564 6.595983 4.028464 2.091107 26 C 4.702330 8.697063 12.431397 6.561034 7.739773 27 C 4.972724 8.035805 11.077410 4.907428 6.668956 28 C 6.075434 9.970150 13.536623 7.480934 8.751575 29 C 6.288949 9.396972 12.299247 6.075924 7.816939 30 C 6.760022 10.287462 13.479586 7.274946 8.788616 31 C 8.189623 11.681912 14.744558 8.502931 10.026620 32 H 2.768343 2.316960 6.059562 3.303623 4.109162 33 H 3.302335 3.874601 7.430175 2.594447 2.073587 34 H 3.426750 2.292638 6.335061 3.354312 2.059989 35 H 4.375188 4.935870 6.942036 2.530220 5.197004 36 H 4.777781 3.898596 5.454470 3.106196 5.180179 37 H 3.805480 4.584559 7.067703 3.846043 5.941345 38 H 5.231089 4.596655 6.384623 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854112 40 H 6.918752 2.572204 2.608139 5.835071 5.204721 41 H 8.358691 5.187642 2.592095 4.761304 5.444789 42 H 5.873650 3.460024 6.132816 4.887689 2.128966 43 H 2.451548 6.799480 11.102268 6.189619 6.712682 44 H 8.037843 6.371220 7.086721 4.624114 3.132391 45 H 4.431611 8.669611 12.663309 7.057682 7.992760 46 H 4.903115 7.418959 10.158658 3.976439 6.005719 47 H 6.773650 10.826306 14.527366 8.519935 9.660870 48 H 7.111389 9.874374 12.421816 6.227052 8.113329 6 7 8 9 10 6 N 0.000000 7 N 5.093199 0.000000 8 N 6.947712 2.248898 0.000000 9 N 7.609872 10.680520 12.642826 0.000000 10 C 3.224680 2.979996 4.502934 10.372232 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568215 2.435994 3.608314 10.405337 1.545850 13 C 4.668198 3.413900 4.411655 11.817379 1.534907 14 C 3.027313 5.387648 7.030864 10.102395 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559134 16 C 5.508112 4.296592 4.685447 12.907884 2.568488 17 C 5.502006 3.690971 4.730444 12.220631 2.550360 18 C 1.380567 6.006291 7.749450 6.860023 4.441387 19 C 6.838259 5.214131 5.233325 14.207313 3.858552 20 C 6.834374 4.712670 5.270103 13.576146 3.841790 21 C 6.039711 2.196551 1.321868 12.233183 3.608801 22 C 2.310578 6.499941 7.949283 7.762346 4.818611 23 C 7.385861 5.360441 5.483234 14.486434 4.323990 24 C 2.459530 6.715387 8.589039 5.385711 5.549937 25 C 6.396140 1.319570 1.353749 11.705325 4.131713 26 C 3.743326 7.901430 9.662811 4.826437 6.836963 27 C 2.835621 6.502047 8.556963 4.827242 5.604628 28 C 4.877913 8.754111 10.581025 3.505928 7.933822 29 C 4.218915 7.509814 9.577879 3.506099 6.895691 30 C 5.071038 8.581714 10.544800 2.591169 7.962252 31 C 6.470540 9.713624 11.681192 1.157571 9.283552 32 H 3.325163 4.971259 6.098607 10.933564 2.140047 33 H 2.951509 2.743602 4.155591 9.429156 2.160037 34 H 4.047360 3.307180 3.916463 11.085975 2.190176 35 H 2.800506 5.296370 7.178654 9.321620 2.831436 36 H 4.063914 5.512392 6.991787 11.066416 2.771018 37 H 3.260304 6.391626 7.987812 10.147543 3.500365 38 H 3.788404 1.936381 4.070613 9.705253 1.941836 39 H 5.285140 3.541962 4.966321 11.529384 2.717360 40 H 7.564618 6.049103 5.785938 15.040504 4.718577 41 H 7.581926 5.288360 5.856422 13.996083 4.713669 42 H 6.386353 3.225862 2.150125 12.831852 4.018104 43 H 3.353033 7.361698 8.692831 7.728327 5.838064 44 H 7.104405 2.100426 2.150102 11.873660 4.966247 45 H 4.102477 8.320175 9.925625 5.627655 7.129277 46 H 2.456161 5.747418 7.888973 5.644797 4.820552 47 H 5.842589 9.707826 11.458189 3.488538 8.913229 48 H 4.847530 7.635387 9.765447 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877587 2.488723 0.000000 16 C 3.150296 3.095337 1.391945 3.818643 4.482312 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447532 5.913080 4.281671 2.220235 19 C 4.428747 4.394621 2.447022 4.838493 5.817749 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908804 2.534343 3.634426 6.131020 5.437110 22 C 3.915861 4.591310 6.199820 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180204 6.522414 24 C 4.944727 5.565175 7.049313 5.337741 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158292 26 C 6.169479 6.707326 8.342666 6.602229 4.727624 27 C 5.224436 5.801311 7.058303 5.391870 4.123072 28 C 7.360381 7.830099 9.444384 7.679148 5.974444 29 C 6.585158 7.066699 8.326639 6.662304 5.506885 30 C 7.541999 7.989973 9.440531 7.708104 6.303167 31 C 8.921024 9.314670 10.743307 9.019284 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584237 34 H 2.763593 1.088427 2.829345 4.234780 3.124231 35 H 2.166123 4.184943 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781751 3.762085 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135176 5.076602 3.422168 5.610738 6.452105 41 H 5.629617 5.706792 3.420859 5.400962 7.035451 42 H 5.100019 2.872167 3.948739 6.410290 5.617546 43 H 4.949695 5.471045 7.202027 5.791725 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352803 6.889987 8.610546 6.900629 4.854694 46 H 4.573723 5.193813 6.211207 4.641287 3.716933 47 H 8.298171 8.735661 10.428520 8.649615 6.869484 48 H 7.048104 7.490964 8.572900 6.996057 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770540 4.311574 6.817367 4.527910 4.993313 22 C 6.655309 7.304538 1.365202 8.002885 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809538 1.474491 9.261411 9.175917 25 C 4.891863 4.334080 7.260524 5.559532 5.060134 26 C 9.121509 9.165384 2.508653 10.484636 10.527536 27 C 8.106980 7.588390 2.483274 9.410391 8.960100 28 C 10.315349 10.158975 3.777490 11.671999 11.535151 29 C 9.426487 8.755981 3.761400 10.713394 10.118211 30 C 10.455549 9.979252 4.268880 11.779441 11.353154 31 C 11.805006 11.200674 5.702461 13.114966 12.565615 32 H 2.729752 3.852394 4.308329 3.955251 4.813363 33 H 4.129990 4.489636 3.627306 5.458382 5.741182 34 H 2.885645 4.120914 4.780937 4.156783 5.109397 35 H 4.551912 3.852935 4.097886 5.573266 5.002623 36 H 3.361486 3.016064 5.347729 4.144484 3.856221 37 H 4.532275 4.639144 4.297101 5.493853 5.581738 38 H 4.018289 2.897635 4.945040 5.073154 4.216859 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711086 4.810486 7.082706 4.396813 5.373115 43 H 7.574988 8.343803 2.209195 8.910944 9.590541 44 H 5.775759 4.881632 7.971024 6.339225 5.513377 45 H 9.244659 9.555650 2.738131 10.608522 10.890624 46 H 7.344170 6.628524 2.670667 8.604230 7.990015 47 H 11.246480 11.188681 4.651205 12.611119 12.563067 48 H 9.763956 8.836360 4.628265 10.997770 10.167151 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064779 8.843784 0.000000 24 C 7.802319 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607198 7.944957 0.000000 26 C 8.860773 3.022856 11.099303 1.399540 9.080843 27 C 7.936831 3.768115 9.760562 1.398756 7.720695 28 C 9.888758 4.404175 12.203762 2.419884 9.895944 29 C 9.067242 4.948843 10.994799 2.420110 8.659456 30 C 9.985044 5.207664 12.159768 2.794542 9.706864 31 C 11.210635 6.617583 13.435053 4.228140 10.781466 32 H 4.949339 4.215001 4.827116 5.691299 6.038673 33 H 3.193498 3.840116 6.118094 4.646342 3.874323 34 H 2.645576 4.612643 5.095262 6.041783 4.138875 35 H 6.409982 4.863146 5.732624 4.903163 6.530398 36 H 6.161577 5.777406 4.325825 6.400535 6.584979 37 H 7.010151 4.625232 5.933983 5.362613 7.595333 38 H 3.695425 5.686335 5.117752 5.629171 3.157134 39 H 4.696117 7.296693 3.367186 7.442487 4.277548 40 H 5.036500 8.496844 2.160048 9.970516 6.306266 41 H 5.777090 9.441134 2.140363 9.854994 5.525633 42 H 1.080579 6.939702 5.170011 8.183475 3.150172 43 H 7.619118 1.079313 9.814889 2.940431 8.493800 44 H 3.135821 8.508931 6.193687 8.515218 1.080719 45 H 9.031108 2.725888 11.340417 2.160181 9.479169 46 H 7.315891 4.032310 8.856801 2.142823 6.987141 47 H 10.751032 5.063623 13.193130 3.402070 10.820694 48 H 9.376454 5.889394 11.147967 3.402579 8.736911 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143108 8.073157 7.520612 8.388542 33 H 5.737182 4.932148 6.831377 6.168600 7.019972 34 H 7.075876 6.484021 8.289678 7.789236 8.607698 35 H 6.228327 4.705064 7.171100 5.889985 7.028777 36 H 7.682948 6.378096 8.743802 7.617247 8.718044 37 H 6.505443 5.570980 7.606682 6.820912 7.747056 38 H 6.959851 5.265374 7.809258 6.338711 7.541541 39 H 8.828304 7.042246 9.714181 8.117325 9.400676 40 H 11.134243 10.228523 12.370564 11.558877 12.568289 41 H 11.231737 9.510610 12.167558 10.591838 11.879297 42 H 9.171214 8.481542 10.279431 9.667357 10.508091 43 H 2.911878 4.308463 4.245221 5.306976 5.283365 44 H 9.651393 8.140519 10.355397 8.957794 10.039832 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339456 3.261686 0.000000 34 H 9.971784 2.607926 1.776995 0.000000 35 H 8.275531 3.056800 4.260239 4.741855 0.000000 36 H 10.002449 2.497681 4.720025 4.531786 1.773557 37 H 9.062117 2.474144 4.856485 4.875069 1.772128 38 H 8.709867 4.038314 2.607909 3.470405 3.481983 39 H 10.552862 4.316415 4.532601 4.583819 3.554037 40 H 13.930728 4.477543 6.132898 4.634447 6.440772 41 H 13.029246 5.793653 6.596469 6.109987 5.567822 42 H 11.780026 4.913399 3.572572 2.544425 6.844846 43 H 6.622371 5.148460 4.681880 5.396940 5.917522 44 H 11.016960 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834850 5.941174 7.096612 6.686542 46 H 4.594104 5.578118 4.441520 5.976141 3.856660 47 H 2.673828 8.949031 7.719903 9.129455 8.186927 48 H 2.673286 8.049714 6.655127 8.309839 6.110488 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172093 4.713900 2.411615 0.000000 40 H 4.945653 6.135932 6.050702 4.946158 0.000000 41 H 4.526603 6.290908 4.766489 2.496798 4.293170 42 H 6.431107 7.187110 4.525689 5.368887 4.686304 43 H 6.811408 5.584016 6.681911 8.357016 9.336757 44 H 7.267921 8.342358 3.680390 4.659991 7.120913 45 H 7.986547 6.708192 7.486712 9.330534 11.168729 46 H 5.554948 4.968861 4.350242 6.025484 9.475621 47 H 9.725723 8.515290 8.840213 10.770712 13.271298 48 H 7.866931 7.239278 6.419511 8.091032 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245811 0.000000 43 H 10.485730 7.604728 0.000000 44 H 5.789354 4.165970 9.320102 0.000000 45 H 11.665531 9.218050 2.251059 10.132359 0.000000 46 H 8.494198 7.927808 4.779872 7.380597 4.288990 47 H 13.217114 11.093135 4.694035 11.287976 2.451716 48 H 10.537396 10.067871 6.327539 8.914854 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719419311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3253 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000765 -0.000003545 -0.000002479 2 9 0.000000511 -0.000002547 -0.000000401 3 9 -0.000000310 0.000001677 0.000000477 4 8 -0.000000360 0.000001670 0.000000734 5 7 0.000000152 -0.000001055 0.000003528 6 7 0.000000084 -0.000000387 -0.000001774 7 7 -0.000000166 0.000000550 0.000004292 8 7 0.000000092 -0.000001191 0.000006289 9 7 -0.000000442 0.000002509 -0.000000843 10 6 -0.000000027 0.000000123 0.000000226 11 6 0.000000145 -0.000000454 -0.000001818 12 6 0.000000271 -0.000001520 0.000001613 13 6 -0.000000065 0.000000534 0.000000324 14 6 -0.000000164 0.000001243 -0.000003125 15 6 0.000000199 -0.000001179 -0.000001910 16 6 0.000000130 -0.000000786 -0.000000140 17 6 -0.000000478 0.000002300 0.000000687 18 6 0.000000424 -0.000001375 -0.000001875 19 6 0.000000077 -0.000000474 -0.000000009 20 6 -0.000000511 0.000002714 0.000000771 21 6 0.000000154 -0.000001876 0.000004619 22 6 0.000000644 -0.000003182 -0.000002364 23 6 -0.000000298 0.000001288 0.000000450 24 6 0.000000132 -0.000000589 -0.000001731 25 6 -0.000000222 0.000000357 0.000006017 26 6 0.000000334 -0.000001613 -0.000002094 27 6 -0.000000210 0.000001245 -0.000001075 28 6 0.000000227 -0.000000802 -0.000001880 29 6 -0.000000398 0.000002046 -0.000000879 30 6 -0.000000160 0.000001019 -0.000001259 31 6 -0.000000353 0.000001856 -0.000001017 32 1 0.000000344 -0.000001488 -0.000002254 33 1 0.000000275 -0.000001620 0.000001632 34 1 0.000000508 -0.000002728 0.000001185 35 1 -0.000000382 0.000002302 -0.000002773 36 1 -0.000000272 0.000001791 -0.000003116 37 1 -0.000000046 0.000000788 -0.000004586 38 1 -0.000000413 0.000001803 0.000002089 39 1 -0.000000677 0.000003377 0.000000965 40 1 0.000000314 -0.000001557 -0.000000277 41 1 -0.000000817 0.000004081 0.000001087 42 1 0.000000564 -0.000003317 0.000004215 43 1 0.000000900 -0.000004325 -0.000002596 44 1 -0.000000442 0.000001456 0.000007046 45 1 0.000000640 -0.000002991 -0.000002610 46 1 -0.000000371 0.000002012 -0.000000794 47 1 0.000000355 -0.000001587 -0.000002192 48 1 -0.000000658 0.000003447 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007046 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000022 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 19 20 70 DE= -1.36D-12 DEPred=-2.04D-11 R= 6.68D-02 Trust test= 6.68D-02 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00254 0.00303 0.00365 0.00526 Eigenvalues --- 0.00627 0.01017 0.01304 0.01524 0.01600 Eigenvalues --- 0.01840 0.01874 0.02002 0.02112 0.02125 Eigenvalues --- 0.02172 0.02181 0.02194 0.02213 0.02218 Eigenvalues --- 0.02232 0.02238 0.02248 0.02254 0.02269 Eigenvalues --- 0.02283 0.02303 0.02314 0.02329 0.02501 Eigenvalues --- 0.02532 0.02774 0.02971 0.03894 0.04527 Eigenvalues --- 0.04944 0.04953 0.05491 0.05582 0.05684 Eigenvalues --- 0.05724 0.05890 0.06727 0.06758 0.07162 Eigenvalues --- 0.07707 0.08218 0.08598 0.09380 0.12458 Eigenvalues --- 0.14497 0.14734 0.15633 0.15968 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16032 0.16080 0.16097 0.16622 0.17289 Eigenvalues --- 0.17945 0.19071 0.20430 0.21959 0.22289 Eigenvalues --- 0.22769 0.22796 0.23431 0.23865 0.24099 Eigenvalues --- 0.24232 0.24619 0.24811 0.24851 0.25018 Eigenvalues --- 0.25044 0.25803 0.26068 0.26573 0.27440 Eigenvalues --- 0.28231 0.28707 0.29484 0.30834 0.31965 Eigenvalues --- 0.32063 0.32520 0.33917 0.34566 0.34700 Eigenvalues --- 0.34769 0.34803 0.34996 0.35146 0.35306 Eigenvalues --- 0.35515 0.35535 0.35567 0.35604 0.35643 Eigenvalues --- 0.35707 0.35750 0.35778 0.35983 0.36234 Eigenvalues --- 0.36415 0.40558 0.42155 0.42292 0.42849 Eigenvalues --- 0.43376 0.44420 0.45217 0.46167 0.46520 Eigenvalues --- 0.46886 0.47133 0.47687 0.47906 0.48122 Eigenvalues --- 0.48840 0.49392 0.49494 0.51305 0.52295 Eigenvalues --- 0.52788 0.54966 0.55322 0.56577 0.61277 Eigenvalues --- 0.64632 0.66159 1.30071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.39019780D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80004 0.19996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 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 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.884738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737065 2.564735 2 9 0 -3.544778 -1.107365 1.738456 3 9 0 -7.011340 -1.099628 -1.401425 4 8 0 -0.866042 0.263493 -1.274686 5 7 0 -2.120265 2.042330 0.700338 6 7 0 1.542526 -1.025596 0.240070 7 7 0 -1.828657 2.733631 -0.426317 8 7 0 -3.467602 3.764075 0.718055 9 7 0 8.636036 0.981140 -1.648124 10 6 0 -1.556168 -0.220555 -0.145398 11 6 0 -0.890702 -1.571304 0.260466 12 6 0 -1.423962 0.804105 1.004493 13 6 0 -3.034904 -0.459608 -0.480261 14 6 0 -0.808300 -2.532553 -0.929251 15 6 0 0.475832 -1.395610 0.874108 16 6 0 -3.959173 -0.888793 0.467915 17 6 0 -3.520965 -0.258237 -1.770971 18 6 0 2.648813 -0.981800 1.064798 19 6 0 -5.295036 -1.111722 0.193882 20 6 0 -4.854969 -0.468476 -2.098803 21 6 0 -3.099384 2.671300 1.364270 22 6 0 2.405623 -1.334664 2.360992 23 6 0 -5.718573 -0.891582 -1.105080 24 6 0 3.945440 -0.568351 0.497397 25 6 0 -2.664440 3.753309 -0.371648 26 6 0 5.125019 -0.624051 1.248531 27 6 0 4.006337 -0.107685 -0.821919 28 6 0 6.332199 -0.226179 0.702672 29 6 0 5.208923 0.291817 -1.378943 30 6 0 6.379051 0.234981 -0.616901 31 6 0 7.627763 0.647627 -1.187554 32 1 0 -1.534386 -2.011845 1.025332 33 1 0 -0.367360 1.031242 1.152871 34 1 0 -1.840871 0.414379 1.931301 35 1 0 -0.152131 -2.126606 -1.698677 36 1 0 -1.796699 -2.698732 -1.361672 37 1 0 -0.410322 -3.496108 -0.604035 38 1 0 -1.061906 1.216703 -1.354000 39 1 0 -2.822821 0.065054 -2.532459 40 1 0 -5.975419 -1.444171 0.967234 41 1 0 -5.224024 -0.310133 -3.104702 42 1 0 -3.501641 2.306745 2.298582 43 1 0 3.091893 -1.375268 3.193038 44 1 0 -2.689588 4.510790 -1.142066 45 1 0 5.107732 -0.987273 2.269391 46 1 0 3.094604 -0.066090 -1.404050 47 1 0 7.240174 -0.273768 1.292399 48 1 0 5.246053 0.648919 -2.401603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098850 3.609364 6.181579 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123689 4.800005 7 N 5.965151 4.731233 6.519579 2.783511 1.353620 8 N 7.173633 4.977761 6.380116 4.795122 2.186329 9 N 9.344852 12.814173 15.787046 9.536455 11.060715 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392442 3.842352 12 C 3.690264 2.947929 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913773 14 C 3.907565 4.078742 6.383880 2.817896 5.030544 15 C 1.746420 4.122559 7.830926 3.028294 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231385 9.970692 4.402062 5.658825 19 C 6.523385 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974330 3.823180 6.096915 4.213008 1.339807 22 C 1.715954 5.987194 10.143481 5.145489 5.886045 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611447 11.132780 5.194478 6.606786 25 C 7.101057 5.371563 6.595982 4.028464 2.091107 26 C 4.702330 8.697069 12.431398 6.561035 7.739783 27 C 4.972724 8.035809 11.077409 4.907429 6.668965 28 C 6.075434 9.970156 13.536623 7.480936 8.751588 29 C 6.288949 9.396977 12.299245 6.075926 7.816950 30 C 6.760022 10.287467 13.479585 7.274948 8.788629 31 C 8.189623 11.681918 14.744557 8.502933 10.026633 32 H 2.768343 2.316961 6.059564 3.303623 4.109161 33 H 3.302332 3.874602 7.430175 2.594447 2.073587 34 H 3.426749 2.292639 6.335063 3.354312 2.059989 35 H 4.375189 4.935868 6.942031 2.530220 5.197005 36 H 4.777782 3.898593 5.454465 3.106198 5.180179 37 H 3.805483 4.584558 7.067700 3.846044 5.941345 38 H 5.231086 4.596655 6.384622 0.976351 2.453995 39 H 6.480288 4.487371 4.492150 2.334599 3.854112 40 H 6.918755 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873649 3.460022 6.132815 4.887689 2.128966 43 H 2.451548 6.799485 11.102269 6.189616 6.712684 44 H 8.037841 6.371218 7.086720 4.624114 3.132391 45 H 4.431611 8.669617 12.663310 7.057683 7.992770 46 H 4.903115 7.418962 10.158656 3.976440 6.005726 47 H 6.773650 10.826313 14.527367 8.519936 9.660883 48 H 7.111389 9.874378 12.421814 6.227054 8.113340 6 7 8 9 10 6 N 0.000000 7 N 5.093204 0.000000 8 N 6.947718 2.248898 0.000000 9 N 7.609872 10.680535 12.642847 0.000000 10 C 3.224682 2.979997 4.502933 10.372236 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568220 2.435994 3.608314 10.405348 1.545851 13 C 4.668199 3.413900 4.411654 11.817381 1.534907 14 C 3.027311 5.387649 7.030862 10.102391 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559134 16 C 5.508114 4.296593 4.685445 12.907887 2.568488 17 C 5.502005 3.690972 4.730442 12.220631 2.550360 18 C 1.380567 6.006296 7.749457 6.860023 4.441388 19 C 6.838260 5.214132 5.233323 14.207316 3.858552 20 C 6.834372 4.712670 5.270101 13.576145 3.841790 21 C 6.039718 2.196551 1.321868 12.233202 3.608801 22 C 2.310578 6.499942 7.949286 7.762346 4.818611 23 C 7.385861 5.360442 5.483232 14.486434 4.323990 24 C 2.459530 6.715395 8.589050 5.385711 5.549940 25 C 6.396146 1.319570 1.353749 11.705343 4.131713 26 C 3.743326 7.901440 9.662825 4.826437 6.836966 27 C 2.835621 6.502056 8.556974 4.827242 5.604631 28 C 4.877913 8.754122 10.581042 3.505928 7.933825 29 C 4.218915 7.509825 9.577894 3.506099 6.895695 30 C 5.071038 8.581727 10.544817 2.591169 7.962256 31 C 6.470540 9.713638 11.681211 1.157571 9.283555 32 H 3.325163 4.971259 6.098606 10.933563 2.140047 33 H 2.951517 2.743602 4.155591 9.429168 2.160037 34 H 4.047365 3.307180 3.916463 11.085986 2.190176 35 H 2.800504 5.296371 7.178654 9.321616 2.831436 36 H 4.063912 5.512393 6.991785 11.066412 2.771018 37 H 3.260300 6.391627 7.987811 10.147535 3.500365 38 H 3.788407 1.936381 4.070613 9.705260 1.941835 39 H 5.285138 3.541962 4.966320 11.529383 2.717360 40 H 7.564619 6.049103 5.785936 15.040507 4.718577 41 H 7.581924 5.288361 5.856420 13.996080 4.713669 42 H 6.386359 3.225862 2.150125 12.831871 4.018102 43 H 3.353033 7.361698 8.692834 7.728326 5.838063 44 H 7.104410 2.100426 2.150102 11.873680 4.966247 45 H 4.102476 8.320184 9.925639 5.627655 7.129279 46 H 2.456161 5.747425 7.888981 5.644797 4.820554 47 H 5.842588 9.707838 11.458207 3.488538 8.913233 48 H 4.847530 7.635398 9.765462 3.488565 7.219187 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677314 4.447537 5.913081 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838490 5.817750 20 C 4.743183 4.798095 2.435651 4.690821 6.173753 21 C 4.908804 2.534343 3.634425 6.131019 5.437112 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063109 5.076351 2.789100 5.180201 6.522414 24 C 4.944727 5.565182 7.049315 5.337739 3.586704 25 C 5.647762 3.482865 4.230568 6.577860 6.158293 26 C 6.169479 6.707334 8.342668 6.602226 4.727624 27 C 5.224437 5.801318 7.058304 5.391868 4.123072 28 C 7.360381 7.830109 9.444386 7.679144 5.974444 29 C 6.585158 7.066708 8.326640 6.662301 5.506886 30 C 7.541999 7.989983 9.440533 7.708100 6.303167 31 C 8.921024 9.314680 10.743309 9.019280 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829346 4.234781 3.124233 35 H 2.166123 4.184943 3.545956 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769772 3.874665 2.128794 3.657340 4.961789 40 H 5.135175 5.076602 3.422168 5.610735 6.452106 41 H 5.629616 5.706792 3.420859 5.400959 7.035450 42 H 5.100018 2.872167 3.948737 6.410288 5.617548 43 H 4.949695 5.471046 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997885 45 H 6.352802 6.889995 8.610548 6.900626 4.854694 46 H 4.573723 5.193818 6.211208 4.641285 3.716933 47 H 8.298171 8.735671 10.428523 8.649611 6.869484 48 H 7.048104 7.490973 8.572901 6.996054 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770538 4.311572 6.817374 4.527909 4.993311 22 C 6.655311 7.304537 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911160 7.809537 1.474491 9.261412 9.175916 25 C 4.891862 4.334078 7.260529 5.559531 5.060133 26 C 9.121513 9.165384 2.508653 10.484639 10.527536 27 C 8.106982 7.588389 2.483274 9.410392 8.960098 28 C 10.315353 10.158975 3.777490 11.672002 11.535150 29 C 9.426489 8.755980 3.761400 10.713395 10.118209 30 C 10.455552 9.979251 4.268880 11.779443 11.353153 31 C 11.805009 11.200674 5.702461 13.114968 12.565614 32 H 2.729753 3.852395 4.308330 3.955252 4.813364 33 H 4.129991 4.489636 3.627312 5.458383 5.741182 34 H 2.885647 4.120915 4.780942 4.156785 5.109399 35 H 4.551909 3.852931 4.097885 5.573261 5.002618 36 H 3.361482 3.016063 5.347727 4.144479 3.856218 37 H 4.532274 4.639143 4.297098 5.493851 5.581736 38 H 4.018289 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711084 4.810485 7.082714 4.396811 5.373113 43 H 7.574991 8.343802 2.209195 8.910947 9.590541 44 H 5.775758 4.881631 7.971029 6.339224 5.513376 45 H 9.244663 9.555650 2.738131 10.608525 10.890624 46 H 7.344172 6.628522 2.670667 8.604230 7.990012 47 H 11.246484 11.188681 4.651205 12.611122 12.563067 48 H 9.763958 8.836359 4.628265 10.997770 10.167148 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064778 8.843785 0.000000 24 C 7.802329 2.535992 9.801304 0.000000 25 C 2.091251 7.685072 5.607197 7.944966 0.000000 26 C 8.860786 3.022856 11.099304 1.399540 9.080855 27 C 7.936842 3.768115 9.760561 1.398756 7.720705 28 C 9.888774 4.404176 12.203763 2.419884 9.895958 29 C 9.067255 4.948843 10.994798 2.420110 8.659469 30 C 9.985059 5.207664 12.159768 2.794542 9.706879 31 C 11.210652 6.617583 13.435053 4.228140 10.781484 32 H 4.949338 4.215001 4.827117 5.691298 6.038673 33 H 3.193499 3.840118 6.118094 4.646352 3.874323 34 H 2.645576 4.612646 5.095263 6.041791 4.138875 35 H 6.409981 4.863146 5.732619 4.903161 6.530399 36 H 6.161574 5.777406 4.325821 6.400533 6.584979 37 H 7.010150 4.625231 5.933981 5.362608 7.595333 38 H 3.695425 5.686334 5.117751 5.629174 3.157135 39 H 4.696116 7.296691 3.367186 7.442485 4.277547 40 H 5.036499 8.496847 2.160048 9.970519 6.306265 41 H 5.777089 9.441133 2.140363 9.854991 5.525632 42 H 1.080579 6.939706 5.170009 8.183486 3.150172 43 H 7.619122 1.079313 9.814891 2.940431 8.493801 44 H 3.135821 8.508932 6.193686 8.515227 1.080719 45 H 9.031121 2.725888 11.340419 2.160181 9.479180 46 H 7.315899 4.032309 8.856800 2.142823 6.987148 47 H 10.751048 5.063623 13.193132 3.402070 10.820710 48 H 9.376467 5.889394 11.147966 3.402579 8.736925 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143108 8.073157 7.520612 8.388542 33 H 5.737192 4.932157 6.831389 6.168610 7.019984 34 H 7.075884 6.484028 8.289687 7.789245 8.607708 35 H 6.228324 4.705062 7.171097 5.889982 7.028774 36 H 7.682945 6.378095 8.743799 7.617245 8.718041 37 H 6.505437 5.570975 7.606674 6.820906 7.747049 38 H 6.959855 5.265378 7.809263 6.338716 7.541547 39 H 8.828302 7.042244 9.714179 8.117323 9.400675 40 H 11.134246 10.228525 12.370568 11.558879 12.568291 41 H 11.231735 9.510607 12.167556 10.591834 11.879294 42 H 9.171228 8.481553 10.279447 9.667370 10.508107 43 H 2.911878 4.308463 4.245221 5.306976 5.283365 44 H 9.651405 8.140529 10.355412 8.957807 10.039847 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339468 3.261686 0.000000 34 H 9.971795 2.607925 1.776995 0.000000 35 H 8.275528 3.056800 4.260241 4.741855 0.000000 36 H 10.002445 2.497681 4.720026 4.531786 1.773557 37 H 9.062110 2.474144 4.856486 4.875069 1.772128 38 H 8.709873 4.038313 2.607909 3.470405 3.481983 39 H 10.552861 4.316416 4.532600 4.583819 3.554034 40 H 13.930731 4.477544 6.132899 4.634448 6.440768 41 H 13.029243 5.793654 6.596468 6.109989 5.567817 42 H 11.780044 4.913397 3.572573 2.544425 6.844845 43 H 6.622371 5.148460 4.681881 5.396942 5.917523 44 H 11.016978 6.969710 4.771449 5.191000 7.127660 45 H 4.579729 6.834849 5.941183 7.096621 6.686539 46 H 4.594104 5.578118 4.441528 5.976147 3.856659 47 H 2.673828 8.949030 7.719915 9.129465 8.186923 48 H 2.673286 8.049714 6.655138 8.309847 6.110486 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172094 4.713899 2.411614 0.000000 40 H 4.945647 6.135930 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431103 7.187109 4.525688 5.368885 4.686303 43 H 6.811408 5.584016 6.681909 8.357014 9.336761 44 H 7.267922 8.342358 3.680390 4.659990 7.120912 45 H 7.986544 6.708185 7.486715 9.330532 11.168733 46 H 5.554948 4.968858 4.350245 6.025481 9.475621 47 H 9.725719 8.515282 8.840218 10.770711 13.271302 48 H 7.866930 7.239273 6.419517 8.091029 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485729 7.604733 0.000000 44 H 5.789353 4.165970 9.320103 0.000000 45 H 11.665530 9.218064 2.251060 10.132370 0.000000 46 H 8.494194 7.927816 4.779872 7.380605 4.288990 47 H 13.217112 11.093153 4.694035 11.287992 2.451716 48 H 10.537392 10.067883 6.327538 8.914868 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716948707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2083 121. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000762 -0.000003509 -0.000002559 2 9 0.000000539 -0.000002548 -0.000000395 3 9 -0.000000332 0.000001690 0.000000488 4 8 -0.000000332 0.000001699 0.000000709 5 7 0.000000107 -0.000001176 0.000003567 6 7 0.000000099 -0.000000198 -0.000001778 7 7 -0.000000202 0.000000558 0.000004162 8 7 0.000000191 -0.000001206 0.000006242 9 7 -0.000000455 0.000002556 -0.000000828 10 6 -0.000000030 0.000000080 0.000000231 11 6 0.000000123 -0.000000360 -0.000001783 12 6 0.000000300 -0.000001594 0.000001587 13 6 -0.000000101 0.000000545 0.000000317 14 6 -0.000000160 0.000001226 -0.000003150 15 6 0.000000160 -0.000001344 -0.000001828 16 6 0.000000082 -0.000000782 -0.000000155 17 6 -0.000000457 0.000002285 0.000000713 18 6 0.000000417 -0.000001447 -0.000001859 19 6 0.000000104 -0.000000452 0.000000020 20 6 -0.000000550 0.000002704 0.000000775 21 6 0.000000171 -0.000001803 0.000004668 22 6 0.000000647 -0.000003232 -0.000002341 23 6 -0.000000267 0.000001312 0.000000428 24 6 0.000000139 -0.000000582 -0.000001762 25 6 -0.000000271 0.000000405 0.000006077 26 6 0.000000373 -0.000001586 -0.000002094 27 6 -0.000000202 0.000001219 -0.000001105 28 6 0.000000198 -0.000000778 -0.000001874 29 6 -0.000000372 0.000002028 -0.000000856 30 6 -0.000000164 0.000001045 -0.000001271 31 6 -0.000000367 0.000001812 -0.000001014 32 1 0.000000357 -0.000001486 -0.000002246 33 1 0.000000282 -0.000001612 0.000001645 34 1 0.000000494 -0.000002744 0.000001189 35 1 -0.000000384 0.000002298 -0.000002768 36 1 -0.000000265 0.000001789 -0.000003118 37 1 -0.000000050 0.000000788 -0.000004583 38 1 -0.000000390 0.000001824 0.000002077 39 1 -0.000000676 0.000003353 0.000000963 40 1 0.000000309 -0.000001543 -0.000000278 41 1 -0.000000819 0.000004080 0.000001083 42 1 0.000000569 -0.000003313 0.000004233 43 1 0.000000900 -0.000004321 -0.000002607 44 1 -0.000000435 0.000001442 0.000007044 45 1 0.000000636 -0.000002987 -0.000002596 46 1 -0.000000366 0.000001990 -0.000000804 47 1 0.000000349 -0.000001562 -0.000002182 48 1 -0.000000661 0.000003441 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007044 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000048 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 1.36D-12 DEPred=-1.88D-12 R=-7.24D-01 Trust test=-7.24D-01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00276 0.00316 0.00373 0.00512 Eigenvalues --- 0.00628 0.01018 0.01292 0.01536 0.01592 Eigenvalues --- 0.01840 0.01871 0.02009 0.02116 0.02133 Eigenvalues --- 0.02172 0.02180 0.02202 0.02214 0.02218 Eigenvalues --- 0.02233 0.02240 0.02249 0.02257 0.02269 Eigenvalues --- 0.02289 0.02304 0.02314 0.02330 0.02511 Eigenvalues --- 0.02532 0.02836 0.02970 0.03907 0.04585 Eigenvalues --- 0.04927 0.04964 0.05505 0.05582 0.05681 Eigenvalues --- 0.05729 0.05892 0.06696 0.06734 0.07175 Eigenvalues --- 0.07768 0.08241 0.08495 0.09383 0.12508 Eigenvalues --- 0.14482 0.14939 0.15595 0.15968 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16041 0.16082 0.16097 0.16601 0.17232 Eigenvalues --- 0.18143 0.19117 0.20467 0.21948 0.22314 Eigenvalues --- 0.22756 0.23002 0.23375 0.23940 0.24092 Eigenvalues --- 0.24216 0.24588 0.24816 0.24843 0.25015 Eigenvalues --- 0.25028 0.25805 0.26117 0.26527 0.27451 Eigenvalues --- 0.28462 0.28775 0.29485 0.30736 0.31738 Eigenvalues --- 0.31989 0.32511 0.34011 0.34566 0.34700 Eigenvalues --- 0.34774 0.34789 0.34982 0.35127 0.35310 Eigenvalues --- 0.35515 0.35535 0.35565 0.35625 0.35697 Eigenvalues --- 0.35700 0.35742 0.35784 0.35987 0.36215 Eigenvalues --- 0.36426 0.40595 0.42246 0.42574 0.42847 Eigenvalues --- 0.43402 0.44315 0.45352 0.46143 0.46494 Eigenvalues --- 0.46972 0.47139 0.47690 0.47948 0.48142 Eigenvalues --- 0.48818 0.49300 0.49575 0.51227 0.52409 Eigenvalues --- 0.53000 0.54922 0.55475 0.56581 0.61375 Eigenvalues --- 0.64670 0.66537 1.30173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.84871133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.20412719D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12055 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 0.00000 0.00000 3.13183 D5 -2.81663 0.00000 0.00000 -0.00000 -0.00000 -2.81663 D6 -0.73525 -0.00000 0.00000 -0.00001 -0.00001 -0.73526 D7 1.38508 -0.00000 0.00000 -0.00001 -0.00001 1.38508 D8 3.11692 0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 0.00000 0.00000 0.00001 0.00001 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1.13917 D48 -3.09707 0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04884 0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 -0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15569 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 -0.00000 0.00000 0.00000 0.00000 1.12582 D55 -0.97758 -0.00000 0.00000 0.00000 0.00000 -0.97758 D56 -3.06613 -0.00000 0.00000 0.00000 0.00000 -3.06613 D57 -1.07461 0.00000 0.00000 0.00000 0.00000 -1.07461 D58 3.10518 0.00000 0.00000 0.00000 0.00000 3.10518 D59 1.01663 0.00000 0.00000 0.00000 0.00000 1.01663 D60 -3.11870 0.00000 0.00000 0.00000 0.00000 -3.11870 D61 1.06109 0.00000 0.00000 0.00000 0.00000 1.06109 D62 -1.02747 0.00000 0.00000 0.00000 0.00000 -1.02747 D63 1.94310 -0.00000 0.00000 0.00000 0.00000 1.94311 D64 -1.22960 0.00000 0.00000 0.00001 0.00001 -1.22959 D65 -2.15644 0.00000 0.00000 0.00000 0.00000 -2.15644 D66 0.95404 0.00000 0.00000 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D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13402 0.00000 0.00000 -0.00000 -0.00000 -3.13402 D87 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03542 -0.00000 0.00000 -0.00004 -0.00004 -3.03547 D90 0.10677 -0.00000 0.00000 -0.00004 -0.00004 0.10673 D91 0.11097 -0.00000 0.00000 -0.00004 -0.00004 0.11093 D92 -3.03002 0.00000 0.00000 -0.00004 -0.00004 -3.03006 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D102 0.01243 0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00376 D108 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.449524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750000 -1.737098 2.564718 2 9 0 -3.544768 -1.107362 1.738459 3 9 0 -7.011355 -1.099602 -1.401394 4 8 0 -0.866048 0.263480 -1.274703 5 7 0 -2.120245 2.042323 0.700332 6 7 0 1.542522 -1.025606 0.240061 7 7 0 -1.828651 2.733618 -0.426331 8 7 0 -3.467561 3.764084 0.718070 9 7 0 8.636027 0.981182 -1.648097 10 6 0 -1.556167 -0.220565 -0.145410 11 6 0 -0.890706 -1.571318 0.260447 12 6 0 -1.423946 0.804094 1.004479 13 6 0 -3.034907 -0.459610 -0.480262 14 6 0 -0.808304 -2.532562 -0.929273 15 6 0 0.475828 -1.395630 0.874093 16 6 0 -3.959172 -0.888788 0.467922 17 6 0 -3.520977 -0.258236 -1.770968 18 6 0 2.648807 -0.981813 1.064792 19 6 0 -5.295038 -1.111707 0.193899 20 6 0 -4.854985 -0.468466 -2.098790 21 6 0 -3.099343 2.671307 1.364282 22 6 0 2.405614 -1.334691 2.360983 23 6 0 -5.718584 -0.891565 -1.105059 24 6 0 3.945433 -0.568353 0.497400 25 6 0 -2.664421 3.753306 -0.371648 26 6 0 5.125003 -0.624005 1.248552 27 6 0 4.006340 -0.107723 -0.821929 28 6 0 6.332182 -0.226122 0.702699 29 6 0 5.208925 0.291788 -1.378947 30 6 0 6.379043 0.235000 -0.616887 31 6 0 7.627754 0.647658 -1.187532 32 1 0 -1.534392 -2.011861 1.025310 33 1 0 -0.367341 1.031225 1.152848 34 1 0 -1.840850 0.414370 1.931291 35 1 0 -0.152132 -2.126614 -1.698697 36 1 0 -1.796703 -2.698735 -1.361698 37 1 0 -0.410330 -3.496119 -0.604061 38 1 0 -1.061911 1.216690 -1.354017 39 1 0 -2.822837 0.065049 -2.532462 40 1 0 -5.975418 -1.444150 0.967257 41 1 0 -5.224046 -0.310121 -3.104686 42 1 0 -3.501586 2.306757 2.298602 43 1 0 3.091882 -1.375302 3.193030 44 1 0 -2.689575 4.510785 -1.142067 45 1 0 5.107710 -0.987194 2.269424 46 1 0 3.094614 -0.066164 -1.404074 47 1 0 7.240149 -0.273672 1.292441 48 1 0 5.246063 0.648862 -2.401617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418632 0.000000 3 F 8.739284 4.677174 0.000000 4 O 4.621156 4.258392 6.295938 0.000000 5 N 5.098850 3.609362 6.181577 2.939057 0.000000 6 N 2.557018 5.303999 8.710262 3.123694 4.799990 7 N 5.965159 4.731227 6.519566 2.783509 1.353620 8 N 7.173628 4.977765 6.380129 4.795127 2.186329 9 N 9.344853 12.814155 15.787055 9.536454 11.060675 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073080 6.359762 2.392442 3.842352 12 C 3.690263 2.947928 6.374278 2.407943 1.452773 13 C 5.022888 2.366911 4.131611 2.420319 2.913773 14 C 3.907563 4.078753 6.383895 2.817890 5.030544 15 C 1.746420 4.122550 7.830925 3.028300 4.311532 16 C 5.224221 1.354168 3.585332 3.732543 3.468007 17 C 6.263102 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231369 9.970691 4.402068 5.658806 19 C 6.523372 2.334337 2.343256 4.864554 4.503742 20 C 7.400918 4.104794 2.352579 4.138415 4.649510 21 C 5.974322 3.823187 6.096930 4.213013 1.339807 22 C 1.715953 5.987175 10.143473 5.145497 5.886033 23 C 7.484970 3.585755 1.342516 4.990993 4.981484 24 C 3.981276 7.611431 11.132783 5.194482 6.606759 25 C 7.101060 5.371560 6.595978 4.028466 2.091107 26 C 4.702331 8.697044 12.431395 6.561032 7.739733 27 C 4.972724 8.035802 11.077419 4.907440 6.668960 28 C 6.075435 9.970132 13.536623 7.480932 8.751536 29 C 6.288949 9.396967 12.299257 6.075933 7.816937 30 C 6.760022 10.287450 13.479591 7.274949 8.788594 31 C 8.189624 11.681900 14.744564 8.502933 10.026595 32 H 2.768342 2.316962 6.059557 3.303622 4.109165 33 H 3.302338 3.874601 7.430174 2.594446 2.073587 34 H 3.426740 2.292638 6.335063 3.354312 2.059989 35 H 4.375188 4.935878 6.942052 2.530216 5.197003 36 H 4.777780 3.898612 5.454484 3.106188 5.180181 37 H 3.805480 4.584568 7.067713 3.846040 5.941345 38 H 5.231096 4.596652 6.384617 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854115 40 H 6.918739 2.572205 2.608138 5.835070 5.204719 41 H 8.358686 5.187642 2.592095 4.761302 5.444789 42 H 5.873633 3.460034 6.132840 4.887694 2.128966 43 H 2.451547 6.799463 11.102258 6.189625 6.712673 44 H 8.037846 6.371214 7.086712 4.624116 3.132392 45 H 4.431612 8.669587 12.663304 7.057677 7.992706 46 H 4.903116 7.418963 10.158672 3.976462 6.005747 47 H 6.773650 10.826284 14.527363 8.519929 9.660818 48 H 7.111389 9.874374 12.421830 6.227066 8.113342 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947702 2.248898 0.000000 9 N 7.609872 10.680507 12.642790 0.000000 10 C 3.224678 2.979994 4.502939 10.372227 0.000000 11 C 2.493755 4.459135 5.942737 10.045718 1.559516 12 C 3.568202 2.435995 3.608315 10.405315 1.545850 13 C 4.668198 3.413893 4.411664 11.817378 1.534907 14 C 3.027315 5.387644 7.030870 10.102401 2.553246 15 C 1.294894 4.904326 6.495946 8.865637 2.559134 16 C 5.508110 4.296584 4.685453 12.907880 2.568488 17 C 5.502010 3.690963 4.730457 12.220639 2.550360 18 C 1.380567 6.006289 7.749433 6.860024 4.441384 19 C 6.838258 5.214121 5.233333 14.207312 3.858552 20 C 6.834378 4.712660 5.270117 13.576156 3.841790 21 C 6.039697 2.196551 1.321868 12.233146 3.608807 22 C 2.310578 6.499943 7.949268 7.762347 4.818609 23 C 7.385863 5.360430 5.483245 14.486440 4.323989 24 C 2.459530 6.715381 8.589016 5.385711 5.549934 25 C 6.396136 1.319570 1.353749 11.705303 4.131714 26 C 3.743329 7.901403 9.662758 4.826437 6.836953 27 C 2.835619 6.502064 8.556968 4.827242 5.604632 28 C 4.877915 8.754083 10.580971 3.505928 7.933812 29 C 4.218913 7.509826 9.577877 3.506100 6.895694 30 C 5.071038 8.581704 10.544769 2.591169 7.962248 31 C 6.470540 9.713612 11.681158 1.157572 9.283547 32 H 3.325163 4.971260 6.098613 10.933564 2.140046 33 H 2.951493 2.743607 4.155588 9.429128 2.160037 34 H 4.047344 3.307181 3.916463 11.085948 2.190177 35 H 2.800509 5.296365 7.178659 9.321625 2.831437 36 H 4.063916 5.512386 6.991798 11.066421 2.771018 37 H 3.260307 6.391623 7.987818 10.147552 3.500365 38 H 3.788409 1.936379 4.070617 9.705254 1.941835 39 H 5.285146 3.541957 4.966336 11.529396 2.717360 40 H 7.564616 6.049092 5.785944 15.040500 4.718577 41 H 7.581932 5.288350 5.856437 13.996098 4.713669 42 H 6.386334 3.225861 2.150125 12.831805 4.018110 43 H 3.353033 7.361701 8.692814 7.728329 5.838061 44 H 7.104403 2.100426 2.150102 11.873644 4.966248 45 H 4.102482 8.320134 9.925553 5.627654 7.129263 46 H 2.456155 5.747460 7.889008 5.644798 4.820564 47 H 5.842591 9.707786 11.458117 3.488538 8.913216 48 H 4.847527 7.635413 9.765465 3.488566 7.219190 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905340 3.075142 0.000000 15 C 1.508258 2.909454 3.877586 2.488722 0.000000 16 C 3.150298 3.095337 1.391945 3.818653 4.482308 17 C 3.573396 3.637195 1.393821 3.638626 4.925897 18 C 3.677314 4.447518 5.913078 4.281674 2.220236 19 C 4.428748 4.394620 2.447022 4.838504 5.817746 20 C 4.743183 4.798095 2.435651 4.690830 6.173753 21 C 4.908808 2.534344 3.634437 6.131027 5.437104 22 C 3.915861 4.591300 6.199815 4.752888 2.436930 23 C 5.063110 5.076350 2.789100 5.180214 6.522413 24 C 4.944727 5.565157 7.049312 5.337746 3.586704 25 C 5.647763 3.482866 4.230569 6.577860 6.158293 26 C 6.169482 6.707292 8.342659 6.602246 4.727626 27 C 5.224434 5.801309 7.058309 5.391861 4.123071 28 C 7.360384 7.830066 9.444377 7.679163 5.974446 29 C 6.585156 7.066694 8.326644 6.662297 5.506885 30 C 7.541999 7.989952 9.440530 7.708109 6.303168 31 C 8.921024 9.314648 10.743306 9.019289 7.718509 32 H 1.092440 2.818196 2.632067 2.149123 2.107983 33 H 2.800628 1.090878 3.464901 4.150934 2.584233 34 H 2.763593 1.088427 2.829346 4.234782 3.124222 35 H 2.166123 4.184939 3.545966 1.089664 2.747348 36 H 2.173305 4.243531 2.706245 1.091575 3.444015 37 H 2.164022 4.701770 4.015485 1.092057 2.717033 38 H 3.226266 2.421531 2.732424 3.781747 3.762091 39 H 3.769771 3.874666 2.128794 3.657340 4.961793 40 H 5.135177 5.076601 3.422168 5.610751 6.452101 41 H 5.629616 5.706792 3.420859 5.400966 7.035451 42 H 5.100023 2.872166 3.948754 6.410300 5.617536 43 H 4.949694 5.471035 7.202021 5.791725 3.495943 44 H 6.495765 4.466435 5.026138 7.293366 6.997886 45 H 6.352809 6.889943 8.610535 6.900655 4.854698 46 H 4.573718 5.193830 6.211220 4.641263 3.716929 47 H 8.298175 8.735620 10.428510 8.649636 6.869487 48 H 7.048100 7.490968 8.572909 6.996042 6.137211 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635532 6.828714 0.000000 19 C 1.381782 2.781440 7.992496 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770549 4.311588 6.817346 4.527921 4.993327 22 C 6.655299 7.304536 1.365202 8.002875 8.564824 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911152 7.809542 1.474491 9.261407 9.175921 25 C 4.891860 4.334081 7.260516 5.559527 5.060133 26 C 9.121498 9.165384 2.508653 10.484627 10.527538 27 C 8.106982 7.588402 2.483274 9.410395 8.960111 28 C 10.315338 10.158976 3.777490 11.671991 11.535154 29 C 9.426488 8.755992 3.761400 10.713398 10.118223 30 C 10.455544 9.979258 4.268881 11.779438 11.353162 31 C 11.805001 11.200681 5.702461 13.114964 12.565624 32 H 2.729750 3.852388 4.308330 3.955247 4.813357 33 H 4.129990 4.489636 3.627289 5.458382 5.741182 34 H 2.885647 4.120916 4.780917 4.156785 5.109399 35 H 4.551922 3.852943 4.097890 5.573279 5.002634 36 H 3.361501 3.016067 5.347731 4.144501 3.856228 37 H 4.532284 4.639146 4.297106 5.493863 5.581743 38 H 4.018285 2.897630 4.945046 5.073149 4.216853 39 H 3.347142 1.082491 6.631369 3.863881 2.145305 40 H 2.150119 3.863748 8.637159 1.082366 3.407048 41 H 3.833835 2.163779 8.934066 3.395327 1.083100 42 H 3.711103 4.810506 7.082677 4.396834 5.373138 43 H 7.574976 8.343801 2.209196 8.910931 9.590537 44 H 5.775754 4.881630 7.971021 6.339217 5.513372 45 H 9.244643 9.555646 2.738132 10.608509 10.890622 46 H 7.344179 6.628540 2.670666 8.604240 7.990031 47 H 11.246466 11.188680 4.651206 12.611107 12.563067 48 H 9.763962 8.836375 4.628264 10.997778 10.167167 21 22 23 24 25 21 C 0.000000 22 C 6.880842 0.000000 23 C 5.064793 8.843778 0.000000 24 C 7.802291 2.535993 9.801305 0.000000 25 C 2.091251 7.685066 5.607195 7.944945 0.000000 26 C 8.860718 3.022855 11.099300 1.399540 9.080805 27 C 7.936829 3.768116 9.760570 1.398756 7.720709 28 C 9.888703 4.404176 12.203760 2.419884 9.895905 29 C 9.067234 4.948845 10.994808 2.420110 8.659465 30 C 9.985009 5.207665 12.159772 2.794543 9.706846 31 C 11.210598 6.617584 13.435057 4.228140 10.781446 32 H 4.949347 4.215000 4.827111 5.691299 6.038676 33 H 3.193494 3.840108 6.118093 4.646320 3.874324 34 H 2.645576 4.612624 5.095264 6.041760 4.138876 35 H 6.409987 4.863148 5.732638 4.903168 6.530399 36 H 6.161590 5.777407 4.325838 6.400539 6.584980 37 H 7.010157 4.625234 5.933992 5.362621 7.595334 38 H 3.695428 5.686343 5.117746 5.629176 3.157136 39 H 4.696131 7.296696 3.367186 7.442496 4.277552 40 H 5.036509 8.496832 2.160048 9.970510 6.306260 41 H 5.777106 9.441133 2.140363 9.855002 5.525633 42 H 1.080579 6.939672 5.170035 8.183439 3.150172 43 H 7.619096 1.079313 9.814881 2.940432 8.493796 44 H 3.135821 8.508931 6.193679 8.515211 1.080719 45 H 9.031036 2.725887 11.340411 2.160181 9.479114 46 H 7.315917 4.032311 8.856814 2.142823 6.987184 47 H 10.750961 5.063623 13.193126 3.402070 10.820640 48 H 9.376463 5.889396 11.147980 3.402579 8.736939 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806138 6.143105 8.073160 7.520610 8.388543 33 H 5.737141 4.932144 6.831337 6.168590 7.019946 34 H 7.075836 6.484014 8.289639 7.789225 8.607672 35 H 6.228344 4.705054 7.171116 5.889978 7.028783 36 H 7.682963 6.378088 8.743816 7.617241 8.718049 37 H 6.505469 5.570967 7.606705 6.820903 7.747064 38 H 6.959844 5.265393 7.809251 6.338726 7.541543 39 H 8.828308 7.042261 9.714187 8.117340 9.400687 40 H 11.134231 10.228525 12.370553 11.558879 12.568284 41 H 11.231742 9.510625 12.167565 10.591853 11.879309 42 H 9.171150 8.481532 10.279366 9.667340 10.508048 43 H 2.911876 4.308467 4.245222 5.306980 5.283367 44 H 9.651360 8.140540 10.355363 8.957809 10.039820 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386752 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867249 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339428 3.261693 0.000000 34 H 9.971758 2.607933 1.776995 0.000000 35 H 8.275537 3.056800 4.260231 4.741854 0.000000 36 H 10.002454 2.497681 4.720023 4.531793 1.773557 37 H 9.062126 2.474143 4.856482 4.875071 1.772128 38 H 8.709868 4.038313 2.607911 3.470405 3.481979 39 H 10.552873 4.316409 4.532601 4.583821 3.554042 40 H 13.930724 4.477542 6.132899 4.634448 6.440786 41 H 13.029259 5.793646 6.596468 6.109989 5.567833 42 H 11.779981 4.913409 3.572565 2.544424 6.844853 43 H 6.622374 5.148458 4.681873 5.396921 5.917524 44 H 11.016946 6.969712 4.771451 5.191000 7.127658 45 H 4.579728 6.834857 5.941122 7.096562 6.686568 46 H 4.594104 5.578112 4.441537 5.976151 3.856633 47 H 2.673828 8.949035 7.719855 9.129407 8.186948 48 H 2.673286 8.049710 6.655128 8.309838 6.110472 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816384 0.000000 39 H 3.172088 4.713898 2.411612 0.000000 40 H 4.945672 6.135945 6.050697 4.946158 0.000000 41 H 4.526606 6.290912 4.766483 2.496797 4.293169 42 H 6.431125 7.187119 4.525692 5.368904 4.686324 43 H 6.811408 5.584017 6.681920 8.357020 9.336741 44 H 7.267919 8.342357 3.680391 4.659992 7.120904 45 H 7.986572 6.708232 7.486698 9.330536 11.168713 46 H 5.554926 4.968827 4.350278 6.025505 9.475628 47 H 9.725743 8.515322 8.840199 10.770716 13.271284 48 H 7.866917 7.239257 6.419535 8.091051 11.901749 41 42 43 44 45 41 H 0.000000 42 H 6.245834 0.000000 43 H 10.485728 7.604695 0.000000 44 H 5.789349 4.165970 9.320104 0.000000 45 H 11.665533 9.217968 2.251053 10.132309 0.000000 46 H 8.494216 7.927826 4.779876 7.380647 4.288990 47 H 13.217118 11.093054 4.694034 11.287926 2.451715 48 H 10.537416 10.067871 6.327544 8.914890 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7723439944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3524 807. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3398 457. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000615 -0.000003687 -0.000002455 2 9 0.000000475 -0.000002535 -0.000000503 3 9 -0.000000338 0.000001668 0.000000451 4 8 -0.000000230 0.000001759 0.000000581 5 7 0.000000093 -0.000001013 0.000003563 6 7 -0.000000073 -0.000000517 -0.000001508 7 7 -0.000000034 0.000000426 0.000004444 8 7 0.000000131 -0.000001215 0.000006260 9 7 -0.000000606 0.000002447 -0.000000805 10 6 0.000000004 0.000000274 0.000000289 11 6 0.000000220 -0.000000573 -0.000001740 12 6 0.000000196 -0.000001244 0.000001576 13 6 -0.000000270 0.000000446 0.000000253 14 6 -0.000000188 0.000001131 -0.000003253 15 6 0.000000608 -0.000000891 -0.000002015 16 6 0.000000261 -0.000000830 0.000000104 17 6 -0.000000624 0.000002308 0.000000526 18 6 0.000000151 -0.000001474 -0.000002012 19 6 0.000000040 -0.000000474 -0.000000024 20 6 -0.000000514 0.000002696 0.000000800 21 6 0.000000273 -0.000002126 0.000004531 22 6 0.000000741 -0.000003051 -0.000002296 23 6 -0.000000226 0.000001332 0.000000383 24 6 0.000000250 -0.000000599 -0.000001596 25 6 -0.000000278 0.000000382 0.000006012 26 6 0.000000511 -0.000001532 -0.000002125 27 6 -0.000000222 0.000001354 -0.000001421 28 6 0.000000022 -0.000000879 -0.000001800 29 6 -0.000000408 0.000002005 -0.000000724 30 6 -0.000000147 0.000001035 -0.000001361 31 6 -0.000000228 0.000001908 -0.000001013 32 1 0.000000339 -0.000001489 -0.000002183 33 1 0.000000267 -0.000001648 0.000001604 34 1 0.000000475 -0.000002737 0.000001160 35 1 -0.000000393 0.000002330 -0.000002728 36 1 -0.000000286 0.000001807 -0.000003107 37 1 -0.000000087 0.000000804 -0.000004580 38 1 -0.000000377 0.000001810 0.000002066 39 1 -0.000000634 0.000003377 0.000001030 40 1 0.000000328 -0.000001571 -0.000000227 41 1 -0.000000841 0.000004071 0.000001079 42 1 0.000000482 -0.000003239 0.000004256 43 1 0.000000962 -0.000004334 -0.000002605 44 1 -0.000000459 0.000001457 0.000007058 45 1 0.000000641 -0.000003036 -0.000002578 46 1 -0.000000333 0.000002013 -0.000000766 47 1 0.000000394 -0.000001618 -0.000002154 48 1 -0.000000683 0.000003474 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007058 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000069 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= 1.27D-11 DEPred=-1.45D-11 R=-8.78D-01 Trust test=-8.78D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00248 0.00294 0.00360 0.00533 Eigenvalues --- 0.00635 0.01018 0.01289 0.01528 0.01613 Eigenvalues --- 0.01840 0.01858 0.02017 0.02115 0.02129 Eigenvalues --- 0.02172 0.02181 0.02198 0.02214 0.02218 Eigenvalues --- 0.02233 0.02239 0.02248 0.02260 0.02269 Eigenvalues --- 0.02284 0.02304 0.02314 0.02330 0.02506 Eigenvalues --- 0.02533 0.02819 0.02962 0.03902 0.04545 Eigenvalues --- 0.04951 0.04963 0.05504 0.05587 0.05683 Eigenvalues --- 0.05739 0.05889 0.06729 0.06749 0.07180 Eigenvalues --- 0.07713 0.08243 0.08581 0.09371 0.12578 Eigenvalues --- 0.14642 0.14875 0.15577 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16041 0.16085 0.16098 0.16610 0.17271 Eigenvalues --- 0.17999 0.19109 0.20588 0.21957 0.22256 Eigenvalues --- 0.22781 0.22890 0.23357 0.23944 0.24090 Eigenvalues --- 0.24213 0.24608 0.24807 0.24853 0.25019 Eigenvalues --- 0.25048 0.25807 0.26083 0.26584 0.27492 Eigenvalues --- 0.28348 0.28771 0.29464 0.30896 0.31875 Eigenvalues --- 0.32102 0.32540 0.34037 0.34566 0.34697 Eigenvalues --- 0.34773 0.34795 0.35001 0.35133 0.35332 Eigenvalues --- 0.35515 0.35535 0.35566 0.35623 0.35678 Eigenvalues --- 0.35707 0.35750 0.35782 0.35995 0.36240 Eigenvalues --- 0.36454 0.40604 0.42274 0.42590 0.42873 Eigenvalues --- 0.43367 0.44190 0.45244 0.46158 0.46462 Eigenvalues --- 0.46908 0.47133 0.47689 0.47966 0.48139 Eigenvalues --- 0.48826 0.49369 0.49497 0.51301 0.52346 Eigenvalues --- 0.52876 0.54812 0.55464 0.56590 0.61391 Eigenvalues --- 0.64740 0.66450 1.30286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.23516912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36617 0.63383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 0.00000 0.00000 1.94790 A22 1.89151 0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 -0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 -0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 -0.00000 0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 -0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 -0.00000 0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 0.00000 0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 0.00000 2.12601 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 -0.00000 -0.00000 -0.00000 1.92773 A55 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0.00000 0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 -0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 -0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 0.00000 -0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 -0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 0.00000 -0.00000 0.00000 2.09399 A83 2.09502 -0.00000 -0.00000 0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D1 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12056 -0.00000 -0.00000 0.00000 -0.00000 3.12056 D3 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D4 3.13183 0.00000 -0.00000 -0.00000 -0.00000 3.13182 D5 -2.81663 -0.00000 0.00000 0.00000 0.00001 -2.81663 D6 -0.73526 0.00000 0.00000 0.00000 0.00001 -0.73525 D7 1.38508 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.720429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737100 2.564723 2 9 0 -3.544769 -1.107359 1.738462 3 9 0 -7.011354 -1.099608 -1.401392 4 8 0 -0.866047 0.263473 -1.274704 5 7 0 -2.120244 2.042326 0.700323 6 7 0 1.542521 -1.025604 0.240066 7 7 0 -1.828643 2.733617 -0.426341 8 7 0 -3.467558 3.764088 0.718049 9 7 0 8.636022 0.981193 -1.648097 10 6 0 -1.556167 -0.220567 -0.145409 11 6 0 -0.890707 -1.571318 0.260455 12 6 0 -1.423947 0.804097 1.004477 13 6 0 -3.034907 -0.459612 -0.480261 14 6 0 -0.808307 -2.532568 -0.929260 15 6 0 0.475828 -1.395628 0.874100 16 6 0 -3.959172 -0.888788 0.467924 17 6 0 -3.520977 -0.258242 -1.770967 18 6 0 2.648807 -0.981813 1.064795 19 6 0 -5.295038 -1.111709 0.193901 20 6 0 -4.854984 -0.468474 -2.098789 21 6 0 -3.099344 2.671313 1.364265 22 6 0 2.405617 -1.334692 2.360986 23 6 0 -5.718584 -0.891570 -1.105058 24 6 0 3.945433 -0.568352 0.497401 25 6 0 -2.664412 3.753306 -0.371665 26 6 0 5.125010 -0.624044 1.248539 27 6 0 4.006331 -0.107681 -0.821914 28 6 0 6.332188 -0.226159 0.702686 29 6 0 5.208915 0.291834 -1.378932 30 6 0 6.379040 0.235007 -0.616886 31 6 0 7.627750 0.647667 -1.187532 32 1 0 -1.534392 -2.011856 1.025321 33 1 0 -0.367343 1.031227 1.152848 34 1 0 -1.840854 0.414377 1.931288 35 1 0 -0.152132 -2.126625 -1.698685 36 1 0 -1.796705 -2.698740 -1.361685 37 1 0 -0.410336 -3.496124 -0.604043 38 1 0 -1.061905 1.216684 -1.354020 39 1 0 -2.822836 0.065041 -2.532462 40 1 0 -5.975418 -1.444150 0.967260 41 1 0 -5.224045 -0.310131 -3.104686 42 1 0 -3.501593 2.306767 2.298585 43 1 0 3.091887 -1.375302 3.193031 44 1 0 -2.689561 4.510783 -1.142087 45 1 0 5.107723 -0.987269 2.269397 46 1 0 3.094599 -0.066091 -1.404048 47 1 0 7.240161 -0.273741 1.292415 48 1 0 5.246046 0.648940 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418637 0.000000 3 F 8.739287 4.677174 0.000000 4 O 4.621159 4.258392 6.295939 0.000000 5 N 5.098859 3.609365 6.181579 2.939057 0.000000 6 N 2.557018 5.303998 8.710261 3.123691 4.799987 7 N 5.965165 4.731233 6.519574 2.783509 1.353620 8 N 7.173639 4.977771 6.380130 4.795125 2.186329 9 N 9.344852 12.814153 15.787051 9.536449 11.060666 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359762 2.392443 3.842352 12 C 3.690272 2.947929 6.374278 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420319 2.913774 14 C 3.907559 4.078749 6.383893 2.817891 5.030543 15 C 1.746420 4.122551 7.830925 3.028300 4.311533 16 C 5.224226 1.354168 3.585332 3.732543 3.468010 17 C 6.263106 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231370 9.970691 4.402067 5.658808 19 C 6.523376 2.334337 2.343256 4.864555 4.503744 20 C 7.400922 4.104795 2.352579 4.138416 4.649510 21 C 5.974335 3.823190 6.096928 4.213012 1.339807 22 C 1.715954 5.987179 10.143476 5.145499 5.886040 23 C 7.484974 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611431 11.132782 5.194480 6.606758 25 C 7.101068 5.371566 6.595985 4.028465 2.091107 26 C 4.702331 8.697050 12.431397 6.561036 7.739753 27 C 4.972724 8.035795 11.077414 4.907427 6.668932 28 C 6.075434 9.970137 13.536623 7.480935 8.751550 29 C 6.288948 9.396961 12.299252 6.075922 7.816910 30 C 6.760022 10.287449 13.479589 7.274945 8.788588 31 C 8.189623 11.681899 14.744562 8.502929 10.026588 32 H 2.768341 2.316960 6.059558 3.303623 4.109165 33 H 3.302346 3.874601 7.430174 2.594448 2.073587 34 H 3.426753 2.292638 6.335060 3.354312 2.059989 35 H 4.375183 4.935876 6.942051 2.530218 5.197004 36 H 4.777778 3.898607 5.454481 3.106187 5.180179 37 H 3.805474 4.584562 7.067708 3.846041 5.941345 38 H 5.231099 4.596655 6.384622 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334599 3.854113 40 H 6.918743 2.572204 2.608138 5.835071 5.204722 41 H 8.358690 5.187642 2.592095 4.761303 5.444789 42 H 5.873650 3.460037 6.132834 4.887693 2.128966 43 H 2.451548 6.799468 11.102262 6.189627 6.712681 44 H 8.037853 6.371221 7.086721 4.624114 3.132391 45 H 4.431611 8.669598 12.663307 7.057686 7.992743 46 H 4.903115 7.418950 10.158664 3.976438 6.005696 47 H 6.773650 10.826292 14.527366 8.519936 9.660845 48 H 7.111389 9.874363 12.421823 6.227048 8.113298 6 7 8 9 10 6 N 0.000000 7 N 5.093190 0.000000 8 N 6.947698 2.248898 0.000000 9 N 7.609872 10.680491 12.642777 0.000000 10 C 3.224677 2.979995 4.502938 10.372223 0.000000 11 C 2.493755 4.459135 5.942736 10.045718 1.559517 12 C 3.568202 2.435994 3.608315 10.405311 1.545850 13 C 4.668197 3.413897 4.411664 11.817375 1.534908 14 C 3.027317 5.387645 7.030869 10.102405 2.553246 15 C 1.294894 4.904325 6.495946 8.865637 2.559135 16 C 5.508109 4.296590 4.685457 12.907877 2.568488 17 C 5.502009 3.690967 4.730454 12.220635 2.550360 18 C 1.380567 6.006286 7.749435 6.860023 4.441384 19 C 6.838257 5.214128 5.233336 14.207309 3.858552 20 C 6.834377 4.712665 5.270114 13.576152 3.841790 21 C 6.039696 2.196551 1.321868 12.233138 3.608806 22 C 2.310578 6.499945 7.949276 7.762346 4.818612 23 C 7.385862 5.360437 5.483246 14.486437 4.323990 24 C 2.459530 6.715374 8.589014 5.385711 5.549933 25 C 6.396130 1.319570 1.353749 11.705285 4.131714 26 C 3.743327 7.901417 9.662782 4.826437 6.836959 27 C 2.835621 6.502028 8.556933 4.827242 5.604622 28 C 4.877914 8.754092 10.580989 3.505928 7.933816 29 C 4.218915 7.509790 9.577842 3.506099 6.895684 30 C 5.071038 8.581691 10.544760 2.591169 7.962245 31 C 6.470540 9.713597 11.681147 1.157571 9.283544 32 H 3.325163 4.971260 6.098613 10.933565 2.140047 33 H 2.951492 2.743605 4.155588 9.429124 2.160037 34 H 4.047345 3.307181 3.916463 11.085947 2.190176 35 H 2.800509 5.296367 7.178659 9.321628 2.831437 36 H 4.063917 5.512385 6.991794 11.066424 2.771016 37 H 3.260313 6.391624 7.987817 10.147562 3.500365 38 H 3.788403 1.936378 4.070615 9.705243 1.941835 39 H 5.285145 3.541958 4.966330 11.529392 2.717360 40 H 7.564615 6.049100 5.785949 15.040497 4.718577 41 H 7.581931 5.288355 5.856433 13.996094 4.713669 42 H 6.386336 3.225862 2.150125 12.831802 4.018109 43 H 3.353033 7.361704 8.692824 7.728326 5.838065 44 H 7.104396 2.100426 2.150102 11.873622 4.966248 45 H 4.102478 8.320166 9.925599 5.627655 7.129274 46 H 2.456160 5.747398 7.888946 5.644797 4.820545 47 H 5.842589 9.707808 11.458151 3.488538 8.913223 48 H 4.847530 7.635359 9.765407 3.488565 7.219175 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909456 3.877587 2.488723 0.000000 16 C 3.150297 3.095337 1.391945 3.818650 4.482309 17 C 3.573397 3.637195 1.393821 3.638627 4.925898 18 C 3.677314 4.447521 5.913078 4.281674 2.220235 19 C 4.428748 4.394620 2.447022 4.838501 5.817747 20 C 4.743184 4.798095 2.435651 4.690830 6.173754 21 C 4.908808 2.534344 3.634435 6.131026 5.437106 22 C 3.915861 4.591307 6.199819 4.752886 2.436930 23 C 5.063110 5.076350 2.789100 5.180212 6.522413 24 C 4.944727 5.565158 7.049311 5.337747 3.586704 25 C 5.647763 3.482866 4.230572 6.577860 6.158292 26 C 6.169480 6.707309 8.342663 6.602235 4.727625 27 C 5.224436 5.801290 7.058301 5.391877 4.123072 28 C 7.360382 7.830079 9.444381 7.679155 5.974445 29 C 6.585158 7.066676 8.326636 6.662312 5.506886 30 C 7.542000 7.989950 9.440528 7.708112 6.303168 31 C 8.921024 9.314644 10.743303 9.019293 7.718508 32 H 1.092440 2.818195 2.632068 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150934 2.584234 34 H 2.763593 1.088427 2.829344 4.234781 3.124225 35 H 2.166123 4.184940 3.545966 1.089664 2.747346 36 H 2.173305 4.243529 2.706242 1.091575 3.444015 37 H 2.164022 4.701770 4.015483 1.092057 2.717035 38 H 3.226266 2.421530 2.732427 3.781748 3.762089 39 H 3.769772 3.874665 2.128794 3.657342 4.961794 40 H 5.135176 5.076602 3.422168 5.610747 6.452101 41 H 5.629618 5.706792 3.420859 5.400967 7.035453 42 H 5.100024 2.872167 3.948751 6.410299 5.617541 43 H 4.949695 5.471043 7.202025 5.791724 3.495944 44 H 6.495764 4.466434 5.026142 7.293367 6.997885 45 H 6.352804 6.889973 8.610543 6.900635 4.854695 46 H 4.573723 5.193792 6.211206 4.641293 3.716932 47 H 8.298172 8.735641 10.428516 8.649623 6.869485 48 H 7.048104 7.490939 8.572897 6.996065 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635533 6.828714 0.000000 19 C 1.381782 2.781440 7.992497 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770550 4.311583 6.817350 4.527922 4.993323 22 C 6.655303 7.304539 1.365202 8.002879 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911152 7.809541 1.474491 9.261406 9.175920 25 C 4.891865 4.334082 7.260514 5.559534 5.060137 26 C 9.121502 9.165386 2.508653 10.484630 10.527539 27 C 8.106975 7.588395 2.483274 9.410389 8.960106 28 C 10.315342 10.158978 3.777490 11.671994 11.535155 29 C 9.426482 8.755985 3.761400 10.713392 10.118217 30 C 10.455542 9.979255 4.268880 11.779437 11.353159 31 C 11.804999 11.200678 5.702461 13.114962 12.565621 32 H 2.729749 3.852390 4.308330 3.955247 4.813359 33 H 4.129990 4.489636 3.627292 5.458382 5.741182 34 H 2.885645 4.120913 4.780922 4.156782 5.109397 35 H 4.551921 3.852946 4.097887 5.573277 5.002636 36 H 3.361496 3.016065 5.347731 4.144496 3.856226 37 H 4.532279 4.639146 4.297108 5.493857 5.581741 38 H 4.018289 2.897634 4.945042 5.073153 4.216857 39 H 3.347142 1.082491 6.631368 3.863881 2.145305 40 H 2.150119 3.863748 8.637160 1.082366 3.407048 41 H 3.833835 2.163779 8.934066 3.395327 1.083100 42 H 3.711101 4.810499 7.082684 4.396830 5.373130 43 H 7.574981 8.343804 2.209195 8.910936 9.590541 44 H 5.775761 4.881633 7.971017 6.339226 5.513377 45 H 9.244652 9.555652 2.738131 10.608515 10.890626 46 H 7.344167 6.628529 2.670667 8.604230 7.990022 47 H 11.246472 11.188684 4.651205 12.611112 12.563070 48 H 9.763952 8.836365 4.628265 10.997768 10.167158 21 22 23 24 25 21 C 0.000000 22 C 6.880852 0.000000 23 C 5.064791 8.843781 0.000000 24 C 7.802292 2.535992 9.801304 0.000000 25 C 2.091251 7.685070 5.607201 7.944939 0.000000 26 C 8.860743 3.022855 11.099302 1.399540 9.080823 27 C 7.936801 3.768115 9.760565 1.398756 7.720671 28 C 9.888722 4.404175 12.203762 2.419884 9.895917 29 C 9.067205 4.948843 10.994802 2.420110 8.659425 30 C 9.985005 5.207664 12.159769 2.794542 9.706832 31 C 11.210592 6.617583 13.435054 4.228140 10.781430 32 H 4.949346 4.215000 4.827112 5.691299 6.038676 33 H 3.193495 3.840114 6.118093 4.646321 3.874323 34 H 2.645576 4.612635 5.095261 6.041763 4.138876 35 H 6.409986 4.863144 5.732638 4.903167 6.530399 36 H 6.161586 5.777406 4.325835 6.400539 6.584979 37 H 7.010156 4.625233 5.933988 5.362625 7.595334 38 H 3.695426 5.686343 5.117751 5.629169 3.157135 39 H 4.696125 7.296698 3.367186 7.442494 4.277550 40 H 5.036511 8.496835 2.160048 9.970510 6.306269 41 H 5.777100 9.441136 2.140363 9.855000 5.525635 42 H 1.080579 6.939687 5.170028 8.183444 3.150172 43 H 7.619109 1.079313 9.814885 2.940431 8.493802 44 H 3.135821 8.508933 6.193687 8.515203 1.080719 45 H 9.031081 2.725888 11.340415 2.160181 9.479153 46 H 7.315864 4.032310 8.856805 2.142823 6.987118 47 H 10.750994 5.063623 13.193129 3.402070 10.820667 48 H 9.376417 5.889394 11.147971 3.402579 8.736877 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806136 6.143108 8.073158 7.520612 8.388543 33 H 5.737161 4.932121 6.831352 6.168570 7.019944 34 H 7.075855 6.483999 8.289654 7.789211 8.607673 35 H 6.228331 4.705070 7.171106 5.889992 7.028784 36 H 7.682953 6.378101 8.743808 7.617253 8.718051 37 H 6.505456 5.570993 7.606697 6.820928 7.747073 38 H 6.959850 5.265368 7.809254 6.338702 7.541533 39 H 8.828310 7.042253 9.714187 8.117332 9.400683 40 H 11.134235 10.228519 12.370556 11.558873 12.568282 41 H 11.231743 9.510620 12.167566 10.591848 11.879306 42 H 9.171179 8.481509 10.279390 9.667317 10.508048 43 H 2.911877 4.308464 4.245221 5.306976 5.283365 44 H 9.651376 8.140497 10.355373 8.957764 10.039802 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339425 3.261690 0.000000 34 H 9.971757 2.607930 1.776995 0.000000 35 H 8.275539 3.056799 4.260233 4.741854 0.000000 36 H 10.002457 2.497682 4.720022 4.531790 1.773557 37 H 9.062136 2.474143 4.856483 4.875070 1.772129 38 H 8.709857 4.038314 2.607910 3.470405 3.481981 39 H 10.552869 4.316411 4.532601 4.583818 3.554046 40 H 13.930722 4.477541 6.132898 4.634446 6.440783 41 H 13.029256 5.793649 6.596469 6.109987 5.567835 42 H 11.779979 4.913409 3.572568 2.544426 6.844853 43 H 6.622371 5.148459 4.681880 5.396933 5.917519 44 H 11.016925 6.969712 4.771450 5.191000 7.127659 45 H 4.579729 6.834851 5.941157 7.096594 6.686545 46 H 4.594104 5.578117 4.441493 5.976120 3.856666 47 H 2.673828 8.949032 7.719879 9.129431 8.186933 48 H 2.673286 8.049714 6.655096 8.309814 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983784 4.816385 0.000000 39 H 3.172088 4.713900 2.411614 0.000000 40 H 4.945667 6.135938 6.050701 4.946158 0.000000 41 H 4.526606 6.290911 4.766488 2.496798 4.293169 42 H 6.431121 7.187118 4.525691 5.368897 4.686322 43 H 6.811407 5.584015 6.681920 8.357022 9.336746 44 H 7.267918 8.342357 3.680390 4.659992 7.120914 45 H 7.986552 6.708203 7.486713 9.330539 11.168720 46 H 5.554952 4.968873 4.350235 6.025492 9.475619 47 H 9.725730 8.515305 8.840209 10.770718 13.271289 48 H 7.866938 7.239295 6.419500 8.091039 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245825 0.000000 43 H 10.485732 7.604712 0.000000 44 H 5.789354 4.165970 9.320107 0.000000 45 H 11.665535 9.218017 2.251058 10.132346 0.000000 46 H 8.494208 7.927780 4.779872 7.380576 4.288990 47 H 13.217120 11.093092 4.694034 11.287952 2.451716 48 H 10.537408 10.067831 6.327539 8.914821 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722342491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2264 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000746 -0.000003532 -0.000002347 2 9 0.000000499 -0.000002557 -0.000000405 3 9 -0.000000326 0.000001671 0.000000454 4 8 -0.000000299 0.000001711 0.000000753 5 7 0.000000177 -0.000000957 0.000003436 6 7 -0.000000004 -0.000000379 -0.000001677 7 7 -0.000000221 0.000000550 0.000004372 8 7 0.000000033 -0.000001214 0.000006345 9 7 -0.000000651 0.000002425 -0.000000750 10 6 -0.000000103 0.000000130 0.000000180 11 6 0.000000142 -0.000000480 -0.000001857 12 6 0.000000266 -0.000001524 0.000001631 13 6 -0.000000117 0.000000502 0.000000396 14 6 -0.000000193 0.000001249 -0.000003134 15 6 0.000000348 -0.000001146 -0.000002046 16 6 0.000000249 -0.000000745 -0.000000196 17 6 -0.000000477 0.000002294 0.000000694 18 6 0.000000469 -0.000001376 -0.000001856 19 6 0.000000035 -0.000000486 -0.000000023 20 6 -0.000000476 0.000002726 0.000000737 21 6 0.000000130 -0.000001921 0.000004636 22 6 0.000000645 -0.000003180 -0.000002457 23 6 -0.000000308 0.000001283 0.000000504 24 6 0.000000163 -0.000000586 -0.000001675 25 6 -0.000000072 0.000000286 0.000005936 26 6 0.000000224 -0.000001554 -0.000002131 27 6 -0.000000226 0.000001181 -0.000001055 28 6 0.000000138 -0.000000837 -0.000001656 29 6 -0.000000585 0.000001984 -0.000000996 30 6 -0.000000312 0.000000963 -0.000001198 31 6 0.000000192 0.000002050 -0.000001263 32 1 0.000000337 -0.000001494 -0.000002220 33 1 0.000000296 -0.000001629 0.000001624 34 1 0.000000502 -0.000002716 0.000001198 35 1 -0.000000386 0.000002300 -0.000002768 36 1 -0.000000271 0.000001786 -0.000003110 37 1 -0.000000040 0.000000787 -0.000004592 38 1 -0.000000427 0.000001796 0.000002065 39 1 -0.000000689 0.000003381 0.000000960 40 1 0.000000320 -0.000001558 -0.000000259 41 1 -0.000000819 0.000004080 0.000001081 42 1 0.000000562 -0.000003300 0.000004216 43 1 0.000000895 -0.000004335 -0.000002601 44 1 -0.000000467 0.000001465 0.000007067 45 1 0.000000653 -0.000002928 -0.000002591 46 1 -0.000000334 0.000001955 -0.000000823 47 1 0.000000402 -0.000001522 -0.000002155 48 1 -0.000000621 0.000003400 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007067 RMS 0.000001918 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 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= -3.37D-11 DEPred=-1.72D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00277 0.00297 0.00365 0.00547 Eigenvalues --- 0.00643 0.01018 0.01306 0.01538 0.01598 Eigenvalues --- 0.01841 0.01882 0.02013 0.02117 0.02131 Eigenvalues --- 0.02172 0.02181 0.02201 0.02214 0.02222 Eigenvalues --- 0.02233 0.02238 0.02256 0.02262 0.02269 Eigenvalues --- 0.02286 0.02305 0.02315 0.02331 0.02513 Eigenvalues --- 0.02533 0.02834 0.02974 0.03908 0.04742 Eigenvalues --- 0.04960 0.05007 0.05536 0.05597 0.05691 Eigenvalues --- 0.05808 0.05894 0.06726 0.06801 0.07203 Eigenvalues --- 0.07939 0.08245 0.08567 0.09429 0.12676 Eigenvalues --- 0.14999 0.15392 0.15745 0.15971 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16016 Eigenvalues --- 0.16050 0.16098 0.16109 0.16604 0.17219 Eigenvalues --- 0.18306 0.19157 0.20435 0.21988 0.22391 Eigenvalues --- 0.22785 0.23209 0.23527 0.24061 0.24246 Eigenvalues --- 0.24399 0.24739 0.24809 0.24855 0.25021 Eigenvalues --- 0.25093 0.25825 0.26188 0.26509 0.27576 Eigenvalues --- 0.28582 0.28941 0.29480 0.31040 0.32011 Eigenvalues --- 0.32485 0.32932 0.34264 0.34573 0.34702 Eigenvalues --- 0.34788 0.34833 0.34999 0.35226 0.35345 Eigenvalues --- 0.35516 0.35556 0.35570 0.35628 0.35714 Eigenvalues --- 0.35736 0.35780 0.35961 0.35996 0.36297 Eigenvalues --- 0.36539 0.40526 0.42188 0.42854 0.43136 Eigenvalues --- 0.43407 0.44812 0.45599 0.46276 0.46912 Eigenvalues --- 0.47134 0.47370 0.47681 0.48000 0.48147 Eigenvalues --- 0.48890 0.49644 0.50041 0.51739 0.52673 Eigenvalues --- 0.53310 0.55605 0.55919 0.56667 0.61458 Eigenvalues --- 0.64823 0.67357 1.30498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.84237920D-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: 0.21630 0.78370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.831986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737055 2.564735 2 9 0 -3.544779 -1.107374 1.738451 3 9 0 -7.011337 -1.099629 -1.401434 4 8 0 -0.866041 0.263503 -1.274681 5 7 0 -2.120272 2.042329 0.700349 6 7 0 1.542528 -1.025595 0.240067 7 7 0 -1.828664 2.733635 -0.426304 8 7 0 -3.467614 3.764069 0.718070 9 7 0 8.636042 0.981122 -1.648131 10 6 0 -1.556168 -0.220551 -0.145396 11 6 0 -0.890701 -1.571301 0.260463 12 6 0 -1.423966 0.804104 1.004498 13 6 0 -3.034903 -0.459606 -0.480263 14 6 0 -0.808298 -2.532546 -0.929256 15 6 0 0.475834 -1.395606 0.874106 16 6 0 -3.959173 -0.888797 0.467910 17 6 0 -3.520964 -0.258230 -1.770972 18 6 0 2.648814 -0.981797 1.064796 19 6 0 -5.295035 -1.111727 0.193875 20 6 0 -4.854967 -0.468470 -2.098807 21 6 0 -3.099393 2.671293 1.364282 22 6 0 2.405623 -1.334656 2.360992 23 6 0 -5.718571 -0.891582 -1.105086 24 6 0 3.945442 -0.568352 0.497395 25 6 0 -2.664450 3.753310 -0.371631 26 6 0 5.125017 -0.624025 1.248538 27 6 0 4.006346 -0.107716 -0.821932 28 6 0 6.332197 -0.226158 0.702679 29 6 0 5.208932 0.291780 -1.378957 30 6 0 6.379055 0.234971 -0.616906 31 6 0 7.627768 0.647613 -1.187559 32 1 0 -1.534384 -2.011844 1.025329 33 1 0 -0.367364 1.031243 1.152878 34 1 0 -1.840875 0.414374 1.931305 35 1 0 -0.152130 -2.126597 -1.698682 36 1 0 -1.796697 -2.698725 -1.361677 37 1 0 -0.410319 -3.496101 -0.604043 38 1 0 -1.061908 1.216712 -1.353993 39 1 0 -2.822820 0.065066 -2.532458 40 1 0 -5.975418 -1.444180 0.967226 41 1 0 -5.224021 -0.310123 -3.104706 42 1 0 -3.501651 2.306733 2.298591 43 1 0 3.091893 -1.375259 3.193038 44 1 0 -2.689599 4.510794 -1.142046 45 1 0 5.107726 -0.987222 2.269407 46 1 0 3.094616 -0.066141 -1.404070 47 1 0 7.240169 -0.273726 1.292413 48 1 0 5.246067 0.648858 -2.401625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621143 4.258392 6.295940 0.000000 5 N 5.098841 3.609363 6.181578 2.939057 0.000000 6 N 2.557018 5.304011 8.710259 3.123690 4.800012 7 N 5.965143 4.731233 6.519578 2.783512 1.353620 8 N 7.173623 4.977759 6.380112 4.795123 2.186329 9 N 9.344852 12.814178 15.787048 9.536458 11.060733 10 C 3.868209 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842351 12 C 3.690256 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913772 14 C 3.907569 4.078738 6.383878 2.817897 5.030543 15 C 1.746421 4.122560 7.830927 3.028293 4.311537 16 C 5.224232 1.354168 3.585332 3.732543 3.468008 17 C 6.263104 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231387 9.970692 4.402060 5.658828 19 C 6.523385 2.334337 2.343256 4.864555 4.503743 20 C 7.400924 4.104795 2.352578 4.138417 4.649510 21 C 5.974321 3.823179 6.096913 4.213009 1.339807 22 C 1.715954 5.987195 10.143482 5.145485 5.886041 23 C 7.484980 3.585755 1.342516 4.990995 4.981484 24 C 3.981276 7.611451 11.132781 5.194479 6.606794 25 C 7.101048 5.371561 6.595979 4.028465 2.091107 26 C 4.702330 8.697069 12.431397 6.561030 7.739778 27 C 4.972725 8.035818 11.077412 4.907438 6.668993 28 C 6.075434 9.970157 13.536623 7.480933 8.751587 29 C 6.288949 9.396985 12.299248 6.075934 7.816979 30 C 6.760022 10.287472 13.479587 7.274951 8.788644 31 C 8.189624 11.681923 14.744559 8.502937 10.026650 32 H 2.768343 2.316960 6.059565 3.303624 4.109160 33 H 3.302323 3.874603 7.430175 2.594446 2.073587 34 H 3.426741 2.292640 6.335064 3.354312 2.059988 35 H 4.375193 4.935865 6.942027 2.530221 5.197006 36 H 4.777784 3.898587 5.454462 3.106201 5.180178 37 H 3.805490 4.584555 7.067698 3.846045 5.941345 38 H 5.231080 4.596655 6.384622 0.976351 2.453996 39 H 6.480286 4.487371 4.492150 2.334601 3.854112 40 H 6.918754 2.572204 2.608139 5.835071 5.204721 41 H 8.358690 5.187642 2.592095 4.761304 5.444789 42 H 5.873641 3.460020 6.132812 4.887689 2.128966 43 H 2.451548 6.799485 11.102270 6.189612 6.712679 44 H 8.037832 6.371217 7.086717 4.624115 3.132391 45 H 4.431611 8.669613 12.663309 7.057674 7.992751 46 H 4.903117 7.418974 10.158661 3.976457 6.005770 47 H 6.773649 10.826312 14.527365 8.519931 9.660874 48 H 7.111390 9.874390 12.421818 6.227068 8.113381 6 7 8 9 10 6 N 0.000000 7 N 5.093211 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609872 10.680554 12.642871 0.000000 10 C 3.224685 2.979997 4.502932 10.372241 0.000000 11 C 2.493755 4.459137 5.942732 10.045717 1.559517 12 C 3.568226 2.435994 3.608314 10.405361 1.545851 13 C 4.668200 3.413900 4.411652 11.817385 1.534908 14 C 3.027309 5.387650 7.030861 10.102387 2.553246 15 C 1.294893 4.904325 6.495950 8.865637 2.559134 16 C 5.508115 4.296592 4.685443 12.907892 2.568488 17 C 5.502006 3.690971 4.730440 12.220634 2.550361 18 C 1.380567 6.006299 7.749462 6.860023 4.441389 19 C 6.838261 5.214131 5.233320 14.207319 3.858552 20 C 6.834373 4.712669 5.270098 13.576146 3.841790 21 C 6.039724 2.196551 1.321868 12.233223 3.608800 22 C 2.310578 6.499938 7.949283 7.762346 4.818609 23 C 7.385862 5.360441 5.483229 14.486437 4.323990 24 C 2.459530 6.715403 8.589061 5.385711 5.549942 25 C 6.396153 1.319570 1.353749 11.705367 4.131712 26 C 3.743327 7.901433 9.662819 4.826437 6.836964 27 C 2.835621 6.502087 8.557009 4.827242 5.604640 28 C 4.877914 8.754121 10.581042 3.505928 7.933824 29 C 4.218915 7.509857 9.577931 3.506099 6.895704 30 C 5.071038 8.581742 10.544837 2.591169 7.962260 31 C 6.470541 9.713656 11.681234 1.157571 9.283561 32 H 3.325162 4.971258 6.098603 10.933563 2.140047 33 H 2.951524 2.743602 4.155592 9.429183 2.160037 34 H 4.047371 3.307180 3.916462 11.085998 2.190177 35 H 2.800503 5.296373 7.178653 9.321612 2.831436 36 H 4.063911 5.512394 6.991782 11.066409 2.771018 37 H 3.260296 6.391628 7.987810 10.147527 3.500365 38 H 3.788410 1.936383 4.070614 9.705269 1.941835 39 H 5.285139 3.541962 4.966318 11.529385 2.717360 40 H 7.564620 6.049102 5.785933 15.040510 4.718576 41 H 7.581925 5.288360 5.856417 13.996081 4.713669 42 H 6.386366 3.225862 2.150125 12.831892 4.018102 43 H 3.353033 7.361693 8.692829 7.728327 5.838061 44 H 7.104417 2.100427 2.150101 11.873705 4.966247 45 H 4.102478 8.320164 9.925616 5.627655 7.129273 46 H 2.456159 5.747474 7.889033 5.644797 4.820570 47 H 5.842589 9.707828 11.458196 3.488539 8.913229 48 H 4.847529 7.635444 9.765514 3.488565 7.219200 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909461 3.877588 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818638 4.482313 17 C 3.573397 3.637196 1.393821 3.638620 4.925896 18 C 3.677314 4.447540 5.913082 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838487 5.817751 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908803 2.534343 3.634423 6.131018 5.437112 22 C 3.915861 4.591309 6.199820 4.752889 2.436930 23 C 5.063109 5.076351 2.789100 5.180199 6.522415 24 C 4.944727 5.565189 7.049316 5.337737 3.586703 25 C 5.647762 3.482865 4.230567 6.577860 6.158293 26 C 6.169480 6.707330 8.342666 6.602232 4.727625 27 C 5.224436 5.801340 7.058311 5.391857 4.123072 28 C 7.360382 7.830108 9.444386 7.679148 5.974445 29 C 6.585157 7.066730 8.326647 6.662290 5.506885 30 C 7.541999 7.989994 9.440536 7.708097 6.303167 31 C 8.921024 9.314692 10.743313 9.019277 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584239 34 H 2.763593 1.088427 2.829347 4.234780 3.124234 35 H 2.166123 4.184944 3.545953 1.089664 2.747348 36 H 2.173305 4.243528 2.706234 1.091575 3.444016 37 H 2.164022 4.701771 4.015479 1.092057 2.717033 38 H 3.226266 2.421531 2.732427 3.781753 3.762084 39 H 3.769773 3.874665 2.128794 3.657341 4.961789 40 H 5.135175 5.076602 3.422168 5.610732 6.452107 41 H 5.629617 5.706792 3.420860 5.400959 7.035450 42 H 5.100017 2.872167 3.948736 6.410286 5.617549 43 H 4.949695 5.471042 7.202027 5.791727 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997885 45 H 6.352804 6.889981 8.610544 6.900638 4.854695 46 H 4.573721 5.193853 6.211219 4.641265 3.716932 47 H 8.298172 8.735664 10.428520 8.649618 6.869485 48 H 7.048102 7.491003 8.572911 6.996038 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770536 4.311571 6.817378 4.527907 4.993309 22 C 6.655311 7.304536 1.365202 8.002888 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809538 1.474491 9.261414 9.175916 25 C 4.891860 4.334077 7.260533 5.559528 5.060131 26 C 9.121512 9.165382 2.508653 10.484638 10.527535 27 C 8.106989 7.588394 2.483274 9.410398 8.960101 28 C 10.315353 10.158974 3.777490 11.672002 11.535149 29 C 9.426496 8.755985 3.761400 10.713401 10.118212 30 C 10.455555 9.979253 4.268881 11.779446 11.353154 31 C 11.805013 11.200676 5.702461 13.114972 12.565615 32 H 2.729753 3.852397 4.308329 3.955253 4.813367 33 H 4.129991 4.489636 3.627316 5.458383 5.741182 34 H 2.885648 4.120916 4.780946 4.156786 5.109399 35 H 4.551905 3.852929 4.097886 5.573258 5.002615 36 H 3.361477 3.016063 5.347728 4.144475 3.856217 37 H 4.532272 4.639143 4.297097 5.493848 5.581735 38 H 4.018288 2.897634 4.945042 5.073154 4.216857 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083101 42 H 3.711082 4.810484 7.082718 4.396808 5.373112 43 H 7.574991 8.343801 2.209195 8.910947 9.590540 44 H 5.775756 4.881630 7.971033 6.339221 5.513373 45 H 9.244659 9.555646 2.738131 10.608523 10.890621 46 H 7.344182 6.628530 2.670668 8.604238 7.990018 47 H 11.246482 11.188679 4.651205 12.611120 12.563065 48 H 9.763968 8.836366 4.628265 10.997778 10.167153 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064776 8.843785 0.000000 24 C 7.802339 2.535993 9.801305 0.000000 25 C 2.091251 7.685068 5.607195 7.944976 0.000000 26 C 8.860781 3.022855 11.099303 1.399540 9.080848 27 C 7.936873 3.768116 9.760565 1.398756 7.720739 28 C 9.888773 4.404175 12.203762 2.419884 9.895957 29 C 9.067288 4.948844 10.994802 2.420110 8.659506 30 C 9.985076 5.207664 12.159770 2.794542 9.706897 31 C 11.210672 6.617583 13.435055 4.228140 10.781505 32 H 4.949335 4.215001 4.827119 5.691298 6.038671 33 H 3.193499 3.840114 6.118094 4.646360 3.874323 34 H 2.645575 4.612644 5.095264 6.041797 4.138875 35 H 6.409981 4.863149 5.732616 4.903160 6.530399 36 H 6.161572 5.777408 4.325818 6.400532 6.584979 37 H 7.010148 4.625235 5.933979 5.362605 7.595333 38 H 3.695426 5.686330 5.117751 5.629177 3.157136 39 H 4.696115 7.296689 3.367186 7.442486 4.277546 40 H 5.036496 8.496848 2.160049 9.970520 6.306262 41 H 5.777087 9.441132 2.140363 9.854991 5.525630 42 H 1.080579 6.939703 5.170007 8.183496 3.150172 43 H 7.619118 1.079313 9.814891 2.940431 8.493796 44 H 3.135821 8.508928 6.193683 8.515237 1.080719 45 H 9.031101 2.725887 11.340417 2.160181 9.479158 46 H 7.315946 4.032311 8.856806 2.142823 6.987201 47 H 10.751039 5.063622 13.193130 3.402070 10.820699 48 H 9.376514 5.889395 11.147971 3.402579 8.736978 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143107 8.073157 7.520610 8.388541 33 H 5.737187 4.932184 6.831388 6.168636 7.019997 34 H 7.075881 6.484048 8.289687 7.789265 8.607718 35 H 6.228331 4.705050 7.171102 5.889971 7.028771 36 H 7.682951 6.378085 8.743802 7.617235 8.718038 37 H 6.505445 5.570956 7.606679 6.820888 7.747042 38 H 6.959850 5.265396 7.809261 6.338734 7.541554 39 H 8.828300 7.042248 9.714178 8.117327 9.400676 40 H 11.134246 10.228530 12.370568 11.558885 12.568294 41 H 11.231734 9.510609 12.167555 10.591836 11.879295 42 H 9.171223 8.481582 10.279447 9.667401 10.508124 43 H 2.911876 4.308465 4.245220 5.306978 5.283365 44 H 9.651398 8.140565 10.355411 8.957846 10.039867 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339482 3.261684 0.000000 34 H 9.971806 2.607924 1.776995 0.000000 35 H 8.275525 3.056800 4.260243 4.741856 0.000000 36 H 10.002442 2.497681 4.720026 4.531784 1.773557 37 H 9.062102 2.474145 4.856487 4.875069 1.772128 38 H 8.709882 4.038314 2.607909 3.470406 3.481985 39 H 10.552862 4.316418 4.532600 4.583820 3.554033 40 H 13.930735 4.477544 6.132899 4.634449 6.440763 41 H 13.029244 5.793657 6.596468 6.109989 5.567814 42 H 11.780063 4.913394 3.572574 2.544425 6.844844 43 H 6.622372 5.148460 4.681876 5.396939 5.917526 44 H 11.017001 6.969709 4.771449 5.191000 7.127661 45 H 4.579729 6.834852 5.941165 7.096607 6.686553 46 H 4.594104 5.578116 4.441570 5.976177 3.856635 47 H 2.673828 8.949031 7.719907 9.129459 8.186932 48 H 2.673286 8.049712 6.655173 8.309875 6.110468 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816389 0.000000 39 H 3.172096 4.713900 2.411613 0.000000 40 H 4.945642 6.135927 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431099 7.187107 4.525689 5.368884 4.686300 43 H 6.811410 5.584020 6.681905 8.357012 9.336761 44 H 7.267922 8.342358 3.680391 4.659989 7.120909 45 H 7.986556 6.708204 7.486703 9.330528 11.168731 46 H 5.554930 4.968826 4.350277 6.025489 9.475629 47 H 9.725727 8.515292 8.840211 10.770708 13.271301 48 H 7.866915 7.239247 6.419544 8.091036 11.901752 41 42 43 44 45 41 H 0.000000 42 H 6.245808 0.000000 43 H 10.485728 7.604729 0.000000 44 H 5.789350 4.165969 9.320098 0.000000 45 H 11.665527 9.218044 2.251055 10.132348 0.000000 46 H 8.494198 7.927860 4.779874 7.380660 4.288990 47 H 13.217110 11.093144 4.694033 11.287981 2.451715 48 H 10.537396 10.067927 6.327541 8.914925 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715242458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2056. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1451 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3222 2903. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000754 -0.000003495 -0.000002554 2 9 0.000000483 -0.000002492 -0.000000584 3 9 -0.000000348 0.000001666 0.000000495 4 8 -0.000000431 0.000001651 0.000000734 5 7 0.000000130 -0.000001151 0.000003502 6 7 0.000000325 -0.000000206 -0.000001724 7 7 -0.000000305 0.000000434 0.000004454 8 7 0.000000035 -0.000000895 0.000006068 9 7 -0.000000363 0.000002560 -0.000000870 10 6 -0.000000003 0.000000085 0.000000248 11 6 0.000000061 -0.000000372 -0.000001759 12 6 0.000000178 -0.000001364 0.000001565 13 6 -0.000000049 0.000000603 0.000000194 14 6 -0.000000107 0.000001209 -0.000003136 15 6 0.000000161 -0.000001384 -0.000001842 16 6 0.000000088 -0.000000873 0.000000206 17 6 -0.000000407 0.000002324 0.000000764 18 6 0.000000178 -0.000001394 -0.000002072 19 6 0.000000171 -0.000000455 0.000000036 20 6 -0.000000603 0.000002692 0.000000795 21 6 0.000000509 -0.000002173 0.000004615 22 6 0.000000730 -0.000003246 -0.000002322 23 6 -0.000000228 0.000001332 0.000000315 24 6 0.000000133 -0.000000589 -0.000001750 25 6 -0.000000302 0.000000500 0.000006027 26 6 0.000000314 -0.000001623 -0.000002084 27 6 -0.000000244 0.000001185 -0.000000932 28 6 0.000000303 -0.000000800 -0.000001863 29 6 -0.000000345 0.000002079 -0.000000937 30 6 -0.000000198 0.000001026 -0.000001247 31 6 -0.000000417 0.000001803 -0.000000999 32 1 0.000000341 -0.000001478 -0.000002283 33 1 0.000000269 -0.000001633 0.000001665 34 1 0.000000514 -0.000002823 0.000001197 35 1 -0.000000373 0.000002307 -0.000002783 36 1 -0.000000274 0.000001788 -0.000003119 37 1 -0.000000041 0.000000791 -0.000004573 38 1 -0.000000385 0.000001816 0.000002103 39 1 -0.000000668 0.000003352 0.000000949 40 1 0.000000281 -0.000001550 -0.000000299 41 1 -0.000000804 0.000004075 0.000001106 42 1 0.000000538 -0.000003332 0.000004260 43 1 0.000000873 -0.000004317 -0.000002597 44 1 -0.000000425 0.000001448 0.000007032 45 1 0.000000638 -0.000002983 -0.000002641 46 1 -0.000000383 0.000002021 -0.000000782 47 1 0.000000342 -0.000001577 -0.000002230 48 1 -0.000000649 0.000003456 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007032 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000045 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 74 DE= 3.87D-11 DEPred=-3.83D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00066 0.00278 0.00312 0.00414 0.00516 Eigenvalues --- 0.00617 0.01019 0.01279 0.01494 0.01622 Eigenvalues --- 0.01834 0.01863 0.02011 0.02105 0.02124 Eigenvalues --- 0.02172 0.02178 0.02184 0.02214 0.02220 Eigenvalues --- 0.02230 0.02238 0.02248 0.02253 0.02270 Eigenvalues --- 0.02280 0.02303 0.02314 0.02328 0.02483 Eigenvalues --- 0.02532 0.02748 0.02966 0.03850 0.04627 Eigenvalues --- 0.04899 0.04939 0.05364 0.05575 0.05670 Eigenvalues --- 0.05686 0.05891 0.06670 0.06720 0.07201 Eigenvalues --- 0.07531 0.08122 0.08608 0.09341 0.11896 Eigenvalues --- 0.13874 0.14679 0.15623 0.15954 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16028 0.16081 0.16100 0.16619 0.17083 Eigenvalues --- 0.17740 0.19049 0.20212 0.21949 0.22300 Eigenvalues --- 0.22628 0.22770 0.23410 0.23697 0.24127 Eigenvalues --- 0.24215 0.24622 0.24825 0.24860 0.25004 Eigenvalues --- 0.25042 0.25790 0.26010 0.26596 0.27522 Eigenvalues --- 0.28049 0.28808 0.29479 0.30718 0.31972 Eigenvalues --- 0.32048 0.32531 0.33917 0.34558 0.34687 Eigenvalues --- 0.34779 0.34810 0.34986 0.35139 0.35258 Eigenvalues --- 0.35454 0.35516 0.35549 0.35559 0.35634 Eigenvalues --- 0.35708 0.35755 0.35781 0.35990 0.36218 Eigenvalues --- 0.36488 0.40024 0.41554 0.42262 0.42853 Eigenvalues --- 0.43327 0.44218 0.44858 0.46071 0.46607 Eigenvalues --- 0.46782 0.47139 0.47701 0.47878 0.48118 Eigenvalues --- 0.48749 0.49122 0.49495 0.51229 0.52044 Eigenvalues --- 0.52563 0.54481 0.55225 0.56582 0.61339 Eigenvalues --- 0.64591 0.65910 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.99174155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76626 0.23374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 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0.00161 D80 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 -0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13402 D87 3.13863 -0.00000 -0.00000 0.00000 -0.00000 3.13863 D88 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00295 D89 -3.03544 0.00000 0.00000 -0.00000 0.00000 -3.03544 D90 0.10675 0.00000 0.00000 -0.00000 0.00000 0.10675 D91 0.11095 0.00000 0.00000 -0.00000 0.00000 0.11095 D92 -3.03004 0.00000 0.00000 -0.00000 0.00000 -3.03004 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 0.00000 -3.14015 D97 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 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-0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 0.00000 0.00000 3.13759 D120 -0.00270 -0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.468880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737070 2.564730 2 9 0 -3.544775 -1.107370 1.738455 3 9 0 -7.011344 -1.099625 -1.401419 4 8 0 -0.866045 0.263493 -1.274690 5 7 0 -2.120263 2.042328 0.700340 6 7 0 1.542525 -1.025598 0.240066 7 7 0 -1.828661 2.733627 -0.426319 8 7 0 -3.467590 3.764080 0.718068 9 7 0 8.636037 0.981143 -1.648118 10 6 0 -1.556168 -0.220557 -0.145401 11 6 0 -0.890703 -1.571307 0.260459 12 6 0 -1.423960 0.804101 1.004490 13 6 0 -3.034905 -0.459608 -0.480263 14 6 0 -0.808300 -2.532553 -0.929260 15 6 0 0.475832 -1.395613 0.874102 16 6 0 -3.959173 -0.888795 0.467915 17 6 0 -3.520969 -0.258234 -1.770970 18 6 0 2.648811 -0.981801 1.064795 19 6 0 -5.295036 -1.111722 0.193884 20 6 0 -4.854974 -0.468472 -2.098801 21 6 0 -3.099371 2.671304 1.364281 22 6 0 2.405620 -1.334667 2.360989 23 6 0 -5.718576 -0.891580 -1.105076 24 6 0 3.945439 -0.568351 0.497397 25 6 0 -2.664438 3.753309 -0.371642 26 6 0 5.125013 -0.624029 1.248540 27 6 0 4.006342 -0.107706 -0.821926 28 6 0 6.332193 -0.226156 0.702683 29 6 0 5.208927 0.291795 -1.378949 30 6 0 6.379051 0.234982 -0.616898 31 6 0 7.627763 0.647629 -1.187549 32 1 0 -1.534387 -2.011849 1.025323 33 1 0 -0.367357 1.031237 1.152867 34 1 0 -1.840868 0.414374 1.931299 35 1 0 -0.152130 -2.126604 -1.698685 36 1 0 -1.796699 -2.698730 -1.361683 37 1 0 -0.410323 -3.496108 -0.604046 38 1 0 -1.061910 1.216702 -1.354003 39 1 0 -2.822827 0.065057 -2.532459 40 1 0 -5.975418 -1.444172 0.967237 41 1 0 -5.224031 -0.310127 -3.104699 42 1 0 -3.501622 2.306750 2.298596 43 1 0 3.091889 -1.375272 3.193036 44 1 0 -2.689589 4.510790 -1.142060 45 1 0 5.107723 -0.987232 2.269407 46 1 0 3.094612 -0.066129 -1.404064 47 1 0 7.240165 -0.273727 1.292417 48 1 0 5.246062 0.648880 -2.401615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418641 0.000000 3 F 8.739291 4.677175 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098846 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304006 8.710260 3.123692 4.800004 7 N 5.965150 4.731231 6.519574 2.783510 1.353620 8 N 7.173626 4.977767 6.380128 4.795126 2.186329 9 N 9.344852 12.814170 15.787051 9.536458 11.060712 10 C 3.868211 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690260 2.947929 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913774 14 C 3.907566 4.078743 6.383883 2.817894 5.030544 15 C 1.746420 4.122556 7.830926 3.028296 4.311535 16 C 5.224228 1.354168 3.585332 3.732543 3.468010 17 C 6.263104 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231380 9.970691 4.402063 5.658821 19 C 6.523380 2.334337 2.343256 4.864555 4.503745 20 C 7.400922 4.104795 2.352578 4.138416 4.649511 21 C 5.974323 3.823187 6.096927 4.213011 1.339807 22 C 1.715954 5.987187 10.143479 5.145490 5.886039 23 C 7.484976 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611443 11.132782 5.194481 6.606781 25 C 7.101053 5.371564 6.595983 4.028465 2.091107 26 C 4.702330 8.697061 12.431397 6.561033 7.739767 27 C 4.972725 8.035810 11.077414 4.907436 6.668975 28 C 6.075434 9.970149 13.536623 7.480935 8.751573 29 C 6.288949 9.396977 12.299251 6.075933 7.816958 30 C 6.760022 10.287464 13.479589 7.274951 8.788626 31 C 8.189624 11.681915 14.744561 8.502937 10.026630 32 H 2.768343 2.316960 6.059562 3.303623 4.109162 33 H 3.302329 3.874602 7.430175 2.594446 2.073587 34 H 3.426743 2.292639 6.335062 3.354312 2.059989 35 H 4.375190 4.935870 6.942036 2.530220 5.197005 36 H 4.777783 3.898596 5.454469 3.106195 5.180179 37 H 3.805485 4.584558 7.067702 3.846043 5.941346 38 H 5.231087 4.596654 6.384621 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334600 3.854113 40 H 6.918749 2.572204 2.608139 5.835071 5.204722 41 H 8.358689 5.187642 2.592095 4.761304 5.444790 42 H 5.873639 3.460034 6.132833 4.887693 2.128966 43 H 2.451548 6.799477 11.102266 6.189617 6.712678 44 H 8.037838 6.371218 7.086719 4.624115 3.132391 45 H 4.431611 8.669606 12.663308 7.057679 7.992745 46 H 4.903116 7.418967 10.158664 3.976454 6.005749 47 H 6.773649 10.826304 14.527366 8.519934 9.660863 48 H 7.111390 9.874382 12.421822 6.227064 8.113357 6 7 8 9 10 6 N 0.000000 7 N 5.093205 0.000000 8 N 6.947716 2.248898 0.000000 9 N 7.609873 10.680538 12.642839 0.000000 10 C 3.224683 2.979995 4.502937 10.372237 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568218 2.435994 3.608315 10.405345 1.545851 13 C 4.668200 3.413896 4.411661 11.817383 1.534907 14 C 3.027311 5.387647 7.030867 10.102392 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559134 16 C 5.508113 4.296589 4.685453 12.907888 2.568488 17 C 5.502008 3.690966 4.730451 12.220637 2.550360 18 C 1.380567 6.006296 7.749450 6.860024 4.441387 19 C 6.838260 5.214127 5.233333 14.207317 3.858552 20 C 6.834375 4.712665 5.270112 13.576151 3.841790 21 C 6.039714 2.196551 1.321868 12.233193 3.608805 22 C 2.310578 6.499941 7.949277 7.762346 4.818610 23 C 7.385862 5.360436 5.483243 14.486439 4.323990 24 C 2.459530 6.715395 8.589042 5.385711 5.549940 25 C 6.396146 1.319570 1.353749 11.705343 4.131713 26 C 3.743327 7.901429 9.662801 4.826437 6.836962 27 C 2.835621 6.502072 8.556984 4.827242 5.604635 28 C 4.877914 8.754114 10.581020 3.505928 7.933822 29 C 4.218914 7.509840 9.577901 3.506100 6.895699 30 C 5.071038 8.581729 10.544809 2.591169 7.962256 31 C 6.470541 9.713641 11.681203 1.157571 9.283556 32 H 3.325163 4.971258 6.098609 10.933564 2.140047 33 H 2.951513 2.743605 4.155589 9.429164 2.160037 34 H 4.047362 3.307180 3.916463 11.085982 2.190176 35 H 2.800504 5.296369 7.178658 9.321616 2.831437 36 H 4.063913 5.512389 6.991791 11.066413 2.771017 37 H 3.260301 6.391625 7.987815 10.147537 3.500365 38 H 3.788410 1.936380 4.070615 9.705265 1.941835 39 H 5.285142 3.541957 4.966328 11.529390 2.717360 40 H 7.564618 6.049099 5.785946 15.040507 4.718577 41 H 7.581927 5.288355 5.856431 13.996088 4.713669 42 H 6.386353 3.225862 2.150125 12.831857 4.018108 43 H 3.353033 7.361697 8.692823 7.728327 5.838062 44 H 7.104411 2.100426 2.150102 11.873682 4.966247 45 H 4.102478 8.320165 9.925603 5.627655 7.129273 46 H 2.456159 5.747454 7.889007 5.644798 4.820564 47 H 5.842590 9.707823 11.458175 3.488538 8.913228 48 H 4.847529 7.635422 9.765481 3.488565 7.219194 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677314 4.447533 5.913081 4.281671 2.220235 19 C 4.428747 4.394621 2.447022 4.838493 5.817749 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908807 2.534343 3.634433 6.131024 5.437110 22 C 3.915861 4.591307 6.199819 4.752888 2.436930 23 C 5.063109 5.076350 2.789100 5.180204 6.522414 24 C 4.944727 5.565178 7.049315 5.337740 3.586704 25 C 5.647763 3.482866 4.230569 6.577860 6.158293 26 C 6.169480 6.707322 8.342665 6.602233 4.727625 27 C 5.224436 5.801324 7.058309 5.391862 4.123072 28 C 7.360382 7.830098 9.444384 7.679150 5.974445 29 C 6.585157 7.066713 8.326645 6.662296 5.506885 30 C 7.541999 7.989979 9.440535 7.708102 6.303168 31 C 8.921024 9.314677 10.743311 9.019281 7.718509 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829346 4.234781 3.124230 35 H 2.166123 4.184943 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421531 2.732426 3.781751 3.762087 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135175 5.076602 3.422168 5.610738 6.452104 41 H 5.629617 5.706792 3.420859 5.400962 7.035451 42 H 5.100022 2.872167 3.948749 6.410296 5.617545 43 H 4.949695 5.471041 7.202025 5.791726 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997885 45 H 6.352805 6.889976 8.610543 6.900638 4.854695 46 H 4.573722 5.193835 6.211217 4.641272 3.716932 47 H 8.298172 8.735655 10.428519 8.649620 6.869485 48 H 7.048103 7.490984 8.572909 6.996045 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828712 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770548 4.311582 6.817365 4.527920 4.993322 22 C 6.655307 7.304537 1.365202 8.002884 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809540 1.474491 9.261412 9.175918 25 C 4.891863 4.334080 7.260526 5.559532 5.060134 26 C 9.121508 9.165384 2.508653 10.484635 10.527537 27 C 8.106985 7.588396 2.483274 9.410396 8.960105 28 C 10.315349 10.158977 3.777490 11.671999 11.535152 29 C 9.426492 8.755987 3.761400 10.713399 10.118216 30 C 10.455551 9.979256 4.268881 11.779443 11.353158 31 C 11.805009 11.200679 5.702461 13.114969 12.565619 32 H 2.729751 3.852393 4.308329 3.955250 4.813363 33 H 4.129990 4.489636 3.627307 5.458383 5.741182 34 H 2.885646 4.120915 4.780936 4.156784 5.109398 35 H 4.551912 3.852936 4.097886 5.573266 5.002623 36 H 3.361485 3.016064 5.347728 4.144484 3.856220 37 H 4.532275 4.639144 4.297101 5.493852 5.581737 38 H 4.018288 2.897633 4.945044 5.073153 4.216856 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711099 4.810498 7.082702 4.396828 5.373129 43 H 7.574986 8.343802 2.209195 8.910942 9.590539 44 H 5.775758 4.881630 7.971028 6.339223 5.513374 45 H 9.244655 9.555648 2.738131 10.608519 10.890623 46 H 7.344178 6.628532 2.670667 8.604237 7.990022 47 H 11.246478 11.188682 4.651205 12.611117 12.563067 48 H 9.763964 8.836369 4.628265 10.997777 10.167158 21 22 23 24 25 21 C 0.000000 22 C 6.880854 0.000000 23 C 5.064789 8.843782 0.000000 24 C 7.802320 2.535992 9.801305 0.000000 25 C 2.091251 7.685067 5.607198 7.944964 0.000000 26 C 8.860762 3.022855 11.099303 1.399540 9.080839 27 C 7.936848 3.768116 9.760566 1.398756 7.720719 28 C 9.888751 4.404175 12.203763 2.419884 9.895944 29 C 9.067260 4.948844 10.994804 2.420110 8.659482 30 C 9.985050 5.207664 12.159771 2.794542 9.706877 31 C 11.210643 6.617583 13.435056 4.228140 10.781483 32 H 4.949342 4.215000 4.827116 5.691298 6.038674 33 H 3.193496 3.840112 6.118094 4.646346 3.874324 34 H 2.645576 4.612639 5.095263 6.041785 4.138875 35 H 6.409985 4.863147 5.732624 4.903162 6.530400 36 H 6.161582 5.777407 4.325824 6.400534 6.584980 37 H 7.010154 4.625235 5.933982 5.362611 7.595334 38 H 3.695427 5.686336 5.117749 5.629177 3.157136 39 H 4.696124 7.296692 3.367186 7.442490 4.277549 40 H 5.036509 8.496842 2.160049 9.970517 6.306266 41 H 5.777099 9.441133 2.140363 9.854996 5.525633 42 H 1.080579 6.939691 5.170027 8.183473 3.150172 43 H 7.619109 1.079313 9.814887 2.940431 8.493796 44 H 3.135821 8.508929 6.193684 8.515227 1.080719 45 H 9.031087 2.725887 11.340415 2.160181 9.479153 46 H 7.315921 4.032311 8.856807 2.142823 6.987178 47 H 10.751018 5.063622 13.193130 3.402070 10.820687 48 H 9.376483 5.889395 11.147974 3.402579 8.736949 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143107 8.073158 7.520611 8.388542 33 H 5.737176 4.932164 6.831375 6.168615 7.019979 34 H 7.075870 6.484032 8.289675 7.789248 8.607703 35 H 6.228331 4.705055 7.171103 5.889977 7.028775 36 H 7.682952 6.378089 8.743804 7.617240 8.718042 37 H 6.505449 5.570967 7.606685 6.820899 7.747051 38 H 6.959852 5.265391 7.809261 6.338728 7.541551 39 H 8.828304 7.042252 9.714183 8.117332 9.400681 40 H 11.134241 10.228527 12.370564 11.558882 12.568291 41 H 11.231738 9.510615 12.167560 10.591843 11.879301 42 H 9.171200 8.481555 10.279420 9.667370 10.508093 43 H 2.911876 4.308465 4.245220 5.306977 5.283365 44 H 9.651391 8.140546 10.355399 8.957823 10.039849 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339464 3.261687 0.000000 34 H 9.971790 2.607927 1.776995 0.000000 35 H 8.275528 3.056800 4.260239 4.741855 0.000000 36 H 10.002446 2.497681 4.720024 4.531787 1.773557 37 H 9.062112 2.474144 4.856485 4.875069 1.772128 38 H 8.709878 4.038313 2.607910 3.470405 3.481983 39 H 10.552868 4.316415 4.532600 4.583819 3.554038 40 H 13.930731 4.477543 6.132899 4.634448 6.440772 41 H 13.029251 5.793653 6.596468 6.109988 5.567822 42 H 11.780030 4.913404 3.572568 2.544425 6.844851 43 H 6.622372 5.148459 4.681876 5.396935 5.917524 44 H 11.016980 6.969711 4.771450 5.191000 7.127660 45 H 4.579729 6.834852 5.941160 7.096600 6.686551 46 H 4.594104 5.578116 4.441547 5.976160 3.856643 47 H 2.673828 8.949032 7.719896 9.129447 8.186933 48 H 2.673286 8.049713 6.655149 8.309856 6.110475 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172093 4.713900 2.411613 0.000000 40 H 4.945652 6.135931 6.050700 4.946158 0.000000 41 H 4.526602 6.290908 4.766486 2.496798 4.293170 42 H 6.431114 7.187115 4.525691 5.368896 4.686320 43 H 6.811409 5.584019 6.681911 8.357015 9.336754 44 H 7.267920 8.342358 3.680390 4.659990 7.120911 45 H 7.986556 6.708205 7.486707 9.330533 11.168726 46 H 5.554935 4.968839 4.350268 6.025493 9.475627 47 H 9.725728 8.515297 8.840213 10.770713 13.271296 48 H 7.866920 7.239260 6.419534 8.091041 11.901750 41 42 43 44 45 41 H 0.000000 42 H 6.245825 0.000000 43 H 10.485729 7.604715 0.000000 44 H 5.789351 4.165970 9.320100 0.000000 45 H 11.665530 9.218025 2.251056 10.132345 0.000000 46 H 8.494204 7.927834 4.779874 7.380637 4.288990 47 H 13.217115 11.093117 4.694033 11.287971 2.451716 48 H 10.537403 10.067894 6.327541 8.914897 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716477308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000757 -0.000003497 -0.000002468 2 9 0.000000494 -0.000002549 -0.000000427 3 9 -0.000000341 0.000001667 0.000000470 4 8 -0.000000352 0.000001681 0.000000729 5 7 0.000000046 -0.000001047 0.000003547 6 7 0.000000084 -0.000000369 -0.000001744 7 7 -0.000000044 0.000000626 0.000004381 8 7 0.000000032 -0.000001286 0.000006204 9 7 -0.000000418 0.000002508 -0.000000877 10 6 -0.000000057 0.000000138 0.000000205 11 6 0.000000126 -0.000000410 -0.000001808 12 6 0.000000302 -0.000001482 0.000001607 13 6 -0.000000142 0.000000525 0.000000314 14 6 -0.000000174 0.000001236 -0.000003155 15 6 0.000000244 -0.000001186 -0.000001909 16 6 0.000000165 -0.000000768 -0.000000157 17 6 -0.000000431 0.000002293 0.000000751 18 6 0.000000324 -0.000001409 -0.000001900 19 6 0.000000116 -0.000000481 0.000000015 20 6 -0.000000533 0.000002708 0.000000758 21 6 0.000000210 -0.000001999 0.000004661 22 6 0.000000654 -0.000003212 -0.000002329 23 6 -0.000000275 0.000001291 0.000000456 24 6 0.000000169 -0.000000580 -0.000001716 25 6 -0.000000203 0.000000406 0.000005981 26 6 0.000000399 -0.000001560 -0.000002105 27 6 -0.000000187 0.000001243 -0.000001138 28 6 0.000000195 -0.000000764 -0.000001996 29 6 -0.000000263 0.000002021 -0.000000807 30 6 -0.000000117 0.000001037 -0.000001294 31 6 -0.000000541 0.000001793 -0.000000902 32 1 0.000000358 -0.000001497 -0.000002236 33 1 0.000000286 -0.000001620 0.000001649 34 1 0.000000503 -0.000002731 0.000001167 35 1 -0.000000387 0.000002304 -0.000002762 36 1 -0.000000268 0.000001784 -0.000003116 37 1 -0.000000043 0.000000789 -0.000004583 38 1 -0.000000389 0.000001804 0.000002079 39 1 -0.000000680 0.000003385 0.000000970 40 1 0.000000306 -0.000001563 -0.000000282 41 1 -0.000000825 0.000004083 0.000001080 42 1 0.000000524 -0.000003321 0.000004183 43 1 0.000000897 -0.000004321 -0.000002602 44 1 -0.000000436 0.000001462 0.000007049 45 1 0.000000634 -0.000002983 -0.000002582 46 1 -0.000000389 0.000002004 -0.000000800 47 1 0.000000340 -0.000001581 -0.000002189 48 1 -0.000000667 0.000003427 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007049 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000058 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= -3.32D-11 DEPred=-5.47D-12 R= 6.07D+00 Trust test= 6.07D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00185 0.00293 0.00344 0.00559 Eigenvalues --- 0.00645 0.01018 0.01307 0.01520 0.01606 Eigenvalues --- 0.01839 0.01849 0.01999 0.02113 0.02121 Eigenvalues --- 0.02172 0.02180 0.02199 0.02213 0.02221 Eigenvalues --- 0.02228 0.02236 0.02254 0.02263 0.02269 Eigenvalues --- 0.02281 0.02305 0.02314 0.02331 0.02506 Eigenvalues --- 0.02532 0.02756 0.02959 0.03912 0.04618 Eigenvalues --- 0.04922 0.05017 0.05507 0.05589 0.05684 Eigenvalues --- 0.05733 0.05889 0.06708 0.06792 0.07199 Eigenvalues --- 0.07772 0.08220 0.08452 0.09401 0.12671 Eigenvalues --- 0.14930 0.15164 0.15711 0.15965 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16054 0.16084 0.16099 0.16608 0.17353 Eigenvalues --- 0.18096 0.19201 0.20611 0.21960 0.22327 Eigenvalues --- 0.22747 0.23100 0.23471 0.23978 0.24185 Eigenvalues --- 0.24238 0.24648 0.24823 0.24853 0.25022 Eigenvalues --- 0.25122 0.25774 0.26066 0.26593 0.27528 Eigenvalues --- 0.28533 0.28765 0.29461 0.30758 0.31727 Eigenvalues --- 0.32087 0.32613 0.34045 0.34570 0.34670 Eigenvalues --- 0.34698 0.34791 0.34952 0.35147 0.35344 Eigenvalues --- 0.35515 0.35544 0.35570 0.35621 0.35692 Eigenvalues --- 0.35711 0.35773 0.35798 0.36001 0.36175 Eigenvalues --- 0.36438 0.40659 0.42313 0.42828 0.42908 Eigenvalues --- 0.43393 0.44735 0.45482 0.46002 0.46644 Eigenvalues --- 0.47038 0.47142 0.47607 0.47974 0.48119 Eigenvalues --- 0.48637 0.49596 0.49740 0.50940 0.52496 Eigenvalues --- 0.53102 0.54221 0.55621 0.56551 0.61478 Eigenvalues --- 0.64752 0.66514 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.50072231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51113 0.48887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 -0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 0.00000 1.89890 A34 1.89604 0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -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 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.573781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750012 -1.737032 2.564746 2 9 0 -3.544785 -1.107378 1.738448 3 9 0 -7.011326 -1.099644 -1.401455 4 8 0 -0.866037 0.263513 -1.274668 5 7 0 -2.120284 2.042332 0.700355 6 7 0 1.542530 -1.025589 0.240073 7 7 0 -1.828665 2.733644 -0.426291 8 7 0 -3.467643 3.764060 0.718060 9 7 0 8.636048 0.981091 -1.648150 10 6 0 -1.556168 -0.220545 -0.145387 11 6 0 -0.890699 -1.571292 0.260474 12 6 0 -1.423975 0.804111 1.004509 13 6 0 -3.034900 -0.459603 -0.480262 14 6 0 -0.808294 -2.532540 -0.929243 15 6 0 0.475836 -1.395594 0.874115 16 6 0 -3.959173 -0.888800 0.467906 17 6 0 -3.520955 -0.258227 -1.770973 18 6 0 2.648818 -0.981788 1.064800 19 6 0 -5.295033 -1.111737 0.193863 20 6 0 -4.854955 -0.468473 -2.098815 21 6 0 -3.099422 2.671286 1.364275 22 6 0 2.405627 -1.334637 2.360998 23 6 0 -5.718563 -0.891591 -1.105100 24 6 0 3.945446 -0.568350 0.497394 25 6 0 -2.664462 3.753311 -0.371629 26 6 0 5.125026 -0.624048 1.248527 27 6 0 4.006344 -0.107699 -0.821927 28 6 0 6.332207 -0.226188 0.702662 29 6 0 5.208931 0.291790 -1.378957 30 6 0 6.379059 0.234957 -0.616916 31 6 0 7.627773 0.647590 -1.187575 32 1 0 -1.534381 -2.011835 1.025340 33 1 0 -0.367375 1.031253 1.152894 34 1 0 -1.840888 0.414378 1.931313 35 1 0 -0.152132 -2.126588 -1.698673 36 1 0 -1.796694 -2.698726 -1.361660 37 1 0 -0.410307 -3.496091 -0.604029 38 1 0 -1.061903 1.216722 -1.353978 39 1 0 -2.822809 0.065073 -2.532455 40 1 0 -5.975418 -1.444194 0.967209 41 1 0 -5.224004 -0.310125 -3.104716 42 1 0 -3.501690 2.306718 2.298577 43 1 0 3.091897 -1.375234 3.193044 44 1 0 -2.689606 4.510797 -1.142042 45 1 0 5.107739 -0.987259 2.269391 46 1 0 3.094610 -0.066106 -1.404058 47 1 0 7.240183 -0.273775 1.292388 48 1 0 5.246062 0.648881 -2.401621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418655 0.000000 3 F 8.739301 4.677175 0.000000 4 O 4.621136 4.258392 6.295939 0.000000 5 N 5.098838 3.609364 6.181579 2.939056 0.000000 6 N 2.557019 5.304016 8.710256 3.123687 4.800022 7 N 5.965134 4.731238 6.519587 2.783513 1.353619 8 N 7.173624 4.977755 6.380098 4.795117 2.186329 9 N 9.344852 12.814189 15.787041 9.536458 11.060759 10 C 3.868206 2.879219 5.666505 1.409208 2.480750 11 C 2.833561 3.073076 6.359760 2.392442 3.842351 12 C 3.690253 2.947929 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131612 2.420320 2.913771 14 C 3.907570 4.078730 6.383869 2.817901 5.030543 15 C 1.746421 4.122564 7.830927 3.028288 4.311539 16 C 5.224237 1.354168 3.585332 3.732543 3.468008 17 C 6.263105 3.610770 3.609324 2.750840 3.655395 18 C 2.534896 6.231395 9.970692 4.402055 5.658839 19 C 6.523392 2.334337 2.343256 4.864555 4.503744 20 C 7.400926 4.104794 2.352579 4.138416 4.649508 21 C 5.974323 3.823173 6.096899 4.213003 1.339807 22 C 1.715954 5.987204 10.143485 5.145478 5.886045 23 C 7.484985 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611460 11.132778 5.194475 6.606810 25 C 7.101042 5.371562 6.595979 4.028461 2.091107 26 C 4.702331 8.697083 12.431397 6.561030 7.739806 27 C 4.972724 8.035821 11.077404 4.907430 6.668999 28 C 6.075435 9.970171 13.536621 7.480933 8.751617 29 C 6.288949 9.396990 12.299239 6.075929 7.816989 30 C 6.760022 10.287482 13.479581 7.274949 8.788666 31 C 8.189624 11.681933 14.744551 8.502935 10.026675 32 H 2.768345 2.316957 6.059568 3.303624 4.109157 33 H 3.302315 3.874603 7.430176 2.594446 2.073586 34 H 3.426743 2.292641 6.335065 3.354312 2.059989 35 H 4.375198 4.935857 6.942010 2.530222 5.197004 36 H 4.777785 3.898574 5.454451 3.106212 5.180179 37 H 3.805491 4.584550 7.067694 3.846046 5.941344 38 H 5.231070 4.596655 6.384626 0.976351 2.453994 39 H 6.480285 4.487371 4.492149 2.334601 3.854109 40 H 6.918763 2.572204 2.608140 5.835071 5.204722 41 H 8.358692 5.187641 2.592095 4.761304 5.444787 42 H 5.873647 3.460008 6.132788 4.887682 2.128966 43 H 2.451547 6.799496 11.102275 6.189603 6.712681 44 H 8.037824 6.371220 7.086721 4.624112 3.132391 45 H 4.431612 8.669630 12.663312 7.057675 7.992785 46 H 4.903115 7.418972 10.158649 3.976445 6.005763 47 H 6.773650 10.826328 14.527366 8.519933 9.660911 48 H 7.111389 9.874391 12.421805 6.227061 8.113385 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947737 2.248899 0.000000 9 N 7.609872 10.680572 12.642912 0.000000 10 C 3.224687 2.979999 4.502927 10.372246 0.000000 11 C 2.493754 4.459137 5.942728 10.045716 1.559517 12 C 3.568237 2.435993 3.608314 10.405383 1.545851 13 C 4.668200 3.413905 4.411641 11.817386 1.534907 14 C 3.027305 5.387653 7.030854 10.102378 2.553246 15 C 1.294893 4.904323 6.495953 8.865637 2.559134 16 C 5.508117 4.296598 4.685434 12.907896 2.568487 17 C 5.502002 3.690976 4.730425 12.220627 2.550360 18 C 1.380568 6.006300 7.749477 6.860023 4.441391 19 C 6.838261 5.214139 5.233309 14.207320 3.858552 20 C 6.834368 4.712677 5.270081 13.576137 3.841790 21 C 6.039738 2.196551 1.321868 12.233263 3.608794 22 C 2.310578 6.499933 7.949293 7.762346 4.818608 23 C 7.385859 5.360449 5.483214 14.486432 4.323989 24 C 2.459529 6.715409 8.589084 5.385711 5.549945 25 C 6.396159 1.319570 1.353749 11.705394 4.131710 26 C 3.743326 7.901451 9.662859 4.826437 6.836970 27 C 2.835621 6.502084 8.557018 4.827242 5.604639 28 C 4.877913 8.754141 10.581086 3.505928 7.933831 29 C 4.218914 7.509859 9.577947 3.506100 6.895705 30 C 5.071038 8.581755 10.544870 2.591169 7.962264 31 C 6.470540 9.713671 11.681271 1.157571 9.283565 32 H 3.325163 4.971258 6.098597 10.933562 2.140046 33 H 2.951539 2.743598 4.155595 9.429210 2.160037 34 H 4.047384 3.307180 3.916463 11.086023 2.190177 35 H 2.800502 5.296374 7.178645 9.321606 2.831433 36 H 4.063909 5.512403 6.991774 11.066402 2.771021 37 H 3.260285 6.391630 7.987804 10.147507 3.500365 38 H 3.788407 1.936383 4.070609 9.705272 1.941836 39 H 5.285133 3.541965 4.966303 11.529375 2.717361 40 H 7.564621 6.049110 5.785925 15.040514 4.718576 41 H 7.581918 5.288366 5.856399 13.996067 4.713669 42 H 6.386382 3.225862 2.150125 12.831938 4.018093 43 H 3.353033 7.361685 8.692839 7.728328 5.838060 44 H 7.104421 2.100426 2.150101 11.873728 4.966246 45 H 4.102477 8.320187 9.925665 5.627655 7.129282 46 H 2.456161 5.747457 7.889025 5.644798 4.820564 47 H 5.842588 9.707854 11.458250 3.488538 8.913238 48 H 4.847529 7.635439 9.765521 3.488566 7.219198 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531735 3.905342 3.075130 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818630 4.482315 17 C 3.573397 3.637195 1.393821 3.638617 4.925894 18 C 3.677313 4.447551 5.913083 4.281666 2.220235 19 C 4.428745 4.394622 2.447022 4.838478 5.817753 20 C 4.743183 4.798095 2.435651 4.690814 6.173751 21 C 4.908799 2.534343 3.634411 6.131010 5.437116 22 C 3.915861 4.591313 6.199821 4.752888 2.436930 23 C 5.063108 5.076351 2.789100 5.180191 6.522414 24 C 4.944726 5.565204 7.049317 5.337732 3.586703 25 C 5.647760 3.482865 4.230564 6.577857 6.158293 26 C 6.169478 6.707354 8.342670 6.602220 4.727624 27 C 5.224436 5.801348 7.058307 5.391856 4.123071 28 C 7.360380 7.830133 9.444389 7.679136 5.974444 29 C 6.585157 7.066741 8.326644 6.662288 5.506885 30 C 7.541998 7.990013 9.440536 7.708089 6.303167 31 C 8.921022 9.314713 10.743313 9.019268 7.718508 32 H 1.092440 2.818186 2.632075 2.149123 2.107984 33 H 2.800629 1.090878 3.464901 4.150943 2.584243 34 H 2.763594 1.088427 2.829347 4.234779 3.124240 35 H 2.166123 4.184946 3.545944 1.089664 2.747350 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717030 38 H 3.226266 2.421529 2.732429 3.781757 3.762078 39 H 3.769774 3.874665 2.128794 3.657342 4.961786 40 H 5.135172 5.076603 3.422168 5.610721 6.452109 41 H 5.629616 5.706792 3.420859 5.400954 7.035447 42 H 5.100010 2.872167 3.948718 6.410274 5.617555 43 H 4.949695 5.471045 7.202028 5.791727 3.495944 44 H 6.495762 4.466433 5.026138 7.293368 6.997883 45 H 6.352802 6.890009 8.610551 6.900623 4.854694 46 H 4.573722 5.193850 6.211210 4.641272 3.716932 47 H 8.298170 8.735694 10.428526 8.649604 6.869484 48 H 7.048102 7.491009 8.572905 6.996039 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635546 6.828708 0.000000 19 C 1.381782 2.781440 7.992508 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770526 4.311556 6.817396 4.527895 4.993293 22 C 6.655317 7.304534 1.365201 8.002894 8.564825 23 C 2.360044 2.382020 8.644632 1.383888 1.382866 24 C 7.911166 7.809533 1.474491 9.261417 9.175910 25 C 4.891859 4.334072 7.260539 5.559529 5.060127 26 C 9.121520 9.165380 2.508653 10.484645 10.527532 27 C 8.106988 7.588385 2.483274 9.410395 8.960091 28 C 10.315360 10.158971 3.777490 11.672008 11.535145 29 C 9.426495 8.755975 3.761400 10.713398 10.118201 30 C 10.455559 9.979247 4.268880 11.779447 11.353146 31 C 11.805017 11.200669 5.702461 13.114972 12.565606 32 H 2.729754 3.852400 4.308330 3.955254 4.813370 33 H 4.129991 4.489635 3.627329 5.458384 5.741182 34 H 2.885648 4.120916 4.780961 4.156787 5.109399 35 H 4.551894 3.852917 4.097886 5.573243 5.002600 36 H 3.361466 3.016065 5.347725 4.144461 3.856214 37 H 4.532268 4.639143 4.297087 5.493844 5.581734 38 H 4.018290 2.897637 4.945036 5.073157 4.216861 39 H 3.347142 1.082491 6.631354 3.863881 2.145305 40 H 2.150119 3.863748 8.637175 1.082366 3.407048 41 H 3.833834 2.163779 8.934054 3.395327 1.083100 42 H 3.711063 4.810463 7.082741 4.396787 5.373088 43 H 7.574997 8.343799 2.209195 8.910954 9.590540 44 H 5.775758 4.881627 7.971036 6.339225 5.513373 45 H 9.244670 9.555647 2.738131 10.608533 10.890621 46 H 7.344176 6.628517 2.670667 8.604231 7.990004 47 H 11.246492 11.188678 4.651205 12.611128 12.563062 48 H 9.763964 8.836354 4.628264 10.997772 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880875 0.000000 23 C 5.064761 8.843788 0.000000 24 C 7.802364 2.535992 9.801303 0.000000 25 C 2.091250 7.685068 5.607194 7.944988 0.000000 26 C 8.860822 3.022856 11.099304 1.399540 9.080875 27 C 7.936885 3.768115 9.760558 1.398756 7.720740 28 C 9.888817 4.404176 12.203762 2.419884 9.895988 29 C 9.067306 4.948843 10.994794 2.420110 8.659512 30 C 9.985110 5.207664 12.159766 2.794542 9.706918 31 C 11.210709 6.617583 13.435050 4.228140 10.781529 32 H 4.949328 4.215002 4.827121 5.691298 6.038668 33 H 3.193504 3.840117 6.118094 4.646379 3.874323 34 H 2.645576 4.612654 5.095265 6.041816 4.138875 35 H 6.409973 4.863151 5.732600 4.903158 6.530395 36 H 6.161562 5.777406 4.325808 6.400528 6.584980 37 H 7.010142 4.625230 5.933976 5.362591 7.595331 38 H 3.695421 5.686321 5.117754 5.629174 3.157133 39 H 4.696101 7.296685 3.367186 7.442478 4.277539 40 H 5.036486 8.496856 2.160049 9.970525 6.306265 41 H 5.777070 9.441129 2.140363 9.854983 5.525625 42 H 1.080579 6.939723 5.169983 8.183527 3.150171 43 H 7.619131 1.079313 9.814895 2.940431 8.493794 44 H 3.135821 8.508924 6.193686 8.515245 1.080719 45 H 9.031150 2.725889 11.340421 2.160181 9.479193 46 H 7.315942 4.032309 8.856795 2.142823 6.987186 47 H 10.751092 5.063624 13.193132 3.402070 10.820738 48 H 9.376523 5.889394 11.147960 3.402579 8.736976 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143107 8.073157 7.520611 8.388541 33 H 5.737215 4.932196 6.831418 6.168652 7.020021 34 H 7.075908 6.484059 8.289716 7.789279 8.607741 35 H 6.228323 4.705052 7.171093 5.889971 7.028766 36 H 7.682940 6.378087 8.743792 7.617235 8.718032 37 H 6.505422 5.570951 7.606655 6.820879 7.747024 38 H 6.959853 5.265387 7.809265 6.338728 7.541554 39 H 8.828295 7.042236 9.714171 8.117315 9.400666 40 H 11.134255 10.228529 12.370576 11.558884 12.568298 41 H 11.231727 9.510596 12.167546 10.591821 11.879282 42 H 9.171272 8.481600 10.279499 9.667425 10.508164 43 H 2.911879 4.308463 4.245223 5.306977 5.283366 44 H 9.651421 8.140561 10.355437 8.957848 10.039884 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339508 3.261680 0.000000 34 H 9.971830 2.607920 1.776995 0.000000 35 H 8.275518 3.056800 4.260249 4.741857 0.000000 36 H 10.002435 2.497678 4.720030 4.531782 1.773557 37 H 9.062083 2.474147 4.856488 4.875069 1.772128 38 H 8.709883 4.038313 2.607906 3.470405 3.481985 39 H 10.552852 4.316422 4.532599 4.583820 3.554024 40 H 13.930738 4.477545 6.132900 4.634450 6.440749 41 H 13.029229 5.793660 6.596467 6.109989 5.567799 42 H 11.780107 4.913384 3.572580 2.544425 6.844834 43 H 6.622372 5.148461 4.681876 5.396948 5.917529 44 H 11.017021 6.969707 4.771448 5.191000 7.127657 45 H 4.579729 6.834850 5.941198 7.096640 6.686542 46 H 4.594104 5.578117 4.441570 5.976178 3.856646 47 H 2.673828 8.949030 7.719942 9.129492 8.186921 48 H 2.673286 8.049713 6.655183 8.309884 6.110471 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983807 4.816390 0.000000 39 H 3.172106 4.713903 2.411617 0.000000 40 H 4.945626 6.135921 6.050704 4.946158 0.000000 41 H 4.526600 6.290905 4.766491 2.496797 4.293170 42 H 6.431082 7.187097 4.525683 5.368866 4.686279 43 H 6.811409 5.584016 6.681893 8.357007 9.336771 44 H 7.267926 8.342357 3.680389 4.659984 7.120914 45 H 7.986542 6.708175 7.486709 9.330526 11.168743 46 H 5.554939 4.968832 4.350259 6.025474 9.475623 47 H 9.725713 8.515264 8.840218 10.770703 13.271312 48 H 7.866918 7.239243 6.419534 8.091021 11.901747 41 42 43 44 45 41 H 0.000000 42 H 6.245783 0.000000 43 H 10.485726 7.604751 0.000000 44 H 5.789348 4.165969 9.320092 0.000000 45 H 11.665524 9.218102 2.251062 10.132378 0.000000 46 H 8.494182 7.927860 4.779872 7.380640 4.288990 47 H 13.217102 11.093205 4.694037 11.288015 2.451716 48 H 10.537377 10.067942 6.327539 8.914918 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745635 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715394023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3700 2955. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000599 -0.000003508 -0.000002724 2 9 0.000000452 -0.000002490 -0.000000495 3 9 -0.000000261 0.000001705 0.000000554 4 8 -0.000000363 0.000001576 0.000000662 5 7 0.000000024 -0.000001190 0.000003753 6 7 0.000000366 -0.000000170 -0.000001547 7 7 -0.000000419 0.000000466 0.000004008 8 7 0.000000500 -0.000001166 0.000006150 9 7 -0.000000676 0.000002525 -0.000000783 10 6 0.000000120 0.000000111 0.000000284 11 6 0.000000099 -0.000000398 -0.000001762 12 6 0.000000282 -0.000001394 0.000001587 13 6 -0.000000091 0.000000623 -0.000000123 14 6 -0.000000109 0.000001074 -0.000003314 15 6 0.000000230 -0.000001404 -0.000001640 16 6 -0.000000103 -0.000000966 0.000000363 17 6 -0.000000460 0.000002315 0.000000713 18 6 0.000000011 -0.000001411 -0.000002185 19 6 0.000000248 -0.000000420 0.000000134 20 6 -0.000000683 0.000002641 0.000000890 21 6 0.000000308 -0.000002035 0.000004793 22 6 0.000000873 -0.000003251 -0.000002247 23 6 -0.000000273 0.000001389 0.000000079 24 6 0.000000310 -0.000000597 -0.000001659 25 6 -0.000000419 0.000000648 0.000006066 26 6 0.000000343 -0.000001570 -0.000002155 27 6 -0.000000265 0.000001243 -0.000001201 28 6 0.000000037 -0.000000918 -0.000001453 29 6 -0.000000584 0.000001975 -0.000000892 30 6 -0.000000317 0.000001095 -0.000001445 31 6 0.000000194 0.000001924 -0.000001138 32 1 0.000000424 -0.000001486 -0.000002253 33 1 0.000000279 -0.000001601 0.000001675 34 1 0.000000456 -0.000002813 0.000001166 35 1 -0.000000392 0.000002329 -0.000002716 36 1 -0.000000262 0.000001800 -0.000003119 37 1 -0.000000087 0.000000802 -0.000004570 38 1 -0.000000421 0.000001884 0.000002080 39 1 -0.000000607 0.000003342 0.000001002 40 1 0.000000270 -0.000001548 -0.000000287 41 1 -0.000000829 0.000004074 0.000001091 42 1 0.000000561 -0.000003251 0.000004271 43 1 0.000000951 -0.000004320 -0.000002612 44 1 -0.000000424 0.000001441 0.000006988 45 1 0.000000629 -0.000002969 -0.000002591 46 1 -0.000000308 0.000001963 -0.000000771 47 1 0.000000423 -0.000001525 -0.000002171 48 1 -0.000000634 0.000003458 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000130 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 76 DE= 3.32D-11 DEPred=-2.57D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00263 0.00349 0.00386 0.00581 Eigenvalues --- 0.00653 0.01017 0.01299 0.01528 0.01594 Eigenvalues --- 0.01843 0.01890 0.02012 0.02113 0.02127 Eigenvalues --- 0.02172 0.02178 0.02197 0.02215 0.02220 Eigenvalues --- 0.02231 0.02237 0.02251 0.02258 0.02269 Eigenvalues --- 0.02284 0.02304 0.02313 0.02332 0.02507 Eigenvalues --- 0.02532 0.02913 0.02964 0.03899 0.04690 Eigenvalues --- 0.04920 0.04954 0.05479 0.05573 0.05678 Eigenvalues --- 0.05702 0.05870 0.06691 0.06769 0.07197 Eigenvalues --- 0.07798 0.08230 0.08527 0.09407 0.12175 Eigenvalues --- 0.14320 0.14852 0.15589 0.15945 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16025 0.16080 0.16102 0.16621 0.17101 Eigenvalues --- 0.18051 0.19054 0.20205 0.21954 0.22333 Eigenvalues --- 0.22736 0.22817 0.23476 0.23828 0.24177 Eigenvalues --- 0.24242 0.24635 0.24839 0.24879 0.25007 Eigenvalues --- 0.25034 0.25816 0.26133 0.26435 0.27521 Eigenvalues --- 0.28126 0.28684 0.29494 0.30649 0.31729 Eigenvalues --- 0.32059 0.32508 0.34187 0.34567 0.34695 Eigenvalues --- 0.34750 0.34801 0.34991 0.35116 0.35220 Eigenvalues --- 0.35515 0.35529 0.35544 0.35627 0.35665 Eigenvalues --- 0.35702 0.35741 0.35784 0.35994 0.36194 Eigenvalues --- 0.36548 0.40432 0.42048 0.42349 0.42853 Eigenvalues --- 0.43376 0.44320 0.45487 0.46030 0.46657 Eigenvalues --- 0.46996 0.47127 0.47643 0.47867 0.48127 Eigenvalues --- 0.48575 0.49419 0.49464 0.50974 0.52229 Eigenvalues --- 0.52870 0.54332 0.55251 0.56547 0.61497 Eigenvalues --- 0.64727 0.66790 1.29801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.97795928D-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= 6.36937562D-04 Quartic linear search produced a step of -0.78463. Iteration 1 RMS(Cart)= 0.00010325 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 3.30026 -0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 0.00000 2.60890 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000687 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-4.693296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737016 2.564729 2 9 0 -3.544784 -1.107404 1.738429 3 9 0 -7.011317 -1.099647 -1.401485 4 8 0 -0.866040 0.263562 -1.274653 5 7 0 -2.120309 2.042327 0.700406 6 7 0 1.542537 -1.025580 0.240057 7 7 0 -1.828715 2.733660 -0.426233 8 7 0 -3.467687 3.764040 0.718159 9 7 0 8.636083 0.980996 -1.648172 10 6 0 -1.556170 -0.220524 -0.145385 11 6 0 -0.890693 -1.571277 0.260447 12 6 0 -1.423985 0.804108 1.004533 13 6 0 -3.034899 -0.459587 -0.480268 14 6 0 -0.808280 -2.532498 -0.929289 15 6 0 0.475840 -1.395582 0.874094 16 6 0 -3.959171 -0.888808 0.467889 17 6 0 -3.520952 -0.258194 -1.770977 18 6 0 2.648821 -0.981777 1.064790 19 6 0 -5.295028 -1.111751 0.193838 20 6 0 -4.854949 -0.468445 -2.098827 21 6 0 -3.099444 2.671260 1.364350 22 6 0 2.405621 -1.334625 2.360988 23 6 0 -5.718557 -0.891588 -1.105122 24 6 0 3.945455 -0.568352 0.497388 25 6 0 -2.664522 3.753317 -0.371542 26 6 0 5.125004 -0.623878 1.248583 27 6 0 4.006392 -0.107889 -0.821997 28 6 0 6.332191 -0.226042 0.702713 29 6 0 5.208984 0.291576 -1.379032 30 6 0 6.379081 0.234909 -0.616931 31 6 0 7.627801 0.647516 -1.187595 32 1 0 -1.534375 -2.011839 1.025302 33 1 0 -0.367387 1.031259 1.152917 34 1 0 -1.840889 0.414354 1.931331 35 1 0 -0.152119 -2.126527 -1.698711 36 1 0 -1.796678 -2.698684 -1.361711 37 1 0 -0.410285 -3.496053 -0.604095 38 1 0 -1.061929 1.216768 -1.353952 39 1 0 -2.822807 0.065124 -2.532453 40 1 0 -5.975414 -1.444227 0.967177 41 1 0 -5.223995 -0.310085 -3.104727 42 1 0 -3.501694 2.306670 2.298652 43 1 0 3.091887 -1.375234 3.193037 44 1 0 -2.689686 4.510815 -1.141943 45 1 0 5.107690 -0.986926 2.269504 46 1 0 3.094681 -0.066424 -1.404174 47 1 0 7.240141 -0.273495 1.292488 48 1 0 5.246144 0.648517 -2.401747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418642 0.000000 3 F 8.739291 4.677175 0.000000 4 O 4.621122 4.258389 6.295939 0.000000 5 N 5.098808 3.609353 6.181578 2.939057 0.000000 6 N 2.557019 5.304023 8.710257 3.123697 4.800044 7 N 5.965115 4.731218 6.519565 2.783513 1.353619 8 N 7.173589 4.977737 6.380098 4.795124 2.186330 9 N 9.344856 12.814211 15.787053 9.536486 11.060841 10 C 3.868192 2.879218 5.666504 1.409208 2.480748 11 C 2.833562 3.073078 6.359755 2.392441 3.842350 12 C 3.690224 2.947926 6.374283 2.407941 1.452773 13 C 5.022881 2.366910 4.131612 2.420319 2.913767 14 C 3.907583 4.078734 6.383863 2.817901 5.030542 15 C 1.746422 4.122564 7.830923 3.028286 4.311540 16 C 5.224226 1.354168 3.585332 3.732542 3.468001 17 C 6.263093 3.610769 3.609324 2.750840 3.655398 18 C 2.534897 6.231398 9.970691 4.402058 5.658851 19 C 6.523382 2.334337 2.343256 4.864554 4.503738 20 C 7.400915 4.104794 2.352579 4.138416 4.649509 21 C 5.974284 3.823162 6.096912 4.213008 1.339807 22 C 1.715953 5.987198 10.143478 5.145469 5.886033 23 C 7.484975 3.585756 1.342516 4.990995 4.981483 24 C 3.981277 7.611467 11.132782 5.194487 6.606842 25 C 7.101017 5.371540 6.595958 4.028465 2.091106 26 C 4.702332 8.697067 12.431391 6.561012 7.739749 27 C 4.972727 8.035861 11.077422 4.907491 6.669153 28 C 6.075437 9.970162 13.536618 7.480923 8.751586 29 C 6.288953 9.397029 12.299258 6.075985 7.817143 30 C 6.760025 10.287499 13.479589 7.274971 8.788730 31 C 8.189627 11.681953 14.744562 8.502960 10.026749 32 H 2.768348 2.316959 6.059562 3.303622 4.109154 33 H 3.302290 3.874604 7.430178 2.594438 2.073587 34 H 3.426706 2.292644 6.335076 3.354311 2.059988 35 H 4.375210 4.935860 6.942004 2.530224 5.197006 36 H 4.777795 3.898578 5.454444 3.106214 5.180178 37 H 3.805513 4.584555 7.067688 3.846046 5.941343 38 H 5.231061 4.596647 6.384611 0.976351 2.453998 39 H 6.480275 4.487372 4.492148 2.334604 3.854117 40 H 6.918754 2.572205 2.608139 5.835070 5.204715 41 H 8.358680 5.187641 2.592096 4.761304 5.444790 42 H 5.873597 3.460002 6.132819 4.887685 2.128965 43 H 2.451544 6.799487 11.102266 6.189595 6.712669 44 H 8.037803 6.371194 7.086688 4.624116 3.132390 45 H 4.431614 8.669594 12.663301 7.057636 7.992648 46 H 4.903118 7.419036 10.158679 3.976554 6.006015 47 H 6.773652 10.826305 14.527356 8.519907 9.660830 48 H 7.111393 9.874448 12.421833 6.227144 8.113611 6 7 8 9 10 6 N 0.000000 7 N 5.093248 0.000000 8 N 6.947762 2.248899 0.000000 9 N 7.609871 10.680682 12.643026 0.000000 10 C 3.224697 2.979994 4.502928 10.372273 0.000000 11 C 2.493754 4.459136 5.942727 10.045714 1.559516 12 C 3.568254 2.435994 3.608314 10.405436 1.545851 13 C 4.668206 3.413887 4.411639 11.817407 1.534906 14 C 3.027295 5.387650 7.030856 10.102347 2.553247 15 C 1.294893 4.904331 6.495955 8.865637 2.559133 16 C 5.508122 4.296577 4.685423 12.907916 2.568486 17 C 5.502005 3.690961 4.730434 12.220645 2.550360 18 C 1.380568 6.006326 7.749491 6.860025 4.441394 19 C 6.838265 5.214115 5.233300 14.207337 3.858551 20 C 6.834370 4.712658 5.270089 13.576152 3.841789 21 C 6.039756 2.196550 1.321868 12.233351 3.608796 22 C 2.310578 6.499934 7.949279 7.762352 4.818601 23 C 7.385861 5.360427 5.483214 14.486447 4.323989 24 C 2.459530 6.715460 8.589124 5.385712 5.549957 25 C 6.396191 1.319570 1.353750 11.705521 4.131707 26 C 3.743335 7.901410 9.662790 4.826436 6.836953 27 C 2.835611 6.502269 8.557206 4.827243 5.604693 28 C 4.877919 8.754127 10.581050 3.505927 7.933823 29 C 4.218907 7.510047 9.578144 3.506101 6.895755 30 C 5.071037 8.581844 10.544955 2.591169 7.962286 31 C 6.470539 9.713772 11.681373 1.157572 9.283589 32 H 3.325162 4.971253 6.098592 10.933560 2.140045 33 H 2.951561 2.743605 4.155596 9.429268 2.160036 34 H 4.047393 3.307180 3.916460 11.086066 2.190179 35 H 2.800493 5.296375 7.178651 9.321574 2.831435 36 H 4.063901 5.512396 6.991776 11.066372 2.771023 37 H 3.260267 6.391627 7.987804 10.147454 3.500365 38 H 3.788434 1.936385 4.070616 9.705338 1.941834 39 H 5.285138 3.541958 4.966320 11.529394 2.717363 40 H 7.564625 6.049086 5.785910 15.040531 4.718575 41 H 7.581918 5.288349 5.856412 13.996078 4.713668 42 H 6.386390 3.225860 2.150126 12.832009 4.018095 43 H 3.353033 7.361688 8.692823 7.728339 5.838052 44 H 7.104457 2.100426 2.150102 11.873875 4.966242 45 H 4.102495 8.320064 9.925495 5.627651 7.129242 46 H 2.456140 5.747753 7.889324 5.644799 4.820655 47 H 5.842597 9.707788 11.458148 3.488536 8.913214 48 H 4.847518 7.635712 9.765815 3.488568 7.219271 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526288 2.529150 0.000000 14 C 1.531735 3.905342 3.075129 0.000000 15 C 1.508258 2.909464 3.877586 2.488721 0.000000 16 C 3.150294 3.095338 1.391945 3.818631 4.482315 17 C 3.573392 3.637198 1.393821 3.638611 4.925890 18 C 3.677314 4.447557 5.913084 4.281663 2.220236 19 C 4.428743 4.394624 2.447022 4.838476 5.817751 20 C 4.743178 4.798098 2.435651 4.690806 6.173747 21 C 4.908798 2.534342 3.634416 6.131012 5.437114 22 C 3.915860 4.591299 6.199813 4.752892 2.436929 23 C 5.063104 5.076354 2.789101 5.180186 6.522412 24 C 4.944727 5.565224 7.049325 5.337721 3.586704 25 C 5.647758 3.482865 4.230551 6.577856 6.158299 26 C 6.169488 6.707306 8.342657 6.602258 4.727631 27 C 5.224426 5.801460 7.058346 5.391781 4.123066 28 C 7.360387 7.830106 9.444382 7.679159 5.974449 29 C 6.585148 7.066848 8.326682 6.662216 5.506880 30 C 7.541997 7.990054 9.440552 7.708065 6.303167 31 C 8.921020 9.314761 10.743331 9.019239 7.718508 32 H 1.092440 2.818186 2.632072 2.149122 2.107984 33 H 2.800632 1.090878 3.464901 4.150943 2.584246 34 H 2.763594 1.088427 2.829354 4.234781 3.124236 35 H 2.166124 4.184947 3.545943 1.089664 2.747351 36 H 2.173304 4.243531 2.706232 1.091575 3.444014 37 H 2.164021 4.701771 4.015477 1.092057 2.717027 38 H 3.226267 2.421533 2.732417 3.781755 3.762086 39 H 3.769770 3.874671 2.128796 3.657335 4.961784 40 H 5.135172 5.076604 3.422168 5.610721 6.452108 41 H 5.629610 5.706796 3.420859 5.400944 7.035442 42 H 5.100007 2.872162 3.948730 6.410276 5.617545 43 H 4.949693 5.471031 7.202019 5.791729 3.495942 44 H 6.495761 4.466434 5.026120 7.293365 6.997891 45 H 6.352824 6.889900 8.610522 6.900708 4.854709 46 H 4.573702 5.194038 6.211275 4.641135 3.716920 47 H 8.298181 8.735630 10.428507 8.649651 6.869491 48 H 7.048087 7.491166 8.572960 6.995930 6.137204 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635548 6.828708 0.000000 19 C 1.381782 2.781440 7.992509 0.000000 20 C 2.750846 1.389691 8.159568 2.421534 0.000000 21 C 3.770525 4.311571 6.817402 4.527898 4.993310 22 C 6.655311 7.304526 1.365201 8.002888 8.564817 23 C 2.360044 2.382020 8.644632 1.383888 1.382866 24 C 7.911174 7.809539 1.474491 9.261423 9.175915 25 C 4.891838 4.334064 7.260564 5.559505 5.060114 26 C 9.121508 9.165370 2.508655 10.484635 10.527524 27 C 8.107023 7.588415 2.483273 9.410423 8.960114 28 C 10.315354 10.158966 3.777492 11.672003 11.535141 29 C 9.426531 8.756006 3.761400 10.713427 10.118225 30 C 10.455574 9.979259 4.268882 11.779460 11.353156 31 C 11.805035 11.200684 5.702462 13.114987 12.565618 32 H 2.729752 3.852394 4.308331 3.955250 4.813363 33 H 4.129992 4.489635 3.627339 5.458386 5.741182 34 H 2.885657 4.120925 4.780959 4.156796 5.109410 35 H 4.551895 3.852910 4.097885 5.573242 5.002592 36 H 3.361468 3.016059 5.347723 4.144459 3.856206 37 H 4.532270 4.639137 4.297079 5.493843 5.581726 38 H 4.018279 2.897622 4.945056 5.073143 4.216845 39 H 3.347143 1.082491 6.631356 3.863881 2.145304 40 H 2.150119 3.863748 8.637176 1.082366 3.407048 41 H 3.833834 2.163779 8.934052 3.395327 1.083100 42 H 3.711073 4.810487 7.082735 4.396805 5.373118 43 H 7.574989 8.343791 2.209196 8.910946 9.590531 44 H 5.775732 4.881612 7.971066 6.339193 5.513350 45 H 9.244642 9.555626 2.738137 10.608511 10.890606 46 H 7.344234 6.628568 2.670664 8.604276 7.990042 47 H 11.246474 11.188663 4.651207 12.611113 12.563050 48 H 9.764016 8.836399 4.628264 10.997814 10.167174 21 22 23 24 25 21 C 0.000000 22 C 6.880853 0.000000 23 C 5.064773 8.843781 0.000000 24 C 7.802391 2.535994 9.801308 0.000000 25 C 2.091250 7.685065 5.607174 7.945040 0.000000 26 C 8.860749 3.022854 11.099297 1.399540 9.080823 27 C 7.937045 3.768121 9.760582 1.398755 7.720940 28 C 9.888774 4.404177 12.203759 2.419885 9.895967 29 C 9.067470 4.948850 10.994819 2.420111 8.659722 30 C 9.985175 5.207669 12.159776 2.794544 9.707016 31 C 11.210787 6.617589 13.435062 4.228141 10.781644 32 H 4.949325 4.215002 4.827116 5.691298 6.038661 33 H 3.193501 3.840106 6.118096 4.646404 3.874327 34 H 2.645573 4.612633 5.095276 6.041827 4.138873 35 H 6.409978 4.863157 5.732595 4.903149 6.530398 36 H 6.161567 5.777409 4.325803 6.400519 6.584975 37 H 7.010142 4.625236 5.933971 5.362571 7.595329 38 H 3.695427 5.686324 5.117740 5.629210 3.157137 39 H 4.696121 7.296679 3.367185 7.442486 4.277541 40 H 5.036485 8.496851 2.160048 9.970531 6.306238 41 H 5.777091 9.441121 2.140363 9.854986 5.525616 42 H 1.080579 6.939689 5.170011 8.183540 3.150172 43 H 7.619106 1.079312 9.814886 2.940435 8.493792 44 H 3.135820 8.508927 6.193656 8.515306 1.080719 45 H 9.030984 2.725883 11.340406 2.160183 9.479046 46 H 7.316203 4.032317 8.856833 2.142822 6.987501 47 H 10.750989 5.063622 13.193120 3.402071 10.820655 48 H 9.376770 5.889403 11.147996 3.402580 8.737285 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383310 2.783531 0.000000 29 C 2.783788 1.384229 2.421402 0.000000 30 C 2.406319 2.406079 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806145 6.143096 8.073164 7.520600 8.388539 33 H 5.737158 4.932330 6.831385 6.168777 7.020069 34 H 7.075855 6.484153 8.289683 7.789370 8.607773 35 H 6.228364 4.704969 7.171119 5.889893 7.028741 36 H 7.682976 6.378018 8.743815 7.617168 8.718010 37 H 6.505476 5.570832 7.606687 6.820765 7.746982 38 H 6.959835 5.265507 7.809262 6.338845 7.541610 39 H 8.828287 7.042269 9.714168 8.117347 9.400681 40 H 11.134246 10.228557 12.370571 11.558912 12.568311 41 H 11.231721 9.510614 12.167543 10.591840 11.879290 42 H 9.171187 8.481739 10.279442 9.667568 10.508213 43 H 2.911872 4.308478 4.245223 5.306993 5.283376 44 H 9.651376 8.140777 10.355425 8.958078 10.039997 45 H 1.083690 3.397491 2.129127 3.867383 3.382429 46 H 3.386752 1.082527 3.865995 2.144545 3.390846 47 H 2.144412 3.867249 1.083725 3.403223 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793597 0.000000 33 H 8.339561 3.261685 0.000000 34 H 9.971868 2.607921 1.776994 0.000000 35 H 8.275489 3.056800 4.260250 4.741858 0.000000 36 H 10.002408 2.497677 4.720032 4.531786 1.773557 37 H 9.062034 2.474147 4.856488 4.875068 1.772127 38 H 8.709944 4.038311 2.607910 3.470408 3.481986 39 H 10.552869 4.316418 4.532600 4.583830 3.554016 40 H 13.930753 4.477543 6.132903 4.634459 6.440749 41 H 13.029239 5.793652 6.596467 6.110000 5.567788 42 H 11.780168 4.913379 3.572571 2.544417 6.844837 43 H 6.622384 5.148459 4.681866 5.396925 5.917534 44 H 11.017154 6.969700 4.771453 5.190999 7.127660 45 H 4.579726 6.834874 5.941069 7.096527 6.686629 46 H 4.594104 5.578096 4.441794 5.976336 3.856486 47 H 2.673827 8.949042 7.719867 9.129423 8.186972 48 H 2.673286 8.049695 6.655363 8.310020 6.110349 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983802 4.816389 0.000000 39 H 3.172099 4.713896 2.411605 0.000000 40 H 4.945625 6.135922 6.050691 4.946158 0.000000 41 H 4.526590 6.290895 4.766475 2.496794 4.293170 42 H 6.431089 7.187095 4.525689 5.368892 4.686294 43 H 6.811410 5.584021 6.681898 8.357001 9.336763 44 H 7.267918 8.342355 3.680392 4.659980 7.120880 45 H 7.986622 6.708303 7.486648 9.330508 11.168722 46 H 5.554816 4.968628 4.350461 6.025528 9.475667 47 H 9.725760 8.515335 8.840187 10.770690 13.271297 48 H 7.866814 7.239075 6.419701 8.091069 11.901789 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485717 7.604712 0.000000 44 H 5.789328 4.165970 9.320096 0.000000 45 H 11.665513 9.217923 2.251035 10.132235 0.000000 46 H 8.494211 7.928093 4.779889 7.380974 4.288991 47 H 13.217093 11.093090 4.694031 11.287938 2.451713 48 H 10.537405 10.068162 6.327559 8.915259 4.951205 46 47 48 46 H 0.000000 47 H 4.949718 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745643 0.0626616 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7708258211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 -0.000005 -0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000001 -0.000004 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1627 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000000361 -0.000003603 -0.000003243 2 9 0.000000368 -0.000002468 -0.000000416 3 9 -0.000000539 0.000001658 0.000000443 4 8 -0.000000358 0.000001557 0.000000290 5 7 -0.000000439 -0.000001030 0.000004573 6 7 0.000000360 -0.000000508 -0.000001352 7 7 0.000000024 0.000000682 0.000003694 8 7 0.000000790 -0.000001638 0.000005993 9 7 -0.000000903 0.000002423 -0.000000749 10 6 0.000000307 -0.000000037 0.000000606 11 6 0.000000138 -0.000000275 -0.000001621 12 6 0.000000382 -0.000001366 0.000001166 13 6 -0.000000518 0.000000541 -0.000000469 14 6 -0.000000122 0.000000817 -0.000003529 15 6 0.000000233 -0.000001143 -0.000001308 16 6 0.000000085 -0.000000970 0.000000392 17 6 -0.000000521 0.000002410 0.000000727 18 6 -0.000000153 -0.000001536 -0.000002108 19 6 0.000000033 -0.000000424 0.000000004 20 6 -0.000000828 0.000002587 0.000000892 21 6 0.000000267 -0.000002292 0.000004611 22 6 0.000001021 -0.000003041 -0.000001903 23 6 0.000000225 0.000001452 0.000000267 24 6 0.000000549 -0.000000591 -0.000001556 25 6 -0.000000629 0.000000879 0.000006231 26 6 0.000000730 -0.000001503 -0.000002299 27 6 -0.000000304 0.000001573 -0.000001724 28 6 -0.000000397 -0.000000993 -0.000001577 29 6 -0.000000332 0.000001876 -0.000000424 30 6 -0.000000183 0.000001165 -0.000001713 31 6 0.000000105 0.000001929 -0.000001011 32 1 0.000000625 -0.000001565 -0.000002152 33 1 0.000000253 -0.000001523 0.000001688 34 1 0.000000348 -0.000002881 0.000001173 35 1 -0.000000449 0.000002381 -0.000002624 36 1 -0.000000253 0.000001810 -0.000003111 37 1 -0.000000135 0.000000794 -0.000004594 38 1 -0.000000225 0.000002098 0.000002070 39 1 -0.000000507 0.000003345 0.000001144 40 1 0.000000347 -0.000001581 -0.000000224 41 1 -0.000000885 0.000004072 0.000001062 42 1 0.000000418 -0.000003085 0.000004245 43 1 0.000001096 -0.000004248 -0.000002690 44 1 -0.000000428 0.000001470 0.000006973 45 1 0.000000571 -0.000003130 -0.000002457 46 1 -0.000000281 0.000001997 -0.000000758 47 1 0.000000463 -0.000001608 -0.000002098 48 1 -0.000000710 0.000003522 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006973 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000826 RMS 0.000000162 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= 9.73D-11 DEPred=-4.69D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 3.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00266 0.00299 0.00360 0.00536 Eigenvalues --- 0.00674 0.01019 0.01299 0.01520 0.01600 Eigenvalues --- 0.01840 0.01873 0.02001 0.02110 0.02122 Eigenvalues --- 0.02172 0.02180 0.02198 0.02213 0.02219 Eigenvalues --- 0.02228 0.02236 0.02251 0.02252 0.02269 Eigenvalues --- 0.02282 0.02304 0.02314 0.02332 0.02513 Eigenvalues --- 0.02533 0.02800 0.02961 0.03894 0.04639 Eigenvalues --- 0.04945 0.04976 0.05507 0.05585 0.05680 Eigenvalues --- 0.05753 0.05864 0.06711 0.06791 0.07206 Eigenvalues --- 0.07721 0.08205 0.08515 0.09366 0.12626 Eigenvalues --- 0.14389 0.14809 0.15568 0.15958 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16041 0.16090 0.16099 0.16633 0.17165 Eigenvalues --- 0.17993 0.19022 0.20591 0.21903 0.22316 Eigenvalues --- 0.22720 0.22992 0.23376 0.23907 0.24124 Eigenvalues --- 0.24160 0.24567 0.24835 0.24867 0.25016 Eigenvalues --- 0.25034 0.25800 0.26056 0.26530 0.27448 Eigenvalues --- 0.28361 0.28659 0.29491 0.30663 0.31404 Eigenvalues --- 0.32083 0.32518 0.34165 0.34564 0.34687 Eigenvalues --- 0.34741 0.34788 0.34993 0.35054 0.35320 Eigenvalues --- 0.35515 0.35532 0.35583 0.35619 0.35646 Eigenvalues --- 0.35700 0.35730 0.35786 0.36011 0.36192 Eigenvalues --- 0.36516 0.40424 0.42241 0.42489 0.42869 Eigenvalues --- 0.43329 0.44031 0.45167 0.45987 0.46384 Eigenvalues --- 0.46879 0.47119 0.47642 0.47982 0.48105 Eigenvalues --- 0.48604 0.49226 0.49538 0.50962 0.52529 Eigenvalues --- 0.52840 0.54220 0.55363 0.56567 0.61525 Eigenvalues --- 0.64648 0.66416 1.30172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.66734215D-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: 0.44576 0.55424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60890 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03960 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64326 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 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0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 -0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 -0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 -0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A82 2.09399 0.00000 0.00000 -0.00000 0.00000 2.09399 A83 2.09502 0.00000 -0.00000 0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 0.00000 -0.00000 0.00000 0.00661 D2 3.12056 -0.00000 -0.00000 0.00001 0.00000 3.12056 D3 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00440 D4 3.13184 -0.00000 -0.00001 -0.00000 -0.00001 3.13183 D5 -2.81665 0.00000 0.00001 0.00000 0.00002 -2.81663 D6 -0.73527 0.00000 0.00001 0.00000 0.00002 -0.73525 D7 1.38506 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-3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D86 -3.13403 0.00000 0.00001 0.00000 0.00001 -3.13402 D87 3.13864 -0.00000 -0.00000 -0.00001 -0.00001 3.13863 D88 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03557 0.00000 0.00008 0.00001 0.00009 -3.03548 D90 0.10662 0.00000 0.00009 0.00001 0.00010 0.10672 D91 0.11081 0.00000 0.00009 0.00001 0.00010 0.11092 D92 -3.03018 0.00000 0.00009 0.00002 0.00011 -3.03007 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D101 -3.13614 0.00000 0.00001 0.00001 0.00001 -3.13613 D102 0.01241 0.00000 0.00001 0.00000 0.00001 0.01243 D103 0.00486 0.00000 0.00000 0.00000 0.00001 0.00487 D104 -3.12977 0.00000 0.00001 0.00000 0.00001 -3.12976 D105 3.13725 -0.00000 -0.00000 -0.00000 -0.00001 3.13724 D106 -0.00254 -0.00000 -0.00000 -0.00000 -0.00001 -0.00254 D107 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D108 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13201 -0.00000 -0.00001 -0.00000 -0.00001 3.13200 D112 -0.00614 -0.00000 -0.00000 -0.00000 -0.00001 -0.00614 D113 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000603 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-7.713623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749997 -1.737103 2.564712 2 9 0 -3.544766 -1.107372 1.738458 3 9 0 -7.011361 -1.099605 -1.401386 4 8 0 -0.866054 0.263477 -1.274711 5 7 0 -2.120243 2.042321 0.700330 6 7 0 1.542521 -1.025607 0.240057 7 7 0 -1.828656 2.733611 -0.426339 8 7 0 -3.467535 3.764100 0.718087 9 7 0 8.636029 0.981185 -1.648088 10 6 0 -1.556170 -0.220568 -0.145416 11 6 0 -0.890707 -1.571321 0.260440 12 6 0 -1.423946 0.804090 1.004474 13 6 0 -3.034911 -0.459613 -0.480264 14 6 0 -0.808304 -2.532563 -0.929283 15 6 0 0.475827 -1.395633 0.874087 16 6 0 -3.959173 -0.888794 0.467922 17 6 0 -3.520985 -0.258236 -1.770968 18 6 0 2.648804 -0.981813 1.064790 19 6 0 -5.295040 -1.111713 0.193902 20 6 0 -4.854994 -0.468466 -2.098787 21 6 0 -3.099321 2.671319 1.364294 22 6 0 2.405610 -1.334692 2.360980 23 6 0 -5.718590 -0.891568 -1.105055 24 6 0 3.945431 -0.568351 0.497400 25 6 0 -2.664413 3.753310 -0.371644 26 6 0 5.124997 -0.623987 1.248560 27 6 0 4.006344 -0.107736 -0.821934 28 6 0 6.332177 -0.226104 0.702710 29 6 0 5.208929 0.291775 -1.378950 30 6 0 6.379043 0.235003 -0.616882 31 6 0 7.627756 0.647661 -1.187525 32 1 0 -1.534392 -2.011866 1.025302 33 1 0 -0.367341 1.031218 1.152844 34 1 0 -1.840851 0.414364 1.931285 35 1 0 -0.152127 -2.126615 -1.698702 36 1 0 -1.796701 -2.698731 -1.361712 37 1 0 -0.410335 -3.496122 -0.604070 38 1 0 -1.061916 1.216687 -1.354024 39 1 0 -2.822847 0.065051 -2.532462 40 1 0 -5.975417 -1.444159 0.967261 41 1 0 -5.224058 -0.310118 -3.104681 42 1 0 -3.501554 2.306777 2.298622 43 1 0 3.091878 -1.375304 3.193027 44 1 0 -2.689569 4.510788 -1.142064 45 1 0 5.107699 -0.987163 2.269436 46 1 0 3.094620 -0.066190 -1.404085 47 1 0 7.240141 -0.273641 1.292458 48 1 0 5.246071 0.648836 -2.401624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418625 0.000000 3 F 8.739280 4.677174 0.000000 4 O 4.621158 4.258393 6.295938 0.000000 5 N 5.098847 3.609369 6.181581 2.939058 0.000000 6 N 2.557018 5.303997 8.710264 3.123698 4.799987 7 N 5.965159 4.731229 6.519562 2.783506 1.353620 8 N 7.173620 4.977787 6.380164 4.795134 2.186329 9 N 9.344853 12.814154 15.787063 9.536461 11.060672 10 C 3.868213 2.879222 5.666505 1.409208 2.480752 11 C 2.833560 3.073079 6.359763 2.392442 3.842353 12 C 3.690261 2.947930 6.374278 2.407944 1.452773 13 C 5.022886 2.366912 4.131611 2.420319 2.913776 14 C 3.907563 4.078754 6.383900 2.817888 5.030545 15 C 1.746420 4.122548 7.830925 3.028304 4.311530 16 C 5.224216 1.354168 3.585332 3.732544 3.468013 17 C 6.263102 3.610771 3.609324 2.750839 3.655400 18 C 2.534896 6.231365 9.970692 4.402072 5.658801 19 C 6.523367 2.334337 2.343256 4.864555 4.503747 20 C 7.400917 4.104795 2.352578 4.138415 4.649512 21 C 5.974314 3.823209 6.096959 4.213020 1.339807 22 C 1.715954 5.987169 10.143471 5.145501 5.886028 23 C 7.484967 3.585756 1.342516 4.990993 4.981487 24 C 3.981276 7.611428 11.132786 5.194488 6.606754 25 C 7.101056 5.371571 6.595992 4.028469 2.091107 26 C 4.702330 8.697037 12.431396 6.561035 7.739719 27 C 4.972725 8.035804 11.077427 4.907450 6.668965 28 C 6.075434 9.970126 13.536625 7.480936 8.751523 29 C 6.288950 9.396969 12.299266 6.075943 7.816942 30 C 6.760022 10.287448 13.479598 7.274956 8.788590 31 C 8.189624 11.681899 14.744573 8.502941 10.026592 32 H 2.768341 2.316960 6.059556 3.303622 4.109167 33 H 3.302335 3.874602 7.430175 2.594449 2.073587 34 H 3.426738 2.292638 6.335059 3.354312 2.059989 35 H 4.375185 4.935882 6.942064 2.530217 5.197005 36 H 4.777782 3.898616 5.454490 3.106179 5.180180 37 H 3.805483 4.584564 7.067712 3.846040 5.941346 38 H 5.231098 4.596655 6.384618 0.976351 2.453996 39 H 6.480289 4.487371 4.492150 2.334598 3.854114 40 H 6.918733 2.572204 2.608138 5.835071 5.204725 41 H 8.358686 5.187642 2.592095 4.761303 5.444791 42 H 5.873624 3.460067 6.132881 4.887704 2.128966 43 H 2.451548 6.799456 11.102256 6.189629 6.712667 44 H 8.037844 6.371223 7.086723 4.624116 3.132391 45 H 4.431610 8.669576 12.663302 7.057677 7.992685 46 H 4.903117 7.418968 10.158682 3.976476 6.005762 47 H 6.773649 10.826276 14.527365 8.519932 9.660801 48 H 7.111391 9.874379 12.421842 6.227078 8.113353 6 7 8 9 10 6 N 0.000000 7 N 5.093196 0.000000 8 N 6.947695 2.248898 0.000000 9 N 7.609873 10.680511 12.642771 0.000000 10 C 3.224680 2.979991 4.502948 10.372230 0.000000 11 C 2.493756 4.459132 5.942744 10.045719 1.559517 12 C 3.568200 2.435995 3.608315 10.405314 1.545850 13 C 4.668200 3.413889 4.411685 11.817383 1.534908 14 C 3.027316 5.387640 7.030882 10.102402 2.553247 15 C 1.294894 4.904325 6.495944 8.865638 2.559135 16 C 5.508110 4.296583 4.685479 12.907882 2.568489 17 C 5.502015 3.690956 4.730480 12.220649 2.550360 18 C 1.380567 6.006288 7.749419 6.860024 4.441384 19 C 6.838259 5.214119 5.233364 14.207316 3.858552 20 C 6.834383 4.712653 5.270145 13.576167 3.841790 21 C 6.039691 2.196551 1.321868 12.233129 3.608816 22 C 2.310578 6.499943 7.949253 7.762347 4.818609 23 C 7.385866 5.360425 5.483278 14.486448 4.323990 24 C 2.459530 6.715381 8.588999 5.385711 5.549935 25 C 6.396133 1.319570 1.353749 11.705296 4.131717 26 C 3.743329 7.901395 9.662728 4.826437 6.836951 27 C 2.835619 6.502075 8.556965 4.827242 5.604637 28 C 4.877915 8.754077 10.580941 3.505929 7.933811 29 C 4.218913 7.509836 9.577872 3.506099 6.895699 30 C 5.071038 8.581706 10.544751 2.591169 7.962250 31 C 6.470541 9.713615 11.681140 1.157571 9.283550 32 H 3.325163 4.971258 6.098623 10.933565 2.140047 33 H 2.951488 2.743611 4.155582 9.429125 2.160037 34 H 4.047342 3.307181 3.916463 11.085946 2.190175 35 H 2.800506 5.296363 7.178672 9.321623 2.831439 36 H 4.063916 5.512376 6.991812 11.066420 2.771015 37 H 3.260313 6.391620 7.987828 10.147560 3.500365 38 H 3.788412 1.936375 4.070622 9.705260 1.941835 39 H 5.285152 3.541946 4.966352 11.529408 2.717359 40 H 7.564615 6.049092 5.785976 15.040502 4.718578 41 H 7.581938 5.288342 5.856465 13.996112 4.713669 42 H 6.386327 3.225862 2.150125 12.831782 4.018123 43 H 3.353033 7.361702 8.692796 7.728328 5.838061 44 H 7.104401 2.100426 2.150102 11.873640 4.966249 45 H 4.102482 8.320120 9.925514 5.627655 7.129258 46 H 2.456155 5.747480 7.889019 5.644798 4.820574 47 H 5.842592 9.707776 11.458080 3.488539 8.913214 48 H 4.847527 7.635431 9.765470 3.488565 7.219198 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075145 0.000000 15 C 1.508259 2.909453 3.877587 2.488723 0.000000 16 C 3.150298 3.095338 1.391946 3.818656 4.482307 17 C 3.573398 3.637195 1.393821 3.638631 4.925900 18 C 3.677314 4.447514 5.913079 4.281675 2.220235 19 C 4.428749 4.394621 2.447022 4.838508 5.817745 20 C 4.743185 4.798095 2.435651 4.690835 6.173756 21 C 4.908816 2.534344 3.634457 6.131039 5.437102 22 C 3.915861 4.591296 6.199815 4.752890 2.436930 23 C 5.063111 5.076350 2.789100 5.180219 6.522413 24 C 4.944728 5.565154 7.049314 5.337747 3.586704 25 C 5.647766 3.482866 4.230577 6.577864 6.158292 26 C 6.169483 6.707282 8.342658 6.602251 4.727626 27 C 5.224435 5.801314 7.058316 5.391858 4.123071 28 C 7.360385 7.830058 9.444378 7.679167 5.974446 29 C 6.585157 7.066697 8.326651 6.662295 5.506885 30 C 7.542000 7.989950 9.440534 7.708111 6.303168 31 C 8.921025 9.314646 10.743311 9.019291 7.718509 32 H 1.092440 2.818197 2.632066 2.149123 2.107982 33 H 2.800626 1.090878 3.464902 4.150931 2.584230 34 H 2.763593 1.088427 2.829343 4.234782 3.124220 35 H 2.166123 4.184939 3.545974 1.089664 2.747345 36 H 2.173305 4.243528 2.706245 1.091575 3.444016 37 H 2.164022 4.701770 4.015484 1.092057 2.717037 38 H 3.226266 2.421532 2.732425 3.781745 3.762093 39 H 3.769772 3.874664 2.128793 3.657344 4.961796 40 H 5.135177 5.076603 3.422168 5.610754 6.452099 41 H 5.629619 5.706791 3.420860 5.400973 7.035455 42 H 5.100035 2.872167 3.948782 6.410318 5.617535 43 H 4.949694 5.471031 7.202021 5.791727 3.495943 44 H 6.495766 4.466435 5.026144 7.293368 6.997885 45 H 6.352809 6.889928 8.610532 6.900663 4.854698 46 H 4.573718 5.193841 6.211230 4.641255 3.716930 47 H 8.298176 8.735608 10.428510 8.649643 6.869487 48 H 7.048101 7.490977 8.572919 6.996038 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635530 6.828717 0.000000 19 C 1.381782 2.781440 7.992495 0.000000 20 C 2.750848 1.389691 8.159578 2.421535 0.000000 21 C 3.770575 4.311608 6.817332 4.527951 4.993352 22 C 6.655296 7.304538 1.365202 8.002872 8.564825 23 C 2.360044 2.382019 8.644631 1.383889 1.382865 24 C 7.911152 7.809548 1.474491 9.261407 9.175927 25 C 4.891871 4.334089 7.260510 5.559541 5.060144 26 C 9.121494 9.165387 2.508653 10.484624 10.527541 27 C 8.106987 7.588412 2.483274 9.410400 8.960121 28 C 10.315336 10.158982 3.777490 11.671990 11.535159 29 C 9.426493 8.756003 3.761400 10.713403 10.118235 30 C 10.455545 9.979266 4.268881 11.779441 11.353171 31 C 11.805004 11.200691 5.702461 13.114968 12.565635 32 H 2.729748 3.852388 4.308329 3.955246 4.813357 33 H 4.129990 4.489636 3.627283 5.458382 5.741183 34 H 2.885644 4.120912 4.780913 4.156782 5.109395 35 H 4.551929 3.852956 4.097886 5.573287 5.002648 36 H 3.361504 3.016067 5.347732 4.144506 3.856230 37 H 4.532281 4.639148 4.297113 5.493860 5.581744 38 H 4.018287 2.897630 4.945049 5.073151 4.216853 39 H 3.347142 1.082491 6.631373 3.863881 2.145306 40 H 2.150119 3.863748 8.637156 1.082366 3.407048 41 H 3.833835 2.163780 8.934071 3.395327 1.083100 42 H 3.711139 4.810533 7.082660 4.396875 5.373171 43 H 7.574972 8.343802 2.209196 8.910927 9.590538 44 H 5.775763 4.881635 7.971016 6.339228 5.513379 45 H 9.244636 9.555647 2.738132 10.608503 10.890623 46 H 7.344187 6.628553 2.670667 8.604248 7.990044 47 H 11.246462 11.188684 4.651206 12.611104 12.563072 48 H 9.763970 8.836390 4.628265 10.997787 10.167182 21 22 23 24 25 21 C 0.000000 22 C 6.880827 0.000000 23 C 5.064822 8.843776 0.000000 24 C 7.802276 2.535993 9.801308 0.000000 25 C 2.091251 7.685059 5.607207 7.944937 0.000000 26 C 8.860691 3.022853 11.099300 1.399540 9.080787 27 C 7.936826 3.768117 9.760578 1.398756 7.720714 28 C 9.888675 4.404174 12.203763 2.419884 9.895888 29 C 9.067229 4.948845 10.994817 2.420110 8.659469 30 C 9.984993 5.207665 12.159778 2.794542 9.706839 31 C 11.210582 6.617583 13.435065 4.228140 10.781440 32 H 4.949357 4.214999 4.827110 5.691299 6.038679 33 H 3.193487 3.840102 6.118094 4.646314 3.874324 34 H 2.645576 4.612621 5.095260 6.041756 4.138876 35 H 6.409998 4.863145 5.732649 4.903165 6.530404 36 H 6.161604 5.777409 4.325843 6.400539 6.584982 37 H 7.010167 4.625241 5.933991 5.362629 7.595337 38 H 3.695433 5.686346 5.117746 5.629180 3.157138 39 H 4.696145 7.296699 3.367186 7.442503 4.277556 40 H 5.036539 8.496826 2.160048 9.970509 6.306275 41 H 5.777129 9.441136 2.140363 9.855009 5.525642 42 H 1.080579 6.939653 5.170074 8.183420 3.150171 43 H 7.619079 1.079313 9.814879 2.940431 8.493788 44 H 3.135821 8.508925 6.193689 8.515205 1.080719 45 H 9.031000 2.725884 11.340408 2.160181 9.479088 46 H 7.315927 4.032313 8.856825 2.142823 6.987201 47 H 10.750927 5.063621 13.193127 3.402070 10.820617 48 H 9.376468 5.889397 11.147992 3.402579 8.736952 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398621 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806138 6.143105 8.073160 7.520610 8.388543 33 H 5.737128 4.932148 6.831326 6.168593 7.019942 34 H 7.075826 6.484018 8.289631 7.789229 8.607670 35 H 6.228345 4.705047 7.171116 5.889972 7.028780 36 H 7.682967 6.378083 8.743819 7.617236 8.718048 37 H 6.505483 5.570968 7.606718 6.820905 7.747072 38 H 6.959843 5.265404 7.809252 6.338737 7.541549 39 H 8.828314 7.042272 9.714194 8.117353 9.400697 40 H 11.134227 10.228529 12.370550 11.558883 12.568285 41 H 11.231748 9.510637 12.167574 10.591867 11.879321 42 H 9.171117 8.481526 10.279333 9.667331 10.508026 43 H 2.911873 4.308467 4.245218 5.306980 5.283366 44 H 9.651344 8.140546 10.355348 8.957815 10.039815 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339425 3.261692 0.000000 34 H 9.971756 2.607933 1.776995 0.000000 35 H 8.275535 3.056800 4.260228 4.741853 0.000000 36 H 10.002453 2.497684 4.720019 4.531792 1.773557 37 H 9.062134 2.474141 4.856481 4.875070 1.772129 38 H 8.709875 4.038313 2.607915 3.470405 3.481980 39 H 10.552885 4.316409 4.532600 4.583816 3.554054 40 H 13.930726 4.477540 6.132899 4.634446 6.440793 41 H 13.029273 5.793647 6.596469 6.109985 5.567848 42 H 11.779959 4.913425 3.572555 2.544425 6.844869 43 H 6.622372 5.148458 4.681868 5.396917 5.917520 44 H 11.016942 6.969714 4.771452 5.191000 7.127663 45 H 4.579729 6.834857 5.941103 7.096547 6.686572 46 H 4.594105 5.578112 4.441550 5.976161 3.856620 47 H 2.673828 8.949035 7.719840 9.129396 8.186951 48 H 2.673286 8.049710 6.655137 8.309846 6.110464 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983775 4.816384 0.000000 39 H 3.172085 4.713901 2.411609 0.000000 40 H 4.945678 6.135941 6.050699 4.946158 0.000000 41 H 4.526609 6.290914 4.766483 2.496799 4.293169 42 H 6.431149 7.187134 4.525699 5.368924 4.686368 43 H 6.811411 5.584024 6.681923 8.357022 9.336735 44 H 7.267917 8.342359 3.680391 4.659994 7.120916 45 H 7.986579 6.708250 7.486693 9.330538 11.168705 46 H 5.554917 4.968821 4.350296 6.025519 9.475635 47 H 9.725749 8.515339 8.840198 10.770722 13.271279 48 H 7.866910 7.239255 6.419550 8.091066 11.901757 41 42 43 44 45 41 H 0.000000 42 H 6.245866 0.000000 43 H 10.485731 7.604671 0.000000 44 H 5.789355 4.165970 9.320098 0.000000 45 H 11.665537 9.217925 2.251046 10.132285 0.000000 46 H 8.494230 7.927833 4.779878 7.380666 4.288990 47 H 13.217126 11.093013 4.694029 11.287905 2.451715 48 H 10.537433 10.067871 6.327544 8.914906 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716696948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3440 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000824 -0.000003593 -0.000002296 2 9 0.000000572 -0.000002552 -0.000000458 3 9 -0.000000394 0.000001672 0.000000437 4 8 -0.000000205 0.000001774 0.000000720 5 7 0.000000234 -0.000000941 0.000003411 6 7 -0.000000205 -0.000000471 -0.000001729 7 7 -0.000000208 0.000000640 0.000004643 8 7 -0.000000140 -0.000001202 0.000006240 9 7 -0.000000382 0.000002480 -0.000000863 10 6 -0.000000142 0.000000145 0.000000266 11 6 0.000000244 -0.000000532 -0.000001908 12 6 0.000000201 -0.000001547 0.000001638 13 6 -0.000000039 0.000000458 0.000000576 14 6 -0.000000248 0.000001400 -0.000003008 15 6 0.000000359 -0.000000948 -0.000002148 16 6 0.000000363 -0.000000704 -0.000000194 17 6 -0.000000535 0.000002271 0.000000573 18 6 0.000000589 -0.000001362 -0.000001825 19 6 -0.000000165 -0.000000493 -0.000000199 20 6 -0.000000468 0.000002724 0.000000715 21 6 0.000000197 -0.000002026 0.000004570 22 6 0.000000546 -0.000003149 -0.000002438 23 6 -0.000000191 0.000001247 0.000000688 24 6 0.000000035 -0.000000610 -0.000001760 25 6 0.000000034 0.000000267 0.000005792 26 6 0.000000355 -0.000001540 -0.000002108 27 6 -0.000000166 0.000001166 -0.000000994 28 6 0.000000285 -0.000000711 -0.000002219 29 6 -0.000000227 0.000002086 -0.000000822 30 6 -0.000000095 0.000000953 -0.000001120 31 6 -0.000000625 0.000001850 -0.000000921 32 1 0.000000261 -0.000001534 -0.000002196 33 1 0.000000281 -0.000001668 0.000001589 34 1 0.000000528 -0.000002655 0.000001198 35 1 -0.000000388 0.000002271 -0.000002788 36 1 -0.000000308 0.000001781 -0.000003128 37 1 -0.000000019 0.000000769 -0.000004592 38 1 -0.000000422 0.000001745 0.000002059 39 1 -0.000000731 0.000003387 0.000000941 40 1 0.000000355 -0.000001552 -0.000000250 41 1 -0.000000789 0.000004080 0.000001094 42 1 0.000000541 -0.000003341 0.000004248 43 1 0.000000871 -0.000004363 -0.000002570 44 1 -0.000000484 0.000001485 0.000007081 45 1 0.000000662 -0.000002984 -0.000002573 46 1 -0.000000407 0.000002008 -0.000000836 47 1 0.000000310 -0.000001585 -0.000002181 48 1 -0.000000666 0.000003403 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007081 RMS 0.000001921 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 0.000000078 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= -6.05D-11 DEPred=-7.71D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00220 0.00294 0.00357 0.00560 Eigenvalues --- 0.00657 0.01018 0.01306 0.01528 0.01594 Eigenvalues --- 0.01841 0.01871 0.01991 0.02113 0.02124 Eigenvalues --- 0.02172 0.02179 0.02201 0.02213 0.02220 Eigenvalues --- 0.02231 0.02237 0.02252 0.02256 0.02269 Eigenvalues --- 0.02282 0.02305 0.02314 0.02333 0.02509 Eigenvalues --- 0.02532 0.02765 0.02965 0.03905 0.04662 Eigenvalues --- 0.04969 0.05031 0.05524 0.05590 0.05683 Eigenvalues --- 0.05783 0.05882 0.06713 0.06828 0.07216 Eigenvalues --- 0.07825 0.08255 0.08491 0.09400 0.12658 Eigenvalues --- 0.14908 0.15237 0.15640 0.15962 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16045 0.16089 0.16103 0.16627 0.17204 Eigenvalues --- 0.18149 0.19223 0.20435 0.21973 0.22331 Eigenvalues --- 0.22792 0.23060 0.23454 0.23972 0.24163 Eigenvalues --- 0.24206 0.24659 0.24826 0.24866 0.25025 Eigenvalues --- 0.25122 0.25811 0.26084 0.26613 0.27600 Eigenvalues --- 0.28461 0.28795 0.29492 0.31003 0.31935 Eigenvalues --- 0.32185 0.32644 0.34027 0.34571 0.34695 Eigenvalues --- 0.34778 0.34793 0.34989 0.35166 0.35312 Eigenvalues --- 0.35515 0.35542 0.35568 0.35626 0.35700 Eigenvalues --- 0.35721 0.35755 0.35802 0.36012 0.36215 Eigenvalues --- 0.36467 0.40665 0.42341 0.42675 0.42879 Eigenvalues --- 0.43393 0.44422 0.45767 0.46169 0.46569 Eigenvalues --- 0.47020 0.47138 0.47682 0.47977 0.48126 Eigenvalues --- 0.48763 0.49646 0.49761 0.51152 0.52546 Eigenvalues --- 0.52998 0.54470 0.55662 0.56582 0.61468 Eigenvalues --- 0.64647 0.66399 1.30234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.13631387D-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: 0.79280 0.20720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 -0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87126 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94260 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 -0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -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 0.000248 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.802784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737027 2.564738 2 9 0 -3.544783 -1.107385 1.738443 3 9 0 -7.011328 -1.099635 -1.401457 4 8 0 -0.866039 0.263525 -1.274667 5 7 0 -2.120288 2.042328 0.700371 6 7 0 1.542533 -1.025592 0.240065 7 7 0 -1.828679 2.733648 -0.426273 8 7 0 -3.467653 3.764051 0.718094 9 7 0 8.636058 0.981071 -1.648150 10 6 0 -1.556168 -0.220541 -0.145389 11 6 0 -0.890697 -1.571291 0.260462 12 6 0 -1.423975 0.804107 1.004514 13 6 0 -3.034901 -0.459599 -0.480264 14 6 0 -0.808290 -2.532529 -0.929263 15 6 0 0.475837 -1.395594 0.874105 16 6 0 -3.959172 -0.888801 0.467902 17 6 0 -3.520957 -0.258216 -1.770974 18 6 0 2.648818 -0.981787 1.064795 19 6 0 -5.295032 -1.111736 0.193859 20 6 0 -4.854957 -0.468461 -2.098816 21 6 0 -3.099424 2.671275 1.364300 22 6 0 2.405623 -1.334633 2.360993 23 6 0 -5.718564 -0.891584 -1.105102 24 6 0 3.945448 -0.568352 0.497391 25 6 0 -2.664479 3.753311 -0.371600 26 6 0 5.125016 -0.623986 1.248548 27 6 0 4.006361 -0.107768 -0.821953 28 6 0 6.332199 -0.226132 0.702684 29 6 0 5.208950 0.291716 -1.378982 30 6 0 6.379066 0.234945 -0.616918 31 6 0 7.627782 0.647573 -1.187576 32 1 0 -1.534378 -2.011841 1.025324 33 1 0 -0.367375 1.031251 1.152896 34 1 0 -1.840883 0.414368 1.931317 35 1 0 -0.152128 -2.126571 -1.698689 36 1 0 -1.796690 -2.698713 -1.361682 37 1 0 -0.410303 -3.496083 -0.604056 38 1 0 -1.061911 1.216733 -1.353973 39 1 0 -2.822811 0.065088 -2.532455 40 1 0 -5.975417 -1.444197 0.967205 41 1 0 -5.224007 -0.310108 -3.104715 42 1 0 -3.501686 2.306700 2.298602 43 1 0 3.091892 -1.375231 3.193041 44 1 0 -2.689630 4.510802 -1.142008 45 1 0 5.107718 -0.987140 2.269432 46 1 0 3.094637 -0.066223 -1.404102 47 1 0 7.240165 -0.273668 1.292429 48 1 0 5.246092 0.648753 -2.401665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621131 4.258391 6.295939 0.000000 5 N 5.098823 3.609359 6.181576 2.939057 0.000000 6 N 2.557019 5.304019 8.710259 3.123692 4.800028 7 N 5.965124 4.731230 6.519577 2.783515 1.353619 8 N 7.173606 4.977745 6.380091 4.795120 2.186329 9 N 9.344853 12.814194 15.787048 9.536468 11.060778 10 C 3.868200 2.879219 5.666505 1.409208 2.480750 11 C 2.833562 3.073079 6.359761 2.392442 3.842351 12 C 3.690239 2.947928 6.374280 2.407942 1.452773 13 C 5.022887 2.366911 4.131612 2.420320 2.913770 14 C 3.907577 4.078736 6.383872 2.817900 5.030543 15 C 1.746421 4.122564 7.830927 3.028288 4.311538 16 C 5.224231 1.354168 3.585332 3.732543 3.468004 17 C 6.263100 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231395 9.970693 4.402057 5.658839 19 C 6.523386 2.334337 2.343256 4.864555 4.503740 20 C 7.400921 4.104794 2.352578 4.138416 4.649508 21 C 5.974304 3.823165 6.096897 4.213005 1.339807 22 C 1.715953 5.987199 10.143482 5.145475 5.886035 23 C 7.484980 3.585755 1.342516 4.990995 4.981482 24 C 3.981277 7.611461 11.132782 5.194480 6.606816 25 C 7.101029 5.371553 6.595968 4.028464 2.091107 26 C 4.702331 8.697074 12.431396 6.561024 7.739778 27 C 4.972726 8.035835 11.077414 4.907453 6.669049 28 C 6.075435 9.970164 13.536621 7.480930 8.751597 29 C 6.288950 9.397003 12.299250 6.075950 7.817038 30 C 6.760023 10.287486 13.479587 7.274957 8.788681 31 C 8.189625 11.681938 14.744558 8.502945 10.026692 32 H 2.768346 2.316961 6.059568 3.303624 4.109157 33 H 3.302304 3.874604 7.430175 2.594443 2.073587 34 H 3.426724 2.292642 6.335068 3.354312 2.059988 35 H 4.375203 4.935861 6.942015 2.530222 5.197005 36 H 4.777791 3.898581 5.454455 3.106210 5.180179 37 H 3.805503 4.584556 7.067697 3.846045 5.941345 38 H 5.231066 4.596653 6.384621 0.976351 2.453996 39 H 6.480280 4.487372 4.492149 2.334602 3.854112 40 H 6.918757 2.572204 2.608140 5.835071 5.204717 41 H 8.358687 5.187642 2.592095 4.761304 5.444787 42 H 5.873624 3.460001 6.132792 4.887684 2.128966 43 H 2.451547 6.799489 11.102270 6.189601 6.712670 44 H 8.037814 6.371209 7.086705 4.624116 3.132391 45 H 4.431611 8.669613 12.663308 7.057661 7.992729 46 H 4.903118 7.418996 10.158664 3.976486 6.005850 47 H 6.773650 10.826316 14.527363 8.519924 9.660872 48 H 7.111391 9.874411 12.421820 6.227092 8.113460 6 7 8 9 10 6 N 0.000000 7 N 5.093226 0.000000 8 N 6.947744 2.248898 0.000000 9 N 7.609872 10.680601 12.642940 0.000000 10 C 3.224691 2.979998 4.502927 10.372254 0.000000 11 C 2.493754 4.459138 5.942727 10.045716 1.559517 12 C 3.568241 2.435994 3.608314 10.405393 1.545851 13 C 4.668203 3.413900 4.411639 11.817393 1.534907 14 C 3.027302 5.387653 7.030854 10.102372 2.553246 15 C 1.294893 4.904326 6.495952 8.865637 2.559133 16 C 5.508120 4.296590 4.685426 12.907902 2.568487 17 C 5.502006 3.690972 4.730427 12.220636 2.550361 18 C 1.380568 6.006307 7.749478 6.860024 4.441391 19 C 6.838264 5.214129 5.233300 14.207327 3.858552 20 C 6.834371 4.712670 5.270080 13.576146 3.841790 21 C 6.039743 2.196551 1.321868 12.233283 3.608795 22 C 2.310578 6.499929 7.949282 7.762348 4.818604 23 C 7.385862 5.360440 5.483209 14.486439 4.323989 24 C 2.459530 6.715423 8.589092 5.385711 5.549948 25 C 6.396170 1.319570 1.353749 11.705428 4.131710 26 C 3.743329 7.901430 9.662826 4.826437 6.836962 27 C 2.835619 6.502146 8.557080 4.827242 5.604658 28 C 4.877915 8.754128 10.581063 3.505928 7.933826 29 C 4.218913 7.509920 9.578010 3.506100 6.895722 30 C 5.071038 8.581779 10.544891 2.591169 7.962270 31 C 6.470540 9.713698 11.681296 1.157571 9.283572 32 H 3.325162 4.971258 6.098596 10.933562 2.140047 33 H 2.951544 2.743599 4.155595 9.429220 2.160037 34 H 4.047384 3.307180 3.916461 11.086029 2.190178 35 H 2.800499 5.296375 7.178647 9.321599 2.831434 36 H 4.063906 5.512400 6.991774 11.066396 2.771021 37 H 3.260281 6.391630 7.987804 10.147497 3.500365 38 H 3.788417 1.936386 4.070612 9.705292 1.941835 39 H 5.285137 3.541964 4.966308 11.529385 2.717361 40 H 7.564624 6.049100 5.785913 15.040519 4.718576 41 H 7.581921 5.288360 5.856400 13.996076 4.713669 42 H 6.386383 3.225862 2.150125 12.831952 4.018094 43 H 3.353033 7.361680 8.692825 7.728330 5.838055 44 H 7.104434 2.100427 2.150101 11.873770 4.966246 45 H 4.102482 8.320138 9.925596 5.627654 7.129265 46 H 2.456155 5.747561 7.889129 5.644798 4.820597 47 H 5.842591 9.707822 11.458202 3.488538 8.913227 48 H 4.847527 7.635531 9.765620 3.488566 7.219224 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075131 0.000000 15 C 1.508258 2.909463 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818634 4.482315 17 C 3.573396 3.637196 1.393821 3.638617 4.925894 18 C 3.677314 4.447549 5.913083 4.281667 2.220236 19 C 4.428747 4.394622 2.447023 4.838482 5.817753 20 C 4.743183 4.798096 2.435651 4.690815 6.173751 21 C 4.908798 2.534343 3.634412 6.131011 5.437114 22 C 3.915861 4.591303 6.199817 4.752892 2.436930 23 C 5.063108 5.076351 2.789101 5.180194 6.522415 24 C 4.944727 5.565206 7.049320 5.337730 3.586704 25 C 5.647760 3.482865 4.230559 6.577858 6.158294 26 C 6.169482 6.707330 8.342665 6.602236 4.727626 27 C 5.224433 5.801383 7.058322 5.391832 4.123070 28 C 7.360383 7.830116 9.444386 7.679148 5.974446 29 C 6.585155 7.066773 8.326658 6.662266 5.506884 30 C 7.541998 7.990021 9.440542 7.708085 6.303167 31 C 8.921023 9.314722 10.743320 9.019262 7.718508 32 H 1.092440 2.818188 2.632075 2.149123 2.107983 33 H 2.800631 1.090878 3.464901 4.150942 2.584243 34 H 2.763594 1.088427 2.829349 4.234780 3.124236 35 H 2.166123 4.184945 3.545946 1.089664 2.747350 36 H 2.173305 4.243530 2.706233 1.091575 3.444015 37 H 2.164022 4.701772 4.015479 1.092057 2.717031 38 H 3.226266 2.421531 2.732425 3.781755 3.762081 39 H 3.769773 3.874666 2.128795 3.657340 4.961786 40 H 5.135175 5.076602 3.422168 5.610726 6.452109 41 H 5.629616 5.706793 3.420859 5.400954 7.035447 42 H 5.100009 2.872166 3.948721 6.410275 5.617549 43 H 4.949694 5.471034 7.202023 5.791731 3.495943 44 H 6.495763 4.466434 5.026132 7.293368 6.997886 45 H 6.352809 6.889963 8.610538 6.900655 4.854698 46 H 4.573717 5.193914 6.211236 4.641226 3.716929 47 H 8.298174 8.735663 10.428518 8.649624 6.869486 48 H 7.048098 7.491060 8.572926 6.996004 6.137211 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635546 6.828709 0.000000 19 C 1.381782 2.781440 7.992508 0.000000 20 C 2.750847 1.389691 8.159570 2.421534 0.000000 21 C 3.770522 4.311560 6.817394 4.527891 4.993296 22 C 6.655313 7.304531 1.365201 8.002890 8.564822 23 C 2.360044 2.382020 8.644633 1.383888 1.382866 24 C 7.911168 7.809537 1.474491 9.261419 9.175914 25 C 4.891850 4.334069 7.260545 5.559518 5.060121 26 C 9.121514 9.165377 2.508653 10.484640 10.527530 27 C 8.107001 7.588398 2.483274 9.410407 8.960103 28 C 10.315356 10.158971 3.777490 11.672005 11.535145 29 C 9.426509 8.755989 3.761400 10.713410 10.118214 30 C 10.455564 9.979254 4.268881 11.779452 11.353153 31 C 11.805022 11.200677 5.702461 13.114978 12.565614 32 H 2.729755 3.852399 4.308330 3.955255 4.813369 33 H 4.129991 4.489635 3.627328 5.458384 5.741181 34 H 2.885651 4.120919 4.780954 4.156790 5.109403 35 H 4.551898 3.852919 4.097886 5.573248 5.002603 36 H 3.361471 3.016064 5.347726 4.144467 3.856215 37 H 4.532272 4.639142 4.297089 5.493848 5.581734 38 H 4.018287 2.897632 4.945042 5.073152 4.216855 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637175 1.082366 3.407048 41 H 3.833834 2.163779 8.934056 3.395327 1.083100 42 H 3.711062 4.810470 7.082735 4.396787 5.373095 43 H 7.574992 8.343796 2.209195 8.910949 9.590536 44 H 5.775748 4.881623 7.971044 6.339211 5.513364 45 H 9.244657 9.555639 2.738132 10.608523 10.890616 46 H 7.344199 6.628539 2.670667 8.604250 7.990023 47 H 11.246483 11.188673 4.651205 12.611121 12.563059 48 H 9.763984 8.836374 4.628265 10.997789 10.167157 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064760 8.843785 0.000000 24 C 7.802368 2.535993 9.801306 0.000000 25 C 2.091250 7.685062 5.607184 7.945002 0.000000 26 C 8.860788 3.022855 11.099302 1.399540 9.080850 27 C 7.936937 3.768117 9.760569 1.398756 7.720807 28 C 9.888792 4.404175 12.203762 2.419884 9.895972 29 C 9.067358 4.948845 10.994806 2.420110 8.659581 30 C 9.985124 5.207666 12.159772 2.794543 9.706945 31 C 11.210726 6.617584 13.435057 4.228140 10.781561 32 H 4.949328 4.215001 4.827121 5.691298 6.038667 33 H 3.193503 3.840108 6.118094 4.646381 3.874324 34 H 2.645574 4.612639 5.095268 6.041813 4.138874 35 H 6.409975 4.863155 5.732604 4.903156 6.530397 36 H 6.161563 5.777410 4.325812 6.400526 6.584978 37 H 7.010142 4.625238 5.933978 5.362589 7.595331 38 H 3.695424 5.686320 5.117749 5.629185 3.157136 39 H 4.696107 7.296683 3.367186 7.442483 4.277541 40 H 5.036480 8.496852 2.160049 9.970526 6.306251 41 H 5.777074 9.441127 2.140363 9.854987 5.525620 42 H 1.080579 6.939705 5.169988 8.183526 3.150172 43 H 7.619114 1.079313 9.814891 2.940432 8.493787 44 H 3.135821 8.508921 6.193672 8.515263 1.080719 45 H 9.031082 2.725886 11.340414 2.160181 9.479133 46 H 7.316032 4.032313 8.856812 2.142823 6.987296 47 H 10.751044 5.063622 13.193128 3.402070 10.820698 48 H 9.376605 5.889397 11.147977 3.402579 8.737080 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806137 6.143104 8.073159 7.520608 8.388540 33 H 5.737187 4.932237 6.831397 6.168688 7.020029 34 H 7.075881 6.484087 8.289695 7.789304 8.607744 35 H 6.228339 4.705025 7.171105 5.889947 7.028761 36 H 7.682955 6.378065 8.743803 7.617214 8.718028 37 H 6.505447 5.570913 7.606673 6.820845 7.747016 38 H 6.959844 5.265428 7.809261 6.338768 7.541571 39 H 8.828293 7.042251 9.714172 8.117330 9.400674 40 H 11.134250 10.228540 12.370573 11.558895 12.568302 41 H 11.231727 9.510607 12.167549 10.591833 11.879290 42 H 9.171233 8.481644 10.279469 9.667469 10.508172 43 H 2.911875 4.308468 4.245221 5.306981 5.283368 44 H 9.651399 8.140634 10.355425 8.957925 10.039917 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867249 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339517 3.261684 0.000000 34 H 9.971834 2.607922 1.776995 0.000000 35 H 8.275512 3.056800 4.260248 4.741856 0.000000 36 H 10.002430 2.497679 4.720030 4.531784 1.773557 37 H 9.062074 2.474146 4.856488 4.875069 1.772128 38 H 8.709902 4.038313 2.607907 3.470406 3.481985 39 H 10.552861 4.316420 4.532599 4.583823 3.554024 40 H 13.930743 4.477546 6.132900 4.634452 6.440755 41 H 13.029238 5.793659 6.596467 6.109993 5.567801 42 H 11.780118 4.913383 3.572579 2.544423 6.844835 43 H 6.622374 5.148460 4.681867 5.396932 5.917533 44 H 11.017060 6.969707 4.771449 5.190999 7.127660 45 H 4.579728 6.834857 5.941145 7.096591 6.686574 46 H 4.594104 5.578111 4.441645 5.976231 3.856591 47 H 2.673828 8.949033 7.719906 9.129458 8.186942 48 H 2.673286 8.049708 6.655240 8.309926 6.110432 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983803 4.816389 0.000000 39 H 3.172102 4.713900 2.411613 0.000000 40 H 4.945633 6.135926 6.050699 4.946158 0.000000 41 H 4.526600 6.290905 4.766486 2.496797 4.293170 42 H 6.431085 7.187097 4.525686 5.368874 4.686277 43 H 6.811412 5.584024 6.681893 8.357005 9.336766 44 H 7.267923 8.342358 3.680392 4.659984 7.120898 45 H 7.986572 6.708225 7.486685 9.330520 11.168733 46 H 5.554897 4.968763 4.350330 6.025497 9.475641 47 H 9.725733 8.515296 8.840203 10.770700 13.271304 48 H 7.866884 7.239189 6.419592 8.091043 11.901764 41 42 43 44 45 41 H 0.000000 42 H 6.245792 0.000000 43 H 10.485723 7.604729 0.000000 44 H 5.789340 4.165969 9.320088 0.000000 45 H 11.665521 9.218029 2.251050 10.132321 0.000000 46 H 8.494198 7.927941 4.779878 7.380758 4.288990 47 H 13.217102 11.093153 4.694032 11.287979 2.451715 48 H 10.537394 10.068015 6.327545 8.915035 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745640 0.0626620 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714495535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 -0.000000 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000672 -0.000003522 -0.000002821 2 9 0.000000452 -0.000002491 -0.000000575 3 9 -0.000000391 0.000001656 0.000000487 4 8 -0.000000386 0.000001625 0.000000618 5 7 -0.000000020 -0.000001231 0.000003754 6 7 0.000000438 -0.000000140 -0.000001696 7 7 -0.000000242 0.000000450 0.000004188 8 7 0.000000355 -0.000000992 0.000006032 9 7 -0.000000427 0.000002571 -0.000000892 10 6 0.000000014 0.000000086 0.000000313 11 6 0.000000068 -0.000000347 -0.000001674 12 6 0.000000234 -0.000001315 0.000001503 13 6 -0.000000244 0.000000596 -0.000000049 14 6 -0.000000087 0.000001058 -0.000003279 15 6 0.000000158 -0.000001441 -0.000001538 16 6 0.000000005 -0.000000919 0.000000234 17 6 -0.000000363 0.000002345 0.000000883 18 6 -0.000000014 -0.000001501 -0.000002089 19 6 0.000000350 -0.000000435 0.000000201 20 6 -0.000000689 0.000002668 0.000000819 21 6 0.000000457 -0.000002231 0.000004629 22 6 0.000000808 -0.000003184 -0.000002181 23 6 -0.000000164 0.000001394 0.000000151 24 6 0.000000235 -0.000000578 -0.000001699 25 6 -0.000000516 0.000000655 0.000006127 26 6 0.000000484 -0.000001575 -0.000002067 27 6 -0.000000262 0.000001276 -0.000001243 28 6 0.000000127 -0.000000865 -0.000001700 29 6 -0.000000335 0.000002023 -0.000000796 30 6 -0.000000135 0.000001110 -0.000001494 31 6 -0.000000439 0.000001750 -0.000000881 32 1 0.000000421 -0.000001457 -0.000002291 33 1 0.000000251 -0.000001592 0.000001685 34 1 0.000000466 -0.000002871 0.000001191 35 1 -0.000000385 0.000002335 -0.000002744 36 1 -0.000000265 0.000001811 -0.000003102 37 1 -0.000000086 0.000000808 -0.000004563 38 1 -0.000000360 0.000001889 0.000002096 39 1 -0.000000620 0.000003332 0.000000996 40 1 0.000000263 -0.000001562 -0.000000287 41 1 -0.000000838 0.000004068 0.000001084 42 1 0.000000513 -0.000003265 0.000004264 43 1 0.000000923 -0.000004310 -0.000002634 44 1 -0.000000402 0.000001426 0.000007013 45 1 0.000000630 -0.000003003 -0.000002631 46 1 -0.000000344 0.000002014 -0.000000748 47 1 0.000000369 -0.000001592 -0.000002201 48 1 -0.000000681 0.000003473 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007013 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000068 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= -3.00D-11 DEPred=-4.80D-11 R= 6.25D-01 Trust test= 6.25D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00271 0.00312 0.00389 0.00533 Eigenvalues --- 0.00640 0.01018 0.01287 0.01525 0.01589 Eigenvalues --- 0.01841 0.01878 0.01987 0.02108 0.02124 Eigenvalues --- 0.02172 0.02180 0.02197 0.02214 0.02219 Eigenvalues --- 0.02231 0.02235 0.02246 0.02253 0.02269 Eigenvalues --- 0.02281 0.02304 0.02314 0.02332 0.02504 Eigenvalues --- 0.02533 0.02753 0.02960 0.03900 0.04655 Eigenvalues --- 0.04964 0.04976 0.05514 0.05583 0.05685 Eigenvalues --- 0.05756 0.05890 0.06704 0.06761 0.07217 Eigenvalues --- 0.07760 0.08218 0.08557 0.09380 0.12477 Eigenvalues --- 0.14616 0.14808 0.15659 0.15952 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16031 0.16085 0.16102 0.16640 0.17126 Eigenvalues --- 0.18009 0.19077 0.20447 0.21962 0.22340 Eigenvalues --- 0.22780 0.22971 0.23465 0.23845 0.24166 Eigenvalues --- 0.24211 0.24639 0.24847 0.24858 0.25018 Eigenvalues --- 0.25076 0.25791 0.26055 0.26606 0.27564 Eigenvalues --- 0.28436 0.28835 0.29499 0.30881 0.31956 Eigenvalues --- 0.32063 0.32556 0.34094 0.34567 0.34689 Eigenvalues --- 0.34791 0.34847 0.35013 0.35128 0.35322 Eigenvalues --- 0.35515 0.35535 0.35549 0.35608 0.35642 Eigenvalues --- 0.35707 0.35747 0.35787 0.36012 0.36208 Eigenvalues --- 0.36539 0.40491 0.42292 0.42369 0.42859 Eigenvalues --- 0.43338 0.44462 0.45398 0.46143 0.46536 Eigenvalues --- 0.46903 0.47134 0.47696 0.47943 0.48122 Eigenvalues --- 0.48786 0.49358 0.49567 0.51159 0.52424 Eigenvalues --- 0.52860 0.54432 0.55327 0.56554 0.61521 Eigenvalues --- 0.64745 0.66480 1.29954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.14430477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38099 0.61901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.139723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737061 2.564729 2 9 0 -3.544777 -1.107378 1.738450 3 9 0 -7.011340 -1.099627 -1.401430 4 8 0 -0.866044 0.263504 -1.274683 5 7 0 -2.120271 2.042327 0.700351 6 7 0 1.542527 -1.025595 0.240064 7 7 0 -1.828665 2.733634 -0.426302 8 7 0 -3.467607 3.764072 0.718080 9 7 0 8.636044 0.981120 -1.648128 10 6 0 -1.556169 -0.220552 -0.145398 11 6 0 -0.890701 -1.571302 0.260457 12 6 0 -1.423965 0.804102 1.004498 13 6 0 -3.034905 -0.459605 -0.480263 14 6 0 -0.808297 -2.532544 -0.929264 15 6 0 0.475833 -1.395608 0.874101 16 6 0 -3.959173 -0.888799 0.467911 17 6 0 -3.520967 -0.258226 -1.770971 18 6 0 2.648814 -0.981798 1.064794 19 6 0 -5.295035 -1.111728 0.193876 20 6 0 -4.854970 -0.468466 -2.098805 21 6 0 -3.099387 2.671295 1.364289 22 6 0 2.405621 -1.334661 2.360989 23 6 0 -5.718573 -0.891580 -1.105084 24 6 0 3.945442 -0.568352 0.497395 25 6 0 -2.664448 3.753312 -0.371625 26 6 0 5.125012 -0.624001 1.248548 27 6 0 4.006351 -0.107740 -0.821940 28 6 0 6.332193 -0.226134 0.702688 29 6 0 5.208938 0.291757 -1.378964 30 6 0 6.379056 0.234970 -0.616904 31 6 0 7.627770 0.647612 -1.187557 32 1 0 -1.534384 -2.011848 1.025321 33 1 0 -0.367364 1.031240 1.152878 34 1 0 -1.840875 0.414370 1.931304 35 1 0 -0.152129 -2.126592 -1.698689 36 1 0 -1.796696 -2.698721 -1.361687 37 1 0 -0.410318 -3.496100 -0.604054 38 1 0 -1.061909 1.216714 -1.353992 39 1 0 -2.822824 0.065071 -2.532457 40 1 0 -5.975417 -1.444183 0.967227 41 1 0 -5.224026 -0.310116 -3.104702 42 1 0 -3.501642 2.306734 2.298600 43 1 0 3.091890 -1.375266 3.193035 44 1 0 -2.689598 4.510797 -1.142038 45 1 0 5.107717 -0.987177 2.269424 46 1 0 3.094624 -0.066183 -1.404085 47 1 0 7.240160 -0.273683 1.292430 48 1 0 5.246077 0.648815 -2.401639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418642 0.000000 3 F 8.739292 4.677175 0.000000 4 O 4.621144 4.258392 6.295939 0.000000 5 N 5.098840 3.609365 6.181579 2.939057 0.000000 6 N 2.557018 5.304010 8.710260 3.123692 4.800011 7 N 5.965143 4.731234 6.519577 2.783511 1.353620 8 N 7.173622 4.977765 6.380120 4.795124 2.186329 9 N 9.344853 12.814178 15.787052 9.536462 11.060734 10 C 3.868208 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690255 2.947929 6.374278 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913773 14 C 3.907569 4.078740 6.383881 2.817896 5.030544 15 C 1.746420 4.122558 7.830926 3.028294 4.311536 16 C 5.224228 1.354168 3.585332 3.732543 3.468009 17 C 6.263103 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231384 9.970692 4.402063 5.658826 19 C 6.523382 2.334337 2.343256 4.864555 4.503744 20 C 7.400922 4.104795 2.352578 4.138416 4.649510 21 C 5.974319 3.823185 6.096919 4.213010 1.339807 22 C 1.715954 5.987190 10.143480 5.145487 5.886039 23 C 7.484977 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611448 11.132783 5.194482 6.606792 25 C 7.101047 5.371565 6.595982 4.028465 2.091107 26 C 4.702330 8.697063 12.431397 6.561029 7.739764 27 C 4.972725 8.035820 11.077417 4.907446 6.669007 28 C 6.075435 9.970152 13.536623 7.480933 8.751575 29 C 6.288950 9.396987 12.299253 6.075942 7.816991 30 C 6.760022 10.287471 13.479590 7.274954 8.788644 31 C 8.189624 11.681922 14.744562 8.502941 10.026650 32 H 2.768343 2.316959 6.059564 3.303623 4.109162 33 H 3.302322 3.874602 7.430175 2.594447 2.073587 34 H 3.426740 2.292639 6.335062 3.354312 2.059989 35 H 4.375193 4.935867 6.942031 2.530221 5.197005 36 H 4.777785 3.898591 5.454465 3.106198 5.180178 37 H 3.805490 4.584555 7.067700 3.846044 5.941345 38 H 5.231080 4.596655 6.384623 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854111 40 H 6.918751 2.572204 2.608139 5.835071 5.204722 41 H 8.358689 5.187642 2.592095 4.761304 5.444788 42 H 5.873637 3.460028 6.132821 4.887691 2.128966 43 H 2.451547 6.799480 11.102267 6.189614 6.712678 44 H 8.037832 6.371220 7.086720 4.624115 3.132391 45 H 4.431611 8.669604 12.663307 7.057671 7.992727 46 H 4.903117 7.418980 10.158668 3.976472 6.005797 47 H 6.773649 10.826304 14.527365 8.519929 9.660856 48 H 7.111390 9.874395 12.421825 6.227079 8.113402 6 7 8 9 10 6 N 0.000000 7 N 5.093210 0.000000 8 N 6.947724 2.248898 0.000000 9 N 7.609872 10.680557 12.642869 0.000000 10 C 3.224685 2.979996 4.502935 10.372243 0.000000 11 C 2.493755 4.459136 5.942734 10.045717 1.559517 12 C 3.568225 2.435994 3.608314 10.405362 1.545851 13 C 4.668201 3.413899 4.411656 11.817387 1.534907 14 C 3.027309 5.387649 7.030864 10.102385 2.553246 15 C 1.294893 4.904325 6.495950 8.865637 2.559134 16 C 5.508115 4.296592 4.685449 12.907893 2.568488 17 C 5.502008 3.690969 4.730445 12.220638 2.550361 18 C 1.380567 6.006298 7.749458 6.860024 4.441389 19 C 6.838261 5.214131 5.233328 14.207321 3.858552 20 C 6.834375 4.712668 5.270104 13.576151 3.841790 21 C 6.039723 2.196551 1.321868 12.233221 3.608802 22 C 2.310578 6.499938 7.949279 7.762347 4.818609 23 C 7.385863 5.360440 5.483236 14.486440 4.323990 24 C 2.459530 6.715403 8.589057 5.385711 5.549943 25 C 6.396152 1.319570 1.353749 11.705368 4.131713 26 C 3.743329 7.901421 9.662799 4.826437 6.836960 27 C 2.835619 6.502103 8.557023 4.827242 5.604646 28 C 4.877915 8.754111 10.581024 3.505928 7.933822 29 C 4.218914 7.509873 9.577943 3.506099 6.895710 30 C 5.071038 8.581744 10.544834 2.591169 7.962262 31 C 6.470540 9.713658 11.681231 1.157571 9.283562 32 H 3.325163 4.971259 6.098607 10.933563 2.140047 33 H 2.951522 2.743603 4.155590 9.429183 2.160037 34 H 4.047370 3.307180 3.916463 11.085999 2.190177 35 H 2.800503 5.296371 7.178656 9.321610 2.831436 36 H 4.063911 5.512391 6.991786 11.066407 2.771017 37 H 3.260297 6.391627 7.987813 10.147525 3.500365 38 H 3.788411 1.936381 4.070614 9.705273 1.941835 39 H 5.285142 3.541959 4.966321 11.529391 2.717360 40 H 7.564620 6.049102 5.785941 15.040511 4.718576 41 H 7.581927 5.288357 5.856422 13.996087 4.713669 42 H 6.386363 3.225862 2.150125 12.831888 4.018105 43 H 3.353033 7.361693 8.692825 7.728329 5.838061 44 H 7.104416 2.100426 2.150102 11.873707 4.966248 45 H 4.102481 8.320142 9.925584 5.627655 7.129267 46 H 2.456156 5.747505 7.889063 5.644797 4.820581 47 H 5.842591 9.707811 11.458169 3.488538 8.913225 48 H 4.847528 7.635470 9.765539 3.488565 7.219208 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482312 17 C 3.573397 3.637195 1.393821 3.638622 4.925897 18 C 3.677314 4.447539 5.913082 4.281670 2.220236 19 C 4.428747 4.394621 2.447022 4.838489 5.817750 20 C 4.743184 4.798095 2.435651 4.690822 6.173753 21 C 4.908805 2.534344 3.634428 6.131021 5.437112 22 C 3.915861 4.591307 6.199819 4.752889 2.436930 23 C 5.063109 5.076350 2.789100 5.180201 6.522414 24 C 4.944727 5.565188 7.049317 5.337738 3.586704 25 C 5.647763 3.482865 4.230569 6.577860 6.158293 26 C 6.169481 6.707320 8.342664 6.602239 4.727626 27 C 5.224435 5.801350 7.058316 5.391849 4.123071 28 C 7.360383 7.830100 9.444384 7.679153 5.974445 29 C 6.585156 7.066739 8.326653 6.662283 5.506885 30 C 7.541999 7.989994 9.440538 7.708097 6.303168 31 C 8.921024 9.314693 10.743315 9.019275 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829346 4.234781 3.124233 35 H 2.166123 4.184944 3.545956 1.089664 2.747348 36 H 2.173305 4.243528 2.706235 1.091575 3.444016 37 H 2.164022 4.701771 4.015479 1.092057 2.717034 38 H 3.226266 2.421530 2.732427 3.781752 3.762084 39 H 3.769773 3.874665 2.128794 3.657342 4.961790 40 H 5.135175 5.076602 3.422168 5.610734 6.452105 41 H 5.629617 5.706792 3.420859 5.400961 7.035451 42 H 5.100020 2.872167 3.948742 6.410291 5.617548 43 H 4.949694 5.471041 7.202025 5.791727 3.495944 44 H 6.495765 4.466434 5.026140 7.293368 6.997885 45 H 6.352808 6.889963 8.610540 6.900651 4.854697 46 H 4.573719 5.193874 6.211228 4.641249 3.716930 47 H 8.298174 8.735651 10.428517 8.649627 6.869486 48 H 7.048101 7.491018 8.572919 6.996026 6.137211 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828712 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770543 4.311575 6.817374 4.527913 4.993314 22 C 6.655309 7.304536 1.365202 8.002886 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809541 1.474491 9.261414 9.175919 25 C 4.891863 4.334078 7.260531 5.559532 5.060133 26 C 9.121508 9.165382 2.508653 10.484636 10.527535 27 C 8.106993 7.588400 2.483274 9.410402 8.960107 28 C 10.315350 10.158975 3.777490 11.672001 11.535151 29 C 9.426500 8.755992 3.761400 10.713405 10.118219 30 C 10.455556 9.979257 4.268881 11.779447 11.353158 31 C 11.805014 11.200681 5.702461 13.114973 12.565620 32 H 2.729752 3.852396 4.308329 3.955252 4.813365 33 H 4.129990 4.489636 3.627314 5.458383 5.741182 34 H 2.885646 4.120914 4.780944 4.156784 5.109398 35 H 4.551908 3.852932 4.097886 5.573261 5.002619 36 H 3.361480 3.016064 5.347728 4.144478 3.856219 37 H 4.532272 4.639144 4.297098 5.493849 5.581736 38 H 4.018289 2.897634 4.945042 5.073154 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711090 4.810489 7.082713 4.396818 5.373118 43 H 7.574988 8.343801 2.209196 8.910944 9.590539 44 H 5.775759 4.881631 7.971031 6.339225 5.513375 45 H 9.244653 9.555645 2.738132 10.608518 10.890621 46 H 7.344189 6.628540 2.670667 8.604245 7.990027 47 H 11.246478 11.188679 4.651205 12.611117 12.563065 48 H 9.763974 8.836375 4.628265 10.997784 10.167162 21 22 23 24 25 21 C 0.000000 22 C 6.880858 0.000000 23 C 5.064782 8.843783 0.000000 24 C 7.802335 2.535993 9.801306 0.000000 25 C 2.091251 7.685066 5.607198 7.944974 0.000000 26 C 8.860762 3.022854 11.099302 1.399540 9.080832 27 C 7.936885 3.768117 9.760570 1.398756 7.720755 28 C 9.888757 4.404175 12.203762 2.419884 9.895943 29 C 9.067298 4.948845 10.994807 2.420110 8.659521 30 C 9.985073 5.207665 12.159773 2.794542 9.706897 31 C 11.210669 6.617584 13.435058 4.228140 10.781506 32 H 4.949340 4.215000 4.827118 5.691298 6.038673 33 H 3.193498 3.840112 6.118094 4.646358 3.874323 34 H 2.645576 4.612641 5.095263 6.041795 4.138875 35 H 6.409983 4.863149 5.732620 4.903160 6.530400 36 H 6.161576 5.777408 4.325821 6.400532 6.584979 37 H 7.010151 4.625236 5.933980 5.362606 7.595334 38 H 3.695426 5.686331 5.117751 5.629179 3.157135 39 H 4.696118 7.296691 3.367186 7.442490 4.277546 40 H 5.036503 8.496844 2.160049 9.970520 6.306267 41 H 5.777091 9.441132 2.140363 9.854995 5.525631 42 H 1.080579 6.939698 5.170016 8.183490 3.150172 43 H 7.619113 1.079313 9.814889 2.940432 8.493794 44 H 3.135821 8.508926 6.193686 8.515236 1.080719 45 H 9.031071 2.725886 11.340414 2.160181 9.479130 46 H 7.315973 4.032312 8.856813 2.142823 6.987233 47 H 10.751014 5.063622 13.193129 3.402070 10.820676 48 H 9.376535 5.889396 11.147979 3.402579 8.737005 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806137 6.143105 8.073159 7.520609 8.388541 33 H 5.737174 4.932196 6.831377 6.168646 7.019997 34 H 7.075870 6.484057 8.289679 7.789272 8.607718 35 H 6.228338 4.705040 7.171107 5.889963 7.028770 36 H 7.682957 6.378077 8.743807 7.617228 8.718037 37 H 6.505456 5.570945 7.606688 6.820878 7.747042 38 H 6.959845 5.265408 7.809257 6.338745 7.541557 39 H 8.828302 7.042256 9.714180 8.117335 9.400681 40 H 11.134243 10.228533 12.370565 11.558888 12.568295 41 H 11.231736 9.510616 12.167558 10.591844 11.879300 42 H 9.171203 8.481592 10.279429 9.667410 10.508119 43 H 2.911875 4.308467 4.245220 5.306980 5.283366 44 H 9.651382 8.140582 10.355397 8.957862 10.039867 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339482 3.261685 0.000000 34 H 9.971806 2.607925 1.776995 0.000000 35 H 8.275523 3.056800 4.260242 4.741856 0.000000 36 H 10.002441 2.497681 4.720025 4.531785 1.773557 37 H 9.062101 2.474144 4.856486 4.875069 1.772128 38 H 8.709885 4.038313 2.607909 3.470405 3.481984 39 H 10.552868 4.316417 4.532600 4.583819 3.554036 40 H 13.930735 4.477543 6.132899 4.634448 6.440767 41 H 13.029249 5.793655 6.596468 6.109988 5.567818 42 H 11.780059 4.913400 3.572571 2.544425 6.844848 43 H 6.622373 5.148459 4.681875 5.396937 5.917526 44 H 11.017002 6.969711 4.771449 5.191000 7.127660 45 H 4.579728 6.834855 5.941144 7.096589 6.686566 46 H 4.594104 5.578113 4.441594 5.976195 3.856615 47 H 2.673828 8.949033 7.719891 9.129445 8.186941 48 H 2.673286 8.049710 6.655190 8.309888 6.110454 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172095 4.713901 2.411614 0.000000 40 H 4.945646 6.135928 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766488 2.496798 4.293170 42 H 6.431106 7.187111 4.525690 5.368888 4.686310 43 H 6.811410 5.584020 6.681906 8.357014 9.336757 44 H 7.267921 8.342358 3.680391 4.659989 7.120913 45 H 7.986568 6.708225 7.486692 9.330529 11.168726 46 H 5.554914 4.968803 4.350300 6.025500 9.475635 47 H 9.725735 8.515306 8.840203 10.770709 13.271297 48 H 7.866903 7.239229 6.419561 8.091046 11.901757 41 42 43 44 45 41 H 0.000000 42 H 6.245814 0.000000 43 H 10.485728 7.604723 0.000000 44 H 5.789351 4.165970 9.320097 0.000000 45 H 11.665528 9.218013 2.251051 10.132320 0.000000 46 H 8.494206 7.927884 4.779877 7.380694 4.288990 47 H 13.217111 11.093117 4.694032 11.287957 2.451715 48 H 10.537405 10.067945 6.327544 8.914955 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713713927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2264 2089. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2549 2084. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000763 -0.000003489 -0.000002474 2 9 0.000000504 -0.000002547 -0.000000419 3 9 -0.000000307 0.000001670 0.000000488 4 8 -0.000000377 0.000001702 0.000000744 5 7 0.000000061 -0.000001051 0.000003507 6 7 0.000000220 -0.000000300 -0.000001786 7 7 -0.000000068 0.000000464 0.000004349 8 7 -0.000000013 -0.000001148 0.000006293 9 7 -0.000000444 0.000002519 -0.000000839 10 6 -0.000000059 0.000000120 0.000000228 11 6 0.000000037 -0.000000365 -0.000001813 12 6 0.000000272 -0.000001465 0.000001615 13 6 -0.000000112 0.000000567 0.000000266 14 6 -0.000000141 0.000001213 -0.000003166 15 6 0.000000206 -0.000001307 -0.000001861 16 6 0.000000094 -0.000000787 -0.000000151 17 6 -0.000000394 0.000002292 0.000000810 18 6 0.000000265 -0.000001417 -0.000001933 19 6 0.000000185 -0.000000470 0.000000074 20 6 -0.000000553 0.000002706 0.000000767 21 6 0.000000324 -0.000001998 0.000004600 22 6 0.000000675 -0.000003219 -0.000002326 23 6 -0.000000326 0.000001305 0.000000388 24 6 0.000000161 -0.000000565 -0.000001721 25 6 -0.000000259 0.000000384 0.000006033 26 6 0.000000356 -0.000001605 -0.000002084 27 6 -0.000000226 0.000001242 -0.000001098 28 6 0.000000217 -0.000000788 -0.000001862 29 6 -0.000000367 0.000002023 -0.000000874 30 6 -0.000000154 0.000001038 -0.000001274 31 6 -0.000000362 0.000001830 -0.000001022 32 1 0.000000362 -0.000001475 -0.000002252 33 1 0.000000274 -0.000001628 0.000001648 34 1 0.000000518 -0.000002745 0.000001158 35 1 -0.000000382 0.000002303 -0.000002764 36 1 -0.000000249 0.000001786 -0.000003103 37 1 -0.000000044 0.000000786 -0.000004578 38 1 -0.000000398 0.000001789 0.000002071 39 1 -0.000000671 0.000003371 0.000000955 40 1 0.000000292 -0.000001556 -0.000000292 41 1 -0.000000825 0.000004079 0.000001074 42 1 0.000000545 -0.000003297 0.000004173 43 1 0.000000886 -0.000004312 -0.000002608 44 1 -0.000000433 0.000001460 0.000007032 45 1 0.000000633 -0.000002988 -0.000002608 46 1 -0.000000376 0.000002007 -0.000000785 47 1 0.000000354 -0.000001585 -0.000002196 48 1 -0.000000662 0.000003450 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007032 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000027 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -1.96D-11 DEPred=-2.14D-11 R= 9.14D-01 Trust test= 9.14D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00244 0.00289 0.00356 0.00539 Eigenvalues --- 0.00659 0.01018 0.01308 0.01526 0.01585 Eigenvalues --- 0.01841 0.01872 0.01983 0.02110 0.02122 Eigenvalues --- 0.02172 0.02179 0.02199 0.02213 0.02219 Eigenvalues --- 0.02228 0.02236 0.02249 0.02253 0.02269 Eigenvalues --- 0.02281 0.02304 0.02314 0.02333 0.02511 Eigenvalues --- 0.02533 0.02747 0.02962 0.03909 0.04651 Eigenvalues --- 0.04968 0.05012 0.05517 0.05588 0.05683 Eigenvalues --- 0.05755 0.05893 0.06715 0.06822 0.07222 Eigenvalues --- 0.07818 0.08245 0.08501 0.09390 0.12643 Eigenvalues --- 0.14875 0.15071 0.15682 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16049 0.16088 0.16101 0.16630 0.17237 Eigenvalues --- 0.18098 0.19119 0.20584 0.21963 0.22347 Eigenvalues --- 0.22779 0.23113 0.23491 0.23964 0.24173 Eigenvalues --- 0.24202 0.24660 0.24842 0.24860 0.25026 Eigenvalues --- 0.25090 0.25803 0.26036 0.26612 0.27582 Eigenvalues --- 0.28513 0.28815 0.29488 0.30948 0.31919 Eigenvalues --- 0.32114 0.32571 0.34059 0.34570 0.34693 Eigenvalues --- 0.34785 0.34801 0.34994 0.35166 0.35340 Eigenvalues --- 0.35516 0.35540 0.35571 0.35626 0.35703 Eigenvalues --- 0.35722 0.35761 0.35794 0.36015 0.36200 Eigenvalues --- 0.36455 0.40666 0.42303 0.42776 0.42873 Eigenvalues --- 0.43378 0.44577 0.45526 0.46147 0.46605 Eigenvalues --- 0.47010 0.47126 0.47698 0.47960 0.48142 Eigenvalues --- 0.48770 0.49585 0.49630 0.51001 0.52537 Eigenvalues --- 0.53034 0.54238 0.55549 0.56563 0.61533 Eigenvalues --- 0.64751 0.66472 1.30257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.09896465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97986 0.02014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 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-0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D120 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.153781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737036 2.564739 2 9 0 -3.544782 -1.107380 1.738447 3 9 0 -7.011331 -1.099637 -1.401448 4 8 0 -0.866040 0.263515 -1.274673 5 7 0 -2.120283 2.042330 0.700359 6 7 0 1.542531 -1.025591 0.240068 7 7 0 -1.828673 2.733642 -0.426289 8 7 0 -3.467639 3.764060 0.718077 9 7 0 8.636052 0.981088 -1.648144 10 6 0 -1.556168 -0.220545 -0.145391 11 6 0 -0.890698 -1.571294 0.260465 12 6 0 -1.423973 0.804107 1.004507 13 6 0 -3.034902 -0.459603 -0.480263 14 6 0 -0.808293 -2.532537 -0.929255 15 6 0 0.475836 -1.395597 0.874108 16 6 0 -3.959172 -0.888800 0.467906 17 6 0 -3.520959 -0.258224 -1.770973 18 6 0 2.648817 -0.981789 1.064797 19 6 0 -5.295033 -1.111734 0.193866 20 6 0 -4.854960 -0.468467 -2.098812 21 6 0 -3.099414 2.671284 1.364287 22 6 0 2.405624 -1.334639 2.360995 23 6 0 -5.718566 -0.891586 -1.105096 24 6 0 3.945446 -0.568351 0.497394 25 6 0 -2.664467 3.753311 -0.371619 26 6 0 5.125020 -0.624018 1.248539 27 6 0 4.006352 -0.107729 -0.821938 28 6 0 6.332202 -0.226159 0.702676 29 6 0 5.208940 0.291759 -1.378966 30 6 0 6.379062 0.234955 -0.616913 31 6 0 7.627777 0.647587 -1.187570 32 1 0 -1.534380 -2.011840 1.025329 33 1 0 -0.367373 1.031250 1.152890 34 1 0 -1.840883 0.414373 1.931311 35 1 0 -0.152127 -2.126584 -1.698682 36 1 0 -1.796692 -2.698719 -1.361676 37 1 0 -0.410309 -3.496091 -0.604045 38 1 0 -1.061908 1.216724 -1.353981 39 1 0 -2.822814 0.065077 -2.532456 40 1 0 -5.975417 -1.444193 0.967213 41 1 0 -5.224012 -0.310118 -3.104712 42 1 0 -3.501675 2.306717 2.298593 43 1 0 3.091893 -1.375238 3.193042 44 1 0 -2.689617 4.510798 -1.142030 45 1 0 5.107727 -0.987203 2.269412 46 1 0 3.094623 -0.066159 -1.404078 47 1 0 7.240172 -0.273722 1.292412 48 1 0 5.246077 0.648825 -2.401638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621136 4.258392 6.295939 0.000000 5 N 5.098832 3.609362 6.181577 2.939057 0.000000 6 N 2.557018 5.304016 8.710259 3.123691 4.800022 7 N 5.965133 4.731233 6.519579 2.783513 1.353620 8 N 7.173616 4.977753 6.380101 4.795121 2.186329 9 N 9.344853 12.814188 15.787048 9.536465 11.060762 10 C 3.868204 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690248 2.947928 6.374279 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913771 14 C 3.907573 4.078735 6.383874 2.817899 5.030543 15 C 1.746421 4.122562 7.830927 3.028290 4.311538 16 C 5.224232 1.354168 3.585332 3.732543 3.468007 17 C 6.263102 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231392 9.970693 4.402059 5.658836 19 C 6.523387 2.334337 2.343256 4.864555 4.503742 20 C 7.400923 4.104794 2.352578 4.138416 4.649508 21 C 5.974314 3.823173 6.096904 4.213007 1.339807 22 C 1.715954 5.987198 10.143483 5.145480 5.886040 23 C 7.484981 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611457 11.132781 5.194480 6.606809 25 C 7.101038 5.371559 6.595974 4.028464 2.091107 26 C 4.702330 8.697075 12.431398 6.561030 7.739789 27 C 4.972725 8.035826 11.077412 4.907443 6.669019 28 C 6.075435 9.970164 13.536623 7.480934 8.751603 29 C 6.288950 9.396994 12.299248 6.075941 7.817008 30 C 6.760022 10.287481 13.479586 7.274955 8.788668 31 C 8.189624 11.681932 14.744558 8.502942 10.026677 32 H 2.768345 2.316960 6.059567 3.303624 4.109158 33 H 3.302313 3.874603 7.430175 2.594445 2.073587 34 H 3.426734 2.292640 6.335064 3.354312 2.059988 35 H 4.375197 4.935862 6.942020 2.530223 5.197006 36 H 4.777788 3.898582 5.454457 3.106206 5.180178 37 H 3.805496 4.584553 7.067696 3.846046 5.941345 38 H 5.231072 4.596654 6.384623 0.976351 2.453996 39 H 6.480283 4.487371 4.492150 2.334601 3.854110 40 H 6.918757 2.572204 2.608139 5.835071 5.204719 41 H 8.358689 5.187642 2.592095 4.761304 5.444787 42 H 5.873635 3.460011 6.132800 4.887686 2.128966 43 H 2.451547 6.799489 11.102271 6.189606 6.712676 44 H 8.037822 6.371215 7.086713 4.624115 3.132391 45 H 4.431611 8.669618 12.663310 7.057671 7.992755 46 H 4.903117 7.418982 10.158660 3.976466 6.005800 47 H 6.773650 10.826318 14.527366 8.519931 9.660888 48 H 7.111390 9.874399 12.421817 6.227077 8.113415 6 7 8 9 10 6 N 0.000000 7 N 5.093219 0.000000 8 N 6.947737 2.248898 0.000000 9 N 7.609872 10.680583 12.642914 0.000000 10 C 3.224688 2.979998 4.502929 10.372249 0.000000 11 C 2.493755 4.459137 5.942729 10.045717 1.559517 12 C 3.568236 2.435994 3.608314 10.405383 1.545851 13 C 4.668202 3.413900 4.411644 11.817390 1.534907 14 C 3.027305 5.387652 7.030858 10.102377 2.553247 15 C 1.294893 4.904326 6.495952 8.865637 2.559134 16 C 5.508118 4.296592 4.685435 12.907898 2.568487 17 C 5.502006 3.690972 4.730431 12.220635 2.550360 18 C 1.380567 6.006304 7.749473 6.860023 4.441391 19 C 6.838263 5.214132 5.233310 14.207324 3.858552 20 C 6.834372 4.712670 5.270087 13.576146 3.841790 21 C 6.039736 2.196551 1.321868 12.233261 3.608797 22 C 2.310578 6.499934 7.949285 7.762347 4.818607 23 C 7.385862 5.360442 5.483218 14.486438 4.323989 24 C 2.459530 6.715415 8.589081 5.385711 5.549946 25 C 6.396163 1.319570 1.353749 11.705404 4.131711 26 C 3.743328 7.901441 9.662836 4.826437 6.836966 27 C 2.835620 6.502111 8.557041 4.827242 5.604648 28 C 4.877914 8.754134 10.581066 3.505928 7.933828 29 C 4.218914 7.509886 9.577969 3.506099 6.895713 30 C 5.071038 8.581765 10.544871 2.591169 7.962267 31 C 6.470540 9.713682 11.681273 1.157571 9.283568 32 H 3.325162 4.971258 6.098599 10.933562 2.140047 33 H 2.951537 2.743600 4.155594 9.429208 2.160037 34 H 4.047380 3.307180 3.916462 11.086020 2.190177 35 H 2.800500 5.296375 7.178650 9.321603 2.831435 36 H 4.063908 5.512397 6.991777 11.066399 2.771019 37 H 3.260288 6.391630 7.987807 10.147509 3.500365 38 H 3.788413 1.936384 4.070612 9.705282 1.941836 39 H 5.285138 3.541962 4.966310 11.529385 2.717360 40 H 7.564622 6.049103 5.785924 15.040516 4.718576 41 H 7.581923 5.288360 5.856406 13.996078 4.713669 42 H 6.386378 3.225862 2.150125 12.831931 4.018098 43 H 3.353033 7.361686 8.692830 7.728328 5.838058 44 H 7.104426 2.100427 2.150102 11.873743 4.966246 45 H 4.102479 8.320164 9.925625 5.627655 7.129273 46 H 2.456158 5.747504 7.889068 5.644797 4.820580 47 H 5.842590 9.707839 11.458218 3.488538 8.913233 48 H 4.847529 7.635480 9.765560 3.488565 7.219210 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075132 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818635 4.482315 17 C 3.573397 3.637195 1.393821 3.638619 4.925895 18 C 3.677314 4.447547 5.913083 4.281667 2.220236 19 C 4.428746 4.394621 2.447022 4.838483 5.817752 20 C 4.743184 4.798095 2.435651 4.690817 6.173752 21 C 4.908800 2.534343 3.634416 6.131014 5.437114 22 C 3.915861 4.591308 6.199819 4.752890 2.436930 23 C 5.063108 5.076350 2.789100 5.180195 6.522415 24 C 4.944727 5.565201 7.049319 5.337732 3.586704 25 C 5.647761 3.482865 4.230563 6.577859 6.158294 26 C 6.169480 6.707339 8.342668 6.602229 4.727625 27 C 5.224435 5.801360 7.058315 5.391847 4.123071 28 C 7.360382 7.830121 9.444388 7.679143 5.974445 29 C 6.585157 7.066751 8.326652 6.662280 5.506885 30 C 7.541999 7.990012 9.440540 7.708089 6.303167 31 C 8.921023 9.314712 10.743317 9.019267 7.718508 32 H 1.092440 2.818188 2.632074 2.149123 2.107983 33 H 2.800630 1.090878 3.464901 4.150942 2.584242 34 H 2.763593 1.088427 2.829347 4.234780 3.124236 35 H 2.166123 4.184946 3.545950 1.089664 2.747349 36 H 2.173305 4.243529 2.706233 1.091575 3.444015 37 H 2.164022 4.701772 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781755 3.762082 39 H 3.769773 3.874665 2.128794 3.657341 4.961788 40 H 5.135174 5.076602 3.422168 5.610727 6.452108 41 H 5.629617 5.706792 3.420859 5.400957 7.035449 42 H 5.100013 2.872167 3.948727 6.410280 5.617551 43 H 4.949695 5.471040 7.202026 5.791729 3.495944 44 H 6.495764 4.466434 5.026136 7.293368 6.997886 45 H 6.352805 6.889984 8.610545 6.900639 4.854696 46 H 4.573720 5.193877 6.211224 4.641253 3.716931 47 H 8.298172 8.735675 10.428522 8.649615 6.869485 48 H 7.048101 7.491028 8.572917 6.996025 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828710 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770529 4.311563 6.817390 4.527898 4.993300 22 C 6.655313 7.304534 1.365202 8.002890 8.564825 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911166 7.809537 1.474491 9.261417 9.175915 25 C 4.891856 4.334072 7.260541 5.559524 5.060126 26 C 9.121515 9.165381 2.508653 10.484641 10.527533 27 C 8.106994 7.588395 2.483274 9.410401 8.960101 28 C 10.315357 10.158974 3.777490 11.672006 11.535148 29 C 9.426502 8.755986 3.761400 10.713405 10.118212 30 C 10.455561 9.979254 4.268881 11.779450 11.353153 31 C 11.805019 11.200677 5.702461 13.114976 12.565614 32 H 2.729754 3.852399 4.308329 3.955254 4.813368 33 H 4.129991 4.489635 3.627325 5.458383 5.741181 34 H 2.885648 4.120916 4.780954 4.156786 5.109400 35 H 4.551901 3.852924 4.097884 5.573252 5.002609 36 H 3.361473 3.016064 5.347726 4.144469 3.856216 37 H 4.532270 4.639143 4.297092 5.493846 5.581734 38 H 4.018289 2.897634 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711071 4.810474 7.082731 4.396796 5.373100 43 H 7.574993 8.343799 2.209195 8.910950 9.590539 44 H 5.775753 4.881625 7.971040 6.339218 5.513368 45 H 9.244662 9.555645 2.738131 10.608526 10.890620 46 H 7.344188 6.628531 2.670667 8.604242 7.990018 47 H 11.246486 11.188678 4.651205 12.611124 12.563064 48 H 9.763974 8.836368 4.628265 10.997782 10.167153 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064766 8.843786 0.000000 24 C 7.802359 2.535993 9.801305 0.000000 25 C 2.091251 7.685066 5.607190 7.944992 0.000000 26 C 8.860797 3.022855 11.099304 1.399540 9.080860 27 C 7.936902 3.768116 9.760566 1.398756 7.720768 28 C 9.888796 4.404175 12.203763 2.419884 9.895976 29 C 9.067322 4.948844 10.994803 2.420110 8.659540 30 C 9.985107 5.207665 12.159771 2.794542 9.706927 31 C 11.210707 6.617583 13.435056 4.228140 10.781539 32 H 4.949331 4.215001 4.827121 5.691298 6.038669 33 H 3.193501 3.840113 6.118094 4.646375 3.874323 34 H 2.645575 4.612645 5.095265 6.041810 4.138875 35 H 6.409978 4.863151 5.732609 4.903156 6.530399 36 H 6.161566 5.777408 4.325813 6.400528 6.584978 37 H 7.010145 4.625236 5.933977 5.362595 7.595332 38 H 3.695424 5.686324 5.117751 5.629181 3.157135 39 H 4.696108 7.296686 3.367186 7.442484 4.277541 40 H 5.036488 8.496851 2.160049 9.970524 6.306259 41 H 5.777078 9.441130 2.140363 9.854989 5.525624 42 H 1.080579 6.939709 5.169995 8.183517 3.150172 43 H 7.619119 1.079313 9.814892 2.940431 8.493792 44 H 3.135821 8.508925 6.193679 8.515252 1.080719 45 H 9.031110 2.725887 11.340417 2.160181 9.479162 46 H 7.315979 4.032311 8.856807 2.142823 6.987234 47 H 10.751060 5.063623 13.193131 3.402070 10.820715 48 H 9.376554 5.889395 11.147972 3.402579 8.737020 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143106 8.073157 7.520610 8.388541 33 H 5.737198 4.932209 6.831403 6.168663 7.020019 34 H 7.075891 6.484067 8.289701 7.789285 8.607737 35 H 6.228330 4.705040 7.171098 5.889961 7.028764 36 H 7.682948 6.378077 8.743798 7.617226 8.718031 37 H 6.505439 5.570939 7.606670 6.820870 7.747027 38 H 6.959851 5.265407 7.809265 6.338748 7.541564 39 H 8.828297 7.042247 9.714176 8.117327 9.400675 40 H 11.134250 10.228534 12.370573 11.558890 12.568299 41 H 11.231731 9.510607 12.167552 10.591834 11.879292 42 H 9.171242 8.481612 10.279472 9.667436 10.508156 43 H 2.911877 4.308466 4.245221 5.306978 5.283366 44 H 9.651409 8.140593 10.355429 8.957881 10.039896 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339506 3.261683 0.000000 34 H 9.971826 2.607922 1.776995 0.000000 35 H 8.275516 3.056800 4.260247 4.741856 0.000000 36 H 10.002434 2.497680 4.720028 4.531783 1.773557 37 H 9.062085 2.474145 4.856488 4.875068 1.772128 38 H 8.709893 4.038313 2.607908 3.470406 3.481986 39 H 10.552861 4.316420 4.532599 4.583820 3.554030 40 H 13.930740 4.477545 6.132900 4.634450 6.440758 41 H 13.029240 5.793659 6.596467 6.109990 5.567808 42 H 11.780100 4.913389 3.572577 2.544424 6.844840 43 H 6.622373 5.148460 4.681872 5.396939 5.917528 44 H 11.017036 6.969708 4.771449 5.191000 7.127661 45 H 4.579729 6.834852 5.941169 7.096612 6.686555 46 H 4.594104 5.578115 4.441599 5.976198 3.856621 47 H 2.673828 8.949031 7.719920 9.129470 8.186930 48 H 2.673286 8.049711 6.655204 8.309899 6.110454 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983800 4.816390 0.000000 39 H 3.172101 4.713901 2.411614 0.000000 40 H 4.945635 6.135924 6.050702 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431091 7.187101 4.525687 5.368876 4.686288 43 H 6.811411 5.584022 6.681897 8.357008 9.336765 44 H 7.267922 8.342358 3.680391 4.659985 7.120906 45 H 7.986557 6.708203 7.486700 9.330526 11.168735 46 H 5.554919 4.968806 4.350293 6.025489 9.475633 47 H 9.725724 8.515285 8.840213 10.770705 13.271306 48 H 7.866903 7.239225 6.419562 8.091037 11.901757 41 42 43 44 45 41 H 0.000000 42 H 6.245796 0.000000 43 H 10.485726 7.604734 0.000000 44 H 5.789344 4.165970 9.320092 0.000000 45 H 11.665525 9.218056 2.251055 10.132350 0.000000 46 H 8.494196 7.927892 4.779875 7.380693 4.288990 47 H 13.217107 11.093167 4.694034 11.287996 2.451715 48 H 10.537393 10.067967 6.327542 8.914969 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745637 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713928380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3211. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1348 329. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000701 -0.000003556 -0.000002586 2 9 0.000000476 -0.000002519 -0.000000527 3 9 -0.000000330 0.000001684 0.000000504 4 8 -0.000000372 0.000001630 0.000000694 5 7 0.000000147 -0.000001173 0.000003481 6 7 0.000000229 -0.000000211 -0.000001653 7 7 -0.000000358 0.000000483 0.000004256 8 7 0.000000248 -0.000000988 0.000006120 9 7 -0.000000551 0.000002530 -0.000000797 10 6 0.000000048 0.000000109 0.000000253 11 6 0.000000133 -0.000000374 -0.000001764 12 6 0.000000254 -0.000001409 0.000001601 13 6 -0.000000103 0.000000571 0.000000154 14 6 -0.000000135 0.000001170 -0.000003195 15 6 0.000000268 -0.000001273 -0.000001801 16 6 0.000000075 -0.000000880 0.000000202 17 6 -0.000000467 0.000002302 0.000000690 18 6 0.000000187 -0.000001410 -0.000002056 19 6 0.000000155 -0.000000447 0.000000057 20 6 -0.000000601 0.000002684 0.000000813 21 6 0.000000330 -0.000002024 0.000004677 22 6 0.000000737 -0.000003231 -0.000002338 23 6 -0.000000238 0.000001350 0.000000257 24 6 0.000000193 -0.000000595 -0.000001713 25 6 -0.000000300 0.000000435 0.000006085 26 6 0.000000316 -0.000001588 -0.000002123 27 6 -0.000000246 0.000001194 -0.000001052 28 6 0.000000156 -0.000000832 -0.000001679 29 6 -0.000000481 0.000002017 -0.000000933 30 6 -0.000000259 0.000001036 -0.000001275 31 6 -0.000000050 0.000001895 -0.000001134 32 1 0.000000337 -0.000001486 -0.000002254 33 1 0.000000281 -0.000001616 0.000001663 34 1 0.000000485 -0.000002801 0.000001189 35 1 -0.000000375 0.000002319 -0.000002764 36 1 -0.000000284 0.000001790 -0.000003123 37 1 -0.000000058 0.000000801 -0.000004575 38 1 -0.000000403 0.000001832 0.000002113 39 1 -0.000000656 0.000003350 0.000000968 40 1 0.000000286 -0.000001549 -0.000000281 41 1 -0.000000812 0.000004075 0.000001106 42 1 0.000000527 -0.000003317 0.000004295 43 1 0.000000909 -0.000004326 -0.000002599 44 1 -0.000000432 0.000001433 0.000007045 45 1 0.000000636 -0.000002964 -0.000002617 46 1 -0.000000351 0.000001974 -0.000000794 47 1 0.000000383 -0.000001536 -0.000002192 48 1 -0.000000636 0.000003441 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000065 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= -3.18D-12 DEPred=-4.15D-12 R= 7.66D-01 Trust test= 7.66D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00063 0.00276 0.00334 0.00391 0.00537 Eigenvalues --- 0.00647 0.01017 0.01309 0.01533 0.01581 Eigenvalues --- 0.01843 0.01877 0.01995 0.02112 0.02126 Eigenvalues --- 0.02172 0.02179 0.02200 0.02215 0.02219 Eigenvalues --- 0.02231 0.02237 0.02246 0.02252 0.02269 Eigenvalues --- 0.02283 0.02304 0.02314 0.02334 0.02510 Eigenvalues --- 0.02532 0.02801 0.02957 0.03907 0.04710 Eigenvalues --- 0.04970 0.04987 0.05517 0.05584 0.05685 Eigenvalues --- 0.05759 0.05888 0.06710 0.06789 0.07220 Eigenvalues --- 0.07851 0.08232 0.08571 0.09400 0.12555 Eigenvalues --- 0.14876 0.14888 0.15652 0.15958 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16038 0.16086 0.16104 0.16629 0.17142 Eigenvalues --- 0.18171 0.19144 0.20471 0.21970 0.22368 Eigenvalues --- 0.22779 0.23058 0.23509 0.23945 0.24199 Eigenvalues --- 0.24257 0.24659 0.24850 0.24865 0.25020 Eigenvalues --- 0.25062 0.25808 0.26088 0.26585 0.27589 Eigenvalues --- 0.28404 0.28818 0.29506 0.30967 0.32020 Eigenvalues --- 0.32197 0.32524 0.34124 0.34570 0.34694 Eigenvalues --- 0.34792 0.34820 0.35013 0.35158 0.35293 Eigenvalues --- 0.35516 0.35544 0.35552 0.35629 0.35700 Eigenvalues --- 0.35721 0.35759 0.35789 0.36022 0.36213 Eigenvalues --- 0.36522 0.40558 0.42243 0.42677 0.42858 Eigenvalues --- 0.43376 0.44417 0.45530 0.46168 0.46709 Eigenvalues --- 0.47057 0.47129 0.47705 0.47921 0.48136 Eigenvalues --- 0.48818 0.49573 0.49642 0.51065 0.52419 Eigenvalues --- 0.53029 0.54382 0.55467 0.56567 0.61571 Eigenvalues --- 0.64731 0.66706 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.87677616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.34997609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60890 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85019 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03960 R40 2.64475 -0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89866 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 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2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25029 A60 2.06832 -0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13180 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12173 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10074 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.130242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749998 -1.737043 2.564718 2 9 0 -3.544776 -1.107398 1.738437 3 9 0 -7.011336 -1.099625 -1.401447 4 8 0 -0.866048 0.263534 -1.274675 5 7 0 -2.120284 2.042322 0.700385 6 7 0 1.542532 -1.025595 0.240051 7 7 0 -1.828700 2.733641 -0.426266 8 7 0 -3.467627 3.764063 0.718153 9 7 0 8.636067 0.981059 -1.648138 10 6 0 -1.556171 -0.220541 -0.145398 11 6 0 -0.890698 -1.571295 0.260436 12 6 0 -1.423969 0.804097 1.004512 13 6 0 -3.034904 -0.459596 -0.480267 14 6 0 -0.808287 -2.532518 -0.929300 15 6 0 0.475834 -1.395604 0.874084 16 6 0 -3.959172 -0.888804 0.467899 17 6 0 -3.520966 -0.258205 -1.770974 18 6 0 2.648814 -0.981790 1.064787 19 6 0 -5.295033 -1.111737 0.193861 20 6 0 -4.854968 -0.468446 -2.098812 21 6 0 -3.099391 2.671280 1.364345 22 6 0 2.405613 -1.334646 2.360982 23 6 0 -5.718571 -0.891576 -1.105097 24 6 0 3.945446 -0.568353 0.497391 25 6 0 -2.664485 3.753315 -0.371565 26 6 0 5.124994 -0.623884 1.248587 27 6 0 4.006382 -0.107870 -0.821987 28 6 0 6.332179 -0.226032 0.702725 29 6 0 5.208973 0.291611 -1.379015 30 6 0 6.379069 0.234940 -0.616912 31 6 0 7.627788 0.647565 -1.187567 32 1 0 -1.534381 -2.011856 1.025291 33 1 0 -0.367368 1.031239 1.152889 34 1 0 -1.840871 0.414351 1.931316 35 1 0 -0.152126 -2.126549 -1.698722 36 1 0 -1.796686 -2.698702 -1.361722 37 1 0 -0.410295 -3.496074 -0.604105 38 1 0 -1.061930 1.216741 -1.353978 39 1 0 -2.822825 0.065104 -2.532457 40 1 0 -5.975415 -1.444204 0.967207 41 1 0 -5.224021 -0.310087 -3.104708 42 1 0 -3.501629 2.306706 2.298659 43 1 0 3.091876 -1.375254 3.193033 44 1 0 -2.689650 4.510808 -1.141971 45 1 0 5.107680 -0.986948 2.269502 46 1 0 3.094672 -0.066401 -1.404165 47 1 0 7.240129 -0.273487 1.292501 48 1 0 5.246132 0.648567 -2.401724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418628 0.000000 3 F 8.739282 4.677175 0.000000 4 O 4.621131 4.258390 6.295938 0.000000 5 N 5.098809 3.609358 6.181579 2.939057 0.000000 6 N 2.557019 5.304014 8.710261 3.123701 4.800026 7 N 5.965122 4.731219 6.519557 2.783510 1.353619 8 N 7.173585 4.977756 6.380129 4.795131 2.186330 9 N 9.344856 12.814191 15.787062 9.536483 11.060784 10 C 3.868193 2.879219 5.666504 1.409208 2.480751 11 C 2.833561 3.073080 6.359759 2.392441 3.842352 12 C 3.690225 2.947928 6.374281 2.407941 1.452773 13 C 5.022876 2.366910 4.131612 2.420318 2.913771 14 C 3.907581 4.078745 6.383879 2.817895 5.030544 15 C 1.746421 4.122557 7.830923 3.028292 4.311535 16 C 5.224216 1.354168 3.585332 3.732542 3.468005 17 C 6.263091 3.610770 3.609324 2.750839 3.655399 18 C 2.534897 6.231384 9.970691 4.402064 5.658829 19 C 6.523371 2.334337 2.343256 4.864554 4.503741 20 C 7.400910 4.104794 2.352579 4.138415 4.649511 21 C 5.974278 3.823182 6.096937 4.213015 1.339807 22 C 1.715953 5.987181 10.143472 5.145478 5.886021 23 C 7.484967 3.585755 1.342516 4.990994 4.981484 24 C 3.981277 7.611451 11.132785 5.194490 6.606808 25 C 7.101020 5.371550 6.595969 4.028468 2.091107 26 C 4.702331 8.697049 12.431392 6.561017 7.739718 27 C 4.972727 8.035846 11.077430 4.907488 6.669106 28 C 6.075436 9.970143 13.536621 7.480926 8.751547 29 C 6.288952 9.397013 12.299267 6.075981 7.817090 30 C 6.760025 10.287480 13.479596 7.274970 8.788681 31 C 8.189627 11.681934 14.744570 8.502958 10.026695 32 H 2.768346 2.316962 6.059559 3.303622 4.109161 33 H 3.302295 3.874604 7.430176 2.594440 2.073587 34 H 3.426703 2.292644 6.335072 3.354311 2.059989 35 H 4.375209 4.935869 6.942024 2.530217 5.197003 36 H 4.777793 3.898596 5.454466 3.106204 5.180184 37 H 3.805510 4.584566 7.067705 3.846041 5.941345 38 H 5.231070 4.596648 6.384609 0.976351 2.453997 39 H 6.480277 4.487372 4.492148 2.334602 3.854117 40 H 6.918740 2.572205 2.608139 5.835070 5.204718 41 H 8.358678 5.187641 2.592096 4.761302 5.444791 42 H 5.873586 3.460031 6.132856 4.887694 2.128965 43 H 2.451544 6.799467 11.102257 6.189605 6.712655 44 H 8.037808 6.371203 7.086696 4.624118 3.132391 45 H 4.431613 8.669576 12.663298 7.057643 7.992627 46 H 4.903118 7.419022 10.158688 3.976547 6.005965 47 H 6.773651 10.826285 14.527357 8.519911 9.660793 48 H 7.111393 9.874432 12.421845 6.227136 8.113551 6 7 8 9 10 6 N 0.000000 7 N 5.093235 0.000000 8 N 6.947740 2.248898 0.000000 9 N 7.609872 10.680630 12.642937 0.000000 10 C 3.224693 2.979992 4.502939 10.372261 0.000000 11 C 2.493755 4.459135 5.942736 10.045717 1.559516 12 C 3.568235 2.435995 3.608315 10.405393 1.545851 13 C 4.668205 3.413884 4.411661 11.817402 1.534906 14 C 3.027301 5.387645 7.030869 10.102365 2.553247 15 C 1.294894 4.904330 6.495949 8.865638 2.559133 16 C 5.508119 4.296574 4.685447 12.907907 2.568486 17 C 5.502010 3.690955 4.730458 12.220651 2.550359 18 C 1.380568 6.006313 7.749459 6.860025 4.441390 19 C 6.838264 5.214111 5.233328 14.207333 3.858551 20 C 6.834376 4.712650 5.270118 13.576163 3.841789 21 C 6.039733 2.196550 1.321868 12.233270 3.608807 22 C 2.310578 6.499932 7.949255 7.762351 4.818599 23 C 7.385865 5.360420 5.483244 14.486452 4.323989 24 C 2.459530 6.715435 8.589075 5.385713 5.549949 25 C 6.396174 1.319570 1.353750 11.705448 4.131713 26 C 3.743334 7.901390 9.662741 4.826437 6.836947 27 C 2.835613 6.502227 8.557143 4.827243 5.604682 28 C 4.877918 8.754098 10.580987 3.505927 7.933815 29 C 4.218908 7.509998 9.578069 3.506101 6.895743 30 C 5.071038 8.581802 10.544882 2.591170 7.962275 31 C 6.470540 9.713725 11.681291 1.157572 9.283578 32 H 3.325162 4.971256 6.098607 10.933562 2.140046 33 H 2.951535 2.743609 4.155589 9.429216 2.160036 34 H 4.047374 3.307181 3.916461 11.086021 2.190179 35 H 2.800501 5.296366 7.178658 9.321595 2.831434 36 H 4.063907 5.512391 6.991799 11.066391 2.771023 37 H 3.260276 6.391623 7.987817 10.147482 3.500365 38 H 3.788432 1.936381 4.070621 9.705319 1.941834 39 H 5.285146 3.541951 4.966340 11.529406 2.717362 40 H 7.564623 6.049083 5.785937 15.040523 4.718576 41 H 7.581927 5.288341 5.856440 13.996096 4.713668 42 H 6.386364 3.225860 2.150126 12.831921 4.018109 43 H 3.353033 7.361685 8.692795 7.728337 5.838050 44 H 7.104443 2.100426 2.150102 11.873803 4.966246 45 H 4.102493 8.320055 9.925456 5.627652 7.129238 46 H 2.456142 5.747705 7.889262 5.644799 4.820642 47 H 5.842596 9.707762 11.458086 3.488536 8.913207 48 H 4.847519 7.635654 9.765733 3.488568 7.219258 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526289 2.529150 0.000000 14 C 1.531735 3.905341 3.075136 0.000000 15 C 1.508258 2.909458 3.877585 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573393 3.637197 1.393821 3.638618 4.925893 18 C 3.677314 4.447537 5.913081 4.281669 2.220236 19 C 4.428746 4.394623 2.447023 4.838491 5.817748 20 C 4.743180 4.798097 2.435651 4.690818 6.173749 21 C 4.908807 2.534343 3.634437 6.131026 5.437108 22 C 3.915860 4.591288 6.199809 4.752894 2.436929 23 C 5.063107 5.076353 2.789101 5.180201 6.522412 24 C 4.944727 5.565196 7.049322 5.337731 3.586704 25 C 5.647763 3.482866 4.230561 6.577860 6.158296 26 C 6.169488 6.707281 8.342654 6.602265 4.727630 27 C 5.224428 5.801422 7.058342 5.391797 4.123067 28 C 7.360388 7.830075 9.444378 7.679170 5.974449 29 C 6.585150 7.066807 8.326678 6.662234 5.506882 30 C 7.541999 7.990017 9.440548 7.708080 6.303168 31 C 8.921023 9.314720 10.743327 9.019256 7.718509 32 H 1.092440 2.818193 2.632069 2.149122 2.107983 33 H 2.800631 1.090878 3.464901 4.150938 2.584239 34 H 2.763595 1.088427 2.829352 4.234783 3.124227 35 H 2.166124 4.184942 3.545952 1.089664 2.747352 36 H 2.173305 4.243533 2.706241 1.091575 3.444015 37 H 2.164022 4.701771 4.015484 1.092057 2.717028 38 H 3.226267 2.421533 2.732417 3.781749 3.762090 39 H 3.769770 3.874669 2.128796 3.657337 4.961789 40 H 5.135175 5.076604 3.422168 5.610737 6.452104 41 H 5.629612 5.706794 3.420859 5.400955 7.035445 42 H 5.100020 2.872162 3.948757 6.410296 5.617537 43 H 4.949693 5.471019 7.202014 5.791732 3.495942 44 H 6.495764 4.466436 5.026128 7.293367 6.997890 45 H 6.352823 6.889883 8.610518 6.900710 4.854708 46 H 4.573705 5.193997 6.211272 4.641155 3.716922 47 H 8.298182 8.735601 10.428502 8.649661 6.869491 48 H 7.048090 7.491120 8.572956 6.995951 6.137206 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750846 1.389691 8.159572 2.421534 0.000000 21 C 3.770549 4.311592 6.817369 4.527924 4.993334 22 C 6.655300 7.304527 1.365201 8.002877 8.564817 23 C 2.360044 2.382020 8.644632 1.383888 1.382866 24 C 7.911166 7.809544 1.474491 9.261417 9.175921 25 C 4.891849 4.334074 7.260542 5.559517 5.060125 26 C 9.121498 9.165374 2.508655 10.484627 10.527529 27 C 8.107016 7.588421 2.483273 9.410421 8.960123 28 C 10.315344 10.158971 3.777491 11.671996 11.535148 29 C 9.426523 8.756012 3.761400 10.713424 10.118235 30 C 10.455565 9.979266 4.268882 11.779455 11.353165 31 C 11.805025 11.200691 5.702462 13.114983 12.565629 32 H 2.729752 3.852390 4.308330 3.955249 4.813359 33 H 4.129992 4.489634 3.627314 5.458385 5.741181 34 H 2.885654 4.120922 4.780936 4.156793 5.109407 35 H 4.551907 3.852923 4.097892 5.573258 5.002609 36 H 3.361486 3.016066 5.347728 4.144482 3.856219 37 H 4.532281 4.639143 4.297089 5.493858 5.581737 38 H 4.018279 2.897621 4.945056 5.073143 4.216843 39 H 3.347143 1.082491 6.631364 3.863881 2.145304 40 H 2.150119 3.863748 8.637168 1.082366 3.407047 41 H 3.833834 2.163779 8.934059 3.395327 1.083100 42 H 3.711106 4.810514 7.082696 4.396842 5.373150 43 H 7.574976 8.343791 2.209196 8.910933 9.590529 44 H 5.775741 4.881620 7.971048 6.339202 5.513358 45 H 9.244632 9.555629 2.738136 10.608502 10.890609 46 H 7.344228 6.628575 2.670665 8.604276 7.990053 47 H 11.246463 11.188667 4.651207 12.611105 12.563056 48 H 9.764009 8.836407 4.628264 10.997813 10.167187 21 22 23 24 25 21 C 0.000000 22 C 6.880828 0.000000 23 C 5.064799 8.843776 0.000000 24 C 7.802343 2.535993 9.801309 0.000000 25 C 2.091250 7.685054 5.607185 7.945004 0.000000 26 C 8.860701 3.022853 11.099296 1.399540 9.080790 27 C 7.936985 3.768121 9.760586 1.398755 7.720887 28 C 9.888715 4.404176 12.203759 2.419885 9.895922 29 C 9.067401 4.948850 10.994824 2.420111 8.659658 30 C 9.985106 5.207669 12.159780 2.794544 9.706958 31 C 11.210711 6.617588 13.435067 4.228141 10.781578 32 H 4.949341 4.215001 4.827114 5.691298 6.038671 33 H 3.193493 3.840094 6.118095 4.646368 3.874326 34 H 2.645573 4.612616 5.095273 6.041796 4.138875 35 H 6.409985 4.863160 5.732613 4.903160 6.530398 36 H 6.161589 5.777411 4.325822 6.400528 6.584983 37 H 7.010156 4.625240 5.933986 5.362586 7.595333 38 H 3.695431 5.686330 5.117738 5.629204 3.157139 39 H 4.696138 7.296685 3.367185 7.442496 4.277550 40 H 5.036511 8.496837 2.160048 9.970523 6.306249 41 H 5.777114 9.441123 2.140363 9.854996 5.525626 42 H 1.080579 6.939656 5.170047 8.183486 3.150172 43 H 7.619077 1.079312 9.814878 2.940434 8.493779 44 H 3.135821 8.508919 6.193664 8.515273 1.080719 45 H 9.030945 2.725882 11.340402 2.160183 9.479024 46 H 7.316144 4.032317 8.856839 2.142822 6.987445 47 H 10.750930 5.063621 13.193120 3.402071 10.820612 48 H 9.376695 5.889402 11.148004 3.402580 8.737211 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383310 2.783531 0.000000 29 C 2.783788 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806144 6.143097 8.073164 7.520602 8.388540 33 H 5.737127 4.932281 6.831348 6.168725 7.020022 34 H 7.075826 6.484115 8.289648 7.789329 8.607733 35 H 6.228373 4.704988 7.171131 5.889914 7.028759 36 H 7.682983 6.378034 8.743825 7.617185 8.718025 37 H 6.505488 5.570856 7.606704 6.820792 7.747006 38 H 6.959833 5.265491 7.809256 6.338826 7.541596 39 H 8.828297 7.042279 9.714179 8.117359 9.400692 40 H 11.134235 10.228552 12.370561 11.558907 12.568303 41 H 11.231730 9.510628 12.167555 10.591856 11.879305 42 H 9.171130 8.481676 10.279375 9.667495 10.508138 43 H 2.911871 4.308476 4.245222 5.306991 5.283374 44 H 9.651346 8.140726 10.355383 8.958016 10.039940 45 H 1.083690 3.397491 2.129127 3.867383 3.382430 46 H 3.386751 1.082527 3.865995 2.144545 3.390846 47 H 2.144412 3.867248 1.083725 3.403223 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339512 3.261691 0.000000 34 H 9.971826 2.607930 1.776994 0.000000 35 H 8.275508 3.056800 4.260239 4.741856 0.000000 36 H 10.002426 2.497677 4.720029 4.531792 1.773557 37 H 9.062061 2.474146 4.856484 4.875072 1.772128 38 H 8.709928 4.038312 2.607913 3.470408 3.481979 39 H 10.552881 4.316413 4.532600 4.583828 3.554025 40 H 13.930745 4.477543 6.132902 4.634457 6.440766 41 H 13.029256 5.793648 6.596467 6.109996 5.567805 42 H 11.780086 4.913401 3.572561 2.544418 6.844849 43 H 6.622382 5.148458 4.681855 5.396907 5.917538 44 H 11.017088 6.969707 4.771454 5.191000 7.127658 45 H 4.579727 6.834872 5.941049 7.096504 6.686632 46 H 4.594105 5.578098 4.441741 5.976298 3.856510 47 H 2.673827 8.949042 7.719833 9.129390 8.186983 48 H 2.673287 8.049698 6.655306 8.309976 6.110374 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816384 0.000000 39 H 3.172098 4.713898 2.411604 0.000000 40 H 4.945650 6.135939 6.050691 4.946158 0.000000 41 H 4.526600 6.290905 4.766473 2.496795 4.293169 42 H 6.431121 7.187115 4.525694 5.368914 4.686332 43 H 6.811412 5.584025 6.681904 8.357007 9.336746 44 H 7.267923 8.342357 3.680394 4.659986 7.120888 45 H 7.986624 6.708307 7.486651 9.330517 11.168709 46 H 5.554835 4.968656 4.350438 6.025538 9.475665 47 H 9.725769 8.515349 8.840182 10.770701 13.271285 48 H 7.866835 7.239106 6.419676 8.091081 11.901786 41 42 43 44 45 41 H 0.000000 42 H 6.245848 0.000000 43 H 10.485718 7.604672 0.000000 44 H 5.789336 4.165970 9.320087 0.000000 45 H 11.665519 9.217874 2.251035 10.132217 0.000000 46 H 8.494227 7.928034 4.779888 7.380919 4.288990 47 H 13.217104 11.093021 4.694030 11.287898 2.451713 48 H 10.537424 10.068085 6.327557 8.915184 4.951206 46 47 48 46 H 0.000000 47 H 4.949718 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745640 0.0626619 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7711955817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000390 -0.000003805 -0.000003023 2 9 0.000000439 -0.000002498 -0.000000487 3 9 -0.000000419 0.000001667 0.000000459 4 8 -0.000000188 0.000001704 0.000000296 5 7 -0.000000249 -0.000001105 0.000004155 6 7 0.000000154 -0.000000519 -0.000001364 7 7 0.000000265 0.000000592 0.000003843 8 7 0.000000630 -0.000001569 0.000006125 9 7 -0.000000758 0.000002441 -0.000000799 10 6 0.000000170 0.000000244 0.000000472 11 6 0.000000235 -0.000000455 -0.000001556 12 6 0.000000344 -0.000001247 0.000001313 13 6 -0.000000514 0.000000473 -0.000000241 14 6 -0.000000145 0.000000872 -0.000003510 15 6 0.000000461 -0.000000881 -0.000001494 16 6 0.000000103 -0.000000932 0.000000372 17 6 -0.000000651 0.000002341 0.000000539 18 6 -0.000000125 -0.000001647 -0.000002164 19 6 0.000000113 -0.000000441 0.000000050 20 6 -0.000000718 0.000002621 0.000000911 21 6 0.000000094 -0.000002184 0.000004625 22 6 0.000000931 -0.000002895 -0.000001929 23 6 0.000000018 0.000001430 0.000000184 24 6 0.000000487 -0.000000581 -0.000001549 25 6 -0.000000635 0.000000584 0.000006277 26 6 0.000000781 -0.000001444 -0.000002210 27 6 -0.000000245 0.000001525 -0.000001852 28 6 -0.000000311 -0.000001012 -0.000001609 29 6 -0.000000348 0.000001916 -0.000000398 30 6 -0.000000113 0.000001149 -0.000001702 31 6 -0.000000228 0.000001864 -0.000000888 32 1 0.000000488 -0.000001512 -0.000002131 33 1 0.000000269 -0.000001595 0.000001640 34 1 0.000000355 -0.000002811 0.000001149 35 1 -0.000000424 0.000002380 -0.000002637 36 1 -0.000000255 0.000001846 -0.000003086 37 1 -0.000000169 0.000000825 -0.000004564 38 1 -0.000000285 0.000001973 0.000002090 39 1 -0.000000525 0.000003355 0.000001166 40 1 0.000000340 -0.000001583 -0.000000205 41 1 -0.000000896 0.000004065 0.000001058 42 1 0.000000409 -0.000003094 0.000004240 43 1 0.000001070 -0.000004288 -0.000002677 44 1 -0.000000424 0.000001445 0.000007005 45 1 0.000000620 -0.000003102 -0.000002511 46 1 -0.000000276 0.000002009 -0.000000737 47 1 0.000000455 -0.000001633 -0.000002113 48 1 -0.000000720 0.000003514 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007005 RMS 0.000001935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000143 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= 8.00D-11 DEPred=-4.13D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00074 0.00258 0.00294 0.00369 0.00536 Eigenvalues --- 0.00658 0.01019 0.01306 0.01526 0.01601 Eigenvalues --- 0.01841 0.01871 0.01994 0.02111 0.02123 Eigenvalues --- 0.02172 0.02180 0.02199 0.02213 0.02219 Eigenvalues --- 0.02229 0.02236 0.02248 0.02252 0.02269 Eigenvalues --- 0.02283 0.02304 0.02314 0.02333 0.02510 Eigenvalues --- 0.02533 0.02768 0.02965 0.03899 0.04646 Eigenvalues --- 0.04971 0.05000 0.05510 0.05587 0.05683 Eigenvalues --- 0.05770 0.05887 0.06720 0.06804 0.07226 Eigenvalues --- 0.07736 0.08213 0.08575 0.09366 0.12606 Eigenvalues --- 0.14578 0.14942 0.15628 0.15956 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16032 0.16088 0.16104 0.16648 0.17166 Eigenvalues --- 0.18078 0.19059 0.20659 0.21944 0.22339 Eigenvalues --- 0.22782 0.22999 0.23436 0.23907 0.24139 Eigenvalues --- 0.24213 0.24633 0.24843 0.24864 0.25024 Eigenvalues --- 0.25064 0.25794 0.26046 0.26619 0.27524 Eigenvalues --- 0.28406 0.28857 0.29501 0.30963 0.31849 Eigenvalues --- 0.32092 0.32543 0.34123 0.34565 0.34686 Eigenvalues --- 0.34787 0.34809 0.35015 0.35080 0.35345 Eigenvalues --- 0.35515 0.35534 0.35576 0.35623 0.35647 Eigenvalues --- 0.35711 0.35740 0.35789 0.36024 0.36208 Eigenvalues --- 0.36512 0.40460 0.42285 0.42574 0.42875 Eigenvalues --- 0.43336 0.44225 0.45178 0.46164 0.46468 Eigenvalues --- 0.46904 0.47130 0.47698 0.47959 0.48124 Eigenvalues --- 0.48834 0.49291 0.49619 0.51081 0.52484 Eigenvalues --- 0.52872 0.54365 0.55340 0.56571 0.61582 Eigenvalues --- 0.64723 0.66375 1.30192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.25642539D-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: 0.39699 0.60301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60890 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85019 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-7.159985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750001 -1.737085 2.564718 2 9 0 -3.544771 -1.107379 1.738452 3 9 0 -7.011350 -1.099615 -1.401409 4 8 0 -0.866049 0.263494 -1.274696 5 7 0 -2.120258 2.042323 0.700345 6 7 0 1.542524 -1.025600 0.240059 7 7 0 -1.828662 2.733624 -0.426314 8 7 0 -3.467573 3.764085 0.718091 9 7 0 8.636038 0.981147 -1.648110 10 6 0 -1.556169 -0.220559 -0.145407 11 6 0 -0.890704 -1.571311 0.260446 12 6 0 -1.423956 0.804095 1.004489 13 6 0 -3.034908 -0.459608 -0.480264 14 6 0 -0.808299 -2.532550 -0.929278 15 6 0 0.475830 -1.395620 0.874092 16 6 0 -3.959173 -0.888798 0.467915 17 6 0 -3.520976 -0.258227 -1.770969 18 6 0 2.648809 -0.981805 1.064791 19 6 0 -5.295037 -1.111722 0.193888 20 6 0 -4.854982 -0.468462 -2.098796 21 6 0 -3.099356 2.671305 1.364297 22 6 0 2.405615 -1.334678 2.360983 23 6 0 -5.718581 -0.891573 -1.105070 24 6 0 3.945437 -0.568352 0.497397 25 6 0 -2.664432 3.753312 -0.371627 26 6 0 5.125001 -0.623975 1.248560 27 6 0 4.006351 -0.107758 -0.821944 28 6 0 6.332182 -0.226102 0.702705 29 6 0 5.208938 0.291744 -1.378965 30 6 0 6.379051 0.234984 -0.616894 31 6 0 7.627764 0.647632 -1.187542 32 1 0 -1.534388 -2.011858 1.025308 33 1 0 -0.367353 1.031228 1.152864 34 1 0 -1.840864 0.414364 1.931296 35 1 0 -0.152126 -2.126599 -1.698698 36 1 0 -1.796697 -2.698722 -1.361705 37 1 0 -0.410326 -3.496108 -0.604068 38 1 0 -1.061914 1.216704 -1.354005 39 1 0 -2.822836 0.065067 -2.532459 40 1 0 -5.975417 -1.444175 0.967241 41 1 0 -5.224042 -0.310111 -3.104692 42 1 0 -3.501600 2.306751 2.298615 43 1 0 3.091883 -1.375290 3.193030 44 1 0 -2.689584 4.510795 -1.142042 45 1 0 5.107703 -0.987134 2.269442 46 1 0 3.094629 -0.066221 -1.404097 47 1 0 7.240145 -0.273629 1.292454 48 1 0 5.246081 0.648789 -2.401645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418633 0.000000 3 F 8.739285 4.677174 0.000000 4 O 4.621151 4.258393 6.295939 0.000000 5 N 5.098843 3.609367 6.181580 2.939057 0.000000 6 N 2.557018 5.304003 8.710262 3.123696 4.799999 7 N 5.965150 4.731232 6.519570 2.783508 1.353620 8 N 7.173621 4.977777 6.380142 4.795129 2.186329 9 N 9.344853 12.814166 15.787058 9.536463 11.060707 10 C 3.868210 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359762 2.392442 3.842352 12 C 3.690258 2.947930 6.374278 2.407943 1.452773 13 C 5.022888 2.366911 4.131611 2.420320 2.913774 14 C 3.907566 4.078746 6.383890 2.817892 5.030544 15 C 1.746420 4.122552 7.830926 3.028299 4.311533 16 C 5.224222 1.354168 3.585332 3.732544 3.468011 17 C 6.263102 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231374 9.970692 4.402067 5.658814 19 C 6.523374 2.334337 2.343256 4.864555 4.503746 20 C 7.400919 4.104795 2.352578 4.138416 4.649511 21 C 5.974316 3.823197 6.096939 4.213014 1.339807 22 C 1.715954 5.987179 10.143475 5.145493 5.886033 23 C 7.484971 3.585756 1.342516 4.990994 4.981486 24 C 3.981276 7.611438 11.132784 5.194485 6.606774 25 C 7.101051 5.371568 6.595987 4.028466 2.091107 26 C 4.702330 8.697047 12.431396 6.561029 7.739733 27 C 4.972726 8.035815 11.077423 4.907453 6.668999 28 C 6.075434 9.970137 13.536623 7.480932 8.751542 29 C 6.288950 9.396981 12.299261 6.075947 7.816979 30 C 6.760023 10.287460 13.479594 7.274956 8.788620 31 C 8.189625 11.681911 14.744568 8.502942 10.026625 32 H 2.768342 2.316959 6.059559 3.303623 4.109164 33 H 3.302328 3.874602 7.430175 2.594448 2.073587 34 H 3.426738 2.292639 6.335060 3.354312 2.059989 35 H 4.375188 4.935874 6.942048 2.530219 5.197005 36 H 4.777784 3.898603 5.454477 3.106188 5.180179 37 H 3.805487 4.584558 7.067705 3.846042 5.941345 38 H 5.231089 4.596655 6.384620 0.976351 2.453995 39 H 6.480288 4.487371 4.492150 2.334600 3.854112 40 H 6.918741 2.572204 2.608138 5.835071 5.204724 41 H 8.358687 5.187642 2.592095 4.761304 5.444789 42 H 5.873630 3.460048 6.132850 4.887697 2.128966 43 H 2.451547 6.799467 11.102261 6.189622 6.712673 44 H 8.037837 6.371222 7.086722 4.624115 3.132391 45 H 4.431611 8.669586 12.663303 7.057669 7.992690 46 H 4.903117 7.418980 10.158677 3.976484 6.005804 47 H 6.773649 10.826287 14.527363 8.519927 9.660817 48 H 7.111391 9.874391 12.421836 6.227086 8.113398 6 7 8 9 10 6 N 0.000000 7 N 5.093203 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609872 10.680538 12.642826 0.000000 10 C 3.224683 2.979993 4.502941 10.372238 0.000000 11 C 2.493755 4.459134 5.942739 10.045718 1.559517 12 C 3.568213 2.435994 3.608315 10.405341 1.545850 13 C 4.668201 3.413894 4.411670 11.817386 1.534908 14 C 3.027312 5.387644 7.030873 10.102391 2.553246 15 C 1.294894 4.904325 6.495947 8.865637 2.559135 16 C 5.508112 4.296588 4.685464 12.907889 2.568488 17 C 5.502012 3.690962 4.730462 12.220644 2.550360 18 C 1.380567 6.006293 7.749439 6.860024 4.441387 19 C 6.838260 5.214125 5.233346 14.207319 3.858552 20 C 6.834379 4.712660 5.270124 13.576160 3.841790 21 C 6.039707 2.196551 1.321868 12.233180 3.608809 22 C 2.310578 6.499939 7.949265 7.762348 4.818609 23 C 7.385864 5.360433 5.483257 14.486444 4.323990 24 C 2.459530 6.715393 8.589029 5.385711 5.549940 25 C 6.396143 1.319570 1.353749 11.705337 4.131715 26 C 3.743330 7.901399 9.662753 4.826437 6.836953 27 C 2.835618 6.502103 8.557010 4.827242 5.604647 28 C 4.877916 8.754086 10.580975 3.505928 7.933815 29 C 4.218912 7.509868 9.577924 3.506099 6.895708 30 C 5.071038 8.581728 10.544796 2.591169 7.962257 31 C 6.470540 9.713641 11.681191 1.157571 9.283557 32 H 3.325163 4.971258 6.098615 10.933563 2.140047 33 H 2.951506 2.743607 4.155586 9.429158 2.160037 34 H 4.047356 3.307181 3.916463 11.085976 2.190176 35 H 2.800503 5.296367 7.178664 9.321613 2.831438 36 H 4.063913 5.512383 6.991799 11.066410 2.771016 37 H 3.260304 6.391623 7.987820 10.147539 3.500365 38 H 3.788412 1.936378 4.070617 9.705269 1.941835 39 H 5.285147 3.541952 4.966336 11.529400 2.717360 40 H 7.564617 6.049098 5.785960 15.040508 4.718577 41 H 7.581933 5.288350 5.856443 13.996100 4.713669 42 H 6.386346 3.225862 2.150125 12.831840 4.018114 43 H 3.353033 7.361697 8.692811 7.728330 5.838061 44 H 7.104409 2.100426 2.150102 11.873679 4.966248 45 H 4.102484 8.320114 9.925529 5.627654 7.129258 46 H 2.456153 5.747519 7.889069 5.644798 4.820586 47 H 5.842592 9.707780 11.458109 3.488538 8.913216 48 H 4.847526 7.635473 9.765530 3.488565 7.219209 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075140 0.000000 15 C 1.508258 2.909457 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818648 4.482309 17 C 3.573398 3.637195 1.393821 3.638627 4.925898 18 C 3.677314 4.447527 5.913080 4.281672 2.220235 19 C 4.428747 4.394621 2.447022 4.838498 5.817747 20 C 4.743185 4.798095 2.435651 4.690829 6.173755 21 C 4.908810 2.534344 3.634442 6.131030 5.437107 22 C 3.915861 4.591301 6.199816 4.752889 2.436930 23 C 5.063110 5.076350 2.789100 5.180210 6.522414 24 C 4.944728 5.565172 7.049316 5.337742 3.586704 25 C 5.647764 3.482866 4.230573 6.577861 6.158292 26 C 6.169483 6.707295 8.342659 6.602249 4.727627 27 C 5.224433 5.801342 7.058319 5.391845 4.123070 28 C 7.360385 7.830074 9.444380 7.679163 5.974446 29 C 6.585155 7.066727 8.326655 6.662282 5.506884 30 C 7.542000 7.989974 9.440537 7.708101 6.303168 31 C 8.921024 9.314672 10.743314 9.019281 7.718509 32 H 1.092440 2.818194 2.632069 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150935 2.584234 34 H 2.763593 1.088427 2.829344 4.234781 3.124227 35 H 2.166123 4.184942 3.545966 1.089664 2.747346 36 H 2.173305 4.243528 2.706240 1.091575 3.444016 37 H 2.164022 4.701771 4.015482 1.092057 2.717035 38 H 3.226266 2.421531 2.732426 3.781748 3.762089 39 H 3.769773 3.874664 2.128794 3.657343 4.961794 40 H 5.135176 5.076603 3.422168 5.610744 6.452102 41 H 5.629618 5.706791 3.420860 5.400967 7.035453 42 H 5.100027 2.872167 3.948761 6.410304 5.617541 43 H 4.949694 5.471036 7.202023 5.791727 3.495943 44 H 6.495765 4.466434 5.026142 7.293368 6.997885 45 H 6.352811 6.889933 8.610533 6.900667 4.854699 46 H 4.573716 5.193876 6.211235 4.641237 3.716929 47 H 8.298176 8.735621 10.428511 8.649641 6.869487 48 H 7.048099 7.491012 8.572924 6.996020 6.137211 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635535 6.828715 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159576 2.421535 0.000000 21 C 3.770559 4.311591 6.817354 4.527932 4.993332 22 C 6.655302 7.304537 1.365202 8.002878 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382865 24 C 7.911157 7.809545 1.474491 9.261411 9.175923 25 C 4.891867 4.334083 7.260520 5.559537 5.060138 26 C 9.121499 9.165384 2.508654 10.484628 10.527538 27 C 8.106993 7.588409 2.483274 9.410403 8.960116 28 C 10.315342 10.158978 3.777490 11.671994 11.535154 29 C 9.426499 8.756000 3.761400 10.713406 10.118229 30 C 10.455551 9.979262 4.268881 11.779444 11.353165 31 C 11.805010 11.200686 5.702461 13.114971 12.565628 32 H 2.729749 3.852391 4.308329 3.955248 4.813361 33 H 4.129990 4.489636 3.627298 5.458383 5.741182 34 H 2.885645 4.120913 4.780929 4.156783 5.109396 35 H 4.551919 3.852945 4.097885 5.573275 5.002635 36 H 3.361493 3.016065 5.347729 4.144492 3.856225 37 H 4.532276 4.639146 4.297105 5.493854 5.581740 38 H 4.018288 2.897632 4.945046 5.073153 4.216855 39 H 3.347142 1.082491 6.631368 3.863881 2.145306 40 H 2.150119 3.863748 8.637162 1.082366 3.407048 41 H 3.833835 2.163779 8.934066 3.395327 1.083100 42 H 3.711114 4.810510 7.082687 4.396846 5.373144 43 H 7.574980 8.343802 2.209196 8.910935 9.590538 44 H 5.775761 4.881632 7.971023 6.339227 5.513377 45 H 9.244641 9.555644 2.738133 10.608508 10.890620 46 H 7.344193 6.628551 2.670666 8.604250 7.990039 47 H 11.246467 11.188679 4.651206 12.611108 12.563067 48 H 9.763976 8.836386 4.628265 10.997789 10.167175 21 22 23 24 25 21 C 0.000000 22 C 6.880842 0.000000 23 C 5.064801 8.843779 0.000000 24 C 7.802307 2.535993 9.801307 0.000000 25 C 2.091251 7.685062 5.607203 7.944957 0.000000 26 C 8.860717 3.022854 11.099300 1.399540 9.080799 27 C 7.936870 3.768118 9.760576 1.398756 7.720750 28 C 9.888709 4.404175 12.203762 2.419884 9.895907 29 C 9.067278 4.948846 10.994814 2.420110 8.659510 30 C 9.985037 5.207665 12.159776 2.794543 9.706872 31 C 11.210630 6.617584 13.435062 4.228140 10.781477 32 H 4.949348 4.215000 4.827113 5.691299 6.038676 33 H 3.193492 3.840106 6.118094 4.646337 3.874323 34 H 2.645576 4.612631 5.095261 6.041777 4.138875 35 H 6.409990 4.863146 5.732635 4.903161 6.530402 36 H 6.161590 5.777408 4.325832 6.400535 6.584980 37 H 7.010158 4.625238 5.933985 5.362617 7.595335 38 H 3.695429 5.686338 5.117749 5.629180 3.157136 39 H 4.696130 7.296695 3.367186 7.442497 4.277550 40 H 5.036522 8.496835 2.160048 9.970514 6.306271 41 H 5.777109 9.441134 2.140363 9.855003 5.525636 42 H 1.080579 6.939675 5.170044 8.183457 3.150171 43 H 7.619096 1.079313 9.814883 2.940432 8.493791 44 H 3.135821 8.508925 6.193688 8.515222 1.080719 45 H 9.031017 2.725884 11.340410 2.160182 9.479090 46 H 7.315975 4.032313 8.856822 2.142823 6.987246 47 H 10.750957 5.063621 13.193126 3.402070 10.820632 48 H 9.376524 5.889398 11.147988 3.402579 8.737004 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806139 6.143104 8.073161 7.520608 8.388542 33 H 5.737143 4.932185 6.831346 6.168631 7.019972 34 H 7.075843 6.484047 8.289651 7.789259 8.607696 35 H 6.228345 4.705034 7.171114 5.889959 7.028772 36 H 7.682966 6.378073 8.743816 7.617225 8.718040 37 H 6.505477 5.570945 7.606709 6.820881 7.747054 38 H 6.959839 5.265415 7.809250 6.338750 7.541555 39 H 8.828307 7.042267 9.714186 8.117347 9.400690 40 H 11.134233 10.228533 12.370557 11.558888 12.568290 41 H 11.231741 9.510628 12.167565 10.591857 11.879311 42 H 9.171152 8.481573 10.279375 9.667384 10.508076 43 H 2.911873 4.308469 4.245219 5.306982 5.283367 44 H 9.651352 8.140580 10.355363 8.957855 10.039845 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339457 3.261688 0.000000 34 H 9.971784 2.607929 1.776995 0.000000 35 H 8.275526 3.056800 4.260235 4.741854 0.000000 36 H 10.002444 2.497683 4.720022 4.531789 1.773557 37 H 9.062114 2.474142 4.856483 4.875069 1.772129 38 H 8.709882 4.038313 2.607912 3.470405 3.481983 39 H 10.552877 4.316413 4.532600 4.583817 3.554047 40 H 13.930731 4.477541 6.132899 4.634447 6.440780 41 H 13.029262 5.793651 6.596469 6.109986 5.567834 42 H 11.780013 4.913412 3.572563 2.544425 6.844858 43 H 6.622374 5.148458 4.681872 5.396927 5.917522 44 H 11.016977 6.969712 4.771450 5.191000 7.127661 45 H 4.579728 6.834859 5.941108 7.096556 6.686577 46 H 4.594104 5.578110 4.441594 5.976194 3.856600 47 H 2.673828 8.949036 7.719856 9.129413 8.186951 48 H 2.673286 8.049708 6.655181 8.309880 6.110446 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816386 0.000000 39 H 3.172090 4.713901 2.411611 0.000000 40 H 4.945662 6.135933 6.050700 4.946158 0.000000 41 H 4.526606 6.290911 4.766486 2.496798 4.293169 42 H 6.431127 7.187122 4.525694 5.368905 4.686339 43 H 6.811410 5.584021 6.681915 8.357018 9.336745 44 H 7.267918 8.342358 3.680390 4.659990 7.120916 45 H 7.986583 6.708253 7.486684 9.330532 11.168713 46 H 5.554902 4.968791 4.350316 6.025514 9.475639 47 H 9.725748 8.515332 8.840194 10.770713 13.271286 48 H 7.866894 7.239226 6.419569 8.091060 11.901760 41 42 43 44 45 41 H 0.000000 42 H 6.245838 0.000000 43 H 10.485729 7.604698 0.000000 44 H 5.789353 4.165970 9.320097 0.000000 45 H 11.665532 9.217951 2.251046 10.132282 0.000000 46 H 8.494221 7.927882 4.779879 7.380709 4.288990 47 H 13.217118 11.093053 4.694030 11.287915 2.451715 48 H 10.537421 10.067929 6.327546 8.914958 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714916529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2614. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2361 2255. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000762 -0.000003508 -0.000002387 2 9 0.000000521 -0.000002544 -0.000000417 3 9 -0.000000386 0.000001670 0.000000446 4 8 -0.000000313 0.000001737 0.000000717 5 7 0.000000119 -0.000000920 0.000003500 6 7 -0.000000083 -0.000000401 -0.000001679 7 7 -0.000000240 0.000000532 0.000004524 8 7 -0.000000033 -0.000001218 0.000006250 9 7 -0.000000452 0.000002488 -0.000000840 10 6 -0.000000066 0.000000080 0.000000256 11 6 0.000000179 -0.000000452 -0.000001882 12 6 0.000000234 -0.000001511 0.000001601 13 6 -0.000000079 0.000000498 0.000000412 14 6 -0.000000210 0.000001303 -0.000003079 15 6 0.000000324 -0.000001146 -0.000002061 16 6 0.000000283 -0.000000745 -0.000000172 17 6 -0.000000471 0.000002292 0.000000671 18 6 0.000000487 -0.000001367 -0.000001849 19 6 -0.000000086 -0.000000480 -0.000000131 20 6 -0.000000512 0.000002710 0.000000732 21 6 0.000000278 -0.000002044 0.000004599 22 6 0.000000624 -0.000003203 -0.000002411 23 6 -0.000000190 0.000001277 0.000000612 24 6 0.000000101 -0.000000600 -0.000001725 25 6 -0.000000045 0.000000390 0.000005865 26 6 0.000000364 -0.000001570 -0.000002134 27 6 -0.000000187 0.000001234 -0.000001059 28 6 0.000000214 -0.000000752 -0.000002088 29 6 -0.000000281 0.000002056 -0.000000820 30 6 -0.000000132 0.000000989 -0.000001195 31 6 -0.000000461 0.000001858 -0.000000971 32 1 0.000000329 -0.000001526 -0.000002209 33 1 0.000000275 -0.000001640 0.000001620 34 1 0.000000511 -0.000002701 0.000001196 35 1 -0.000000392 0.000002284 -0.000002767 36 1 -0.000000292 0.000001777 -0.000003125 37 1 -0.000000027 0.000000767 -0.000004597 38 1 -0.000000400 0.000001785 0.000002043 39 1 -0.000000699 0.000003380 0.000000951 40 1 0.000000341 -0.000001551 -0.000000259 41 1 -0.000000800 0.000004080 0.000001087 42 1 0.000000547 -0.000003306 0.000004223 43 1 0.000000897 -0.000004336 -0.000002580 44 1 -0.000000477 0.000001485 0.000007056 45 1 0.000000642 -0.000003002 -0.000002560 46 1 -0.000000386 0.000002006 -0.000000820 47 1 0.000000332 -0.000001584 -0.000002173 48 1 -0.000000665 0.000003426 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007056 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000038 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -7.46D-11 DEPred=-7.16D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00073 0.00252 0.00280 0.00361 0.00540 Eigenvalues --- 0.00655 0.01018 0.01303 0.01529 0.01593 Eigenvalues --- 0.01842 0.01871 0.01990 0.02112 0.02124 Eigenvalues --- 0.02172 0.02179 0.02200 0.02213 0.02219 Eigenvalues --- 0.02230 0.02236 0.02252 0.02253 0.02269 Eigenvalues --- 0.02282 0.02304 0.02314 0.02334 0.02510 Eigenvalues --- 0.02533 0.02754 0.02963 0.03906 0.04672 Eigenvalues --- 0.04969 0.05023 0.05520 0.05587 0.05684 Eigenvalues --- 0.05762 0.05895 0.06717 0.06812 0.07228 Eigenvalues --- 0.07820 0.08248 0.08458 0.09396 0.12637 Eigenvalues --- 0.14928 0.15128 0.15672 0.15964 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16041 0.16087 0.16104 0.16642 0.17211 Eigenvalues --- 0.18151 0.19201 0.20483 0.21975 0.22354 Eigenvalues --- 0.22793 0.23118 0.23482 0.23955 0.24200 Eigenvalues --- 0.24219 0.24671 0.24843 0.24855 0.25025 Eigenvalues --- 0.25095 0.25807 0.26058 0.26647 0.27607 Eigenvalues --- 0.28475 0.28976 0.29500 0.30946 0.31980 Eigenvalues --- 0.32201 0.32582 0.34042 0.34571 0.34696 Eigenvalues --- 0.34785 0.34802 0.34991 0.35164 0.35340 Eigenvalues --- 0.35516 0.35542 0.35568 0.35627 0.35705 Eigenvalues --- 0.35715 0.35764 0.35805 0.36019 0.36208 Eigenvalues --- 0.36466 0.40644 0.42336 0.42756 0.42866 Eigenvalues --- 0.43383 0.44524 0.45669 0.46159 0.46600 Eigenvalues --- 0.47009 0.47132 0.47697 0.47973 0.48132 Eigenvalues --- 0.48828 0.49631 0.49705 0.51084 0.52496 Eigenvalues --- 0.53072 0.54292 0.55607 0.56572 0.61487 Eigenvalues --- 0.64827 0.66505 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.41449955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00043 -0.00043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 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D78 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 -0.00000 0.00000 0.00000 0.00000 -3.13402 D87 3.13863 0.00000 -0.00000 0.00000 0.00000 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D89 -3.03549 0.00000 0.00000 0.00001 0.00001 -3.03548 D90 0.10670 0.00000 0.00000 0.00001 0.00001 0.10671 D91 0.11090 0.00000 0.00000 0.00001 0.00001 0.11091 D92 -3.03009 -0.00000 0.00000 0.00001 0.00001 -3.03008 D93 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 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0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D120 -0.00270 0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000026 0.000004 NO Predicted change in Energy=-1.005077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737046 2.564733 2 9 0 -3.544781 -1.107385 1.738445 3 9 0 -7.011334 -1.099629 -1.401446 4 8 0 -0.866041 0.263516 -1.274674 5 7 0 -2.120280 2.042327 0.700364 6 7 0 1.542530 -1.025594 0.240064 7 7 0 -1.828671 2.733641 -0.426284 8 7 0 -3.467628 3.764062 0.718092 9 7 0 8.636051 0.981094 -1.648141 10 6 0 -1.556169 -0.220546 -0.145393 11 6 0 -0.890699 -1.571297 0.260459 12 6 0 -1.423971 0.804103 1.004508 13 6 0 -3.034903 -0.459602 -0.480264 14 6 0 -0.808294 -2.532536 -0.929265 15 6 0 0.475835 -1.395602 0.874102 16 6 0 -3.959173 -0.888801 0.467905 17 6 0 -3.520962 -0.258219 -1.770973 18 6 0 2.648816 -0.981793 1.064794 19 6 0 -5.295034 -1.111733 0.193866 20 6 0 -4.854963 -0.468460 -2.098811 21 6 0 -3.099405 2.671284 1.364298 22 6 0 2.405622 -1.334648 2.360990 23 6 0 -5.718568 -0.891581 -1.105095 24 6 0 3.945445 -0.568352 0.497393 25 6 0 -2.664462 3.753313 -0.371607 26 6 0 5.125012 -0.623981 1.248551 27 6 0 4.006358 -0.107766 -0.821951 28 6 0 6.332194 -0.226121 0.702689 29 6 0 5.208946 0.291723 -1.378978 30 6 0 6.379061 0.234957 -0.616912 31 6 0 7.627775 0.647591 -1.187568 32 1 0 -1.534381 -2.011846 1.025321 33 1 0 -0.367370 1.031244 1.152890 34 1 0 -1.840880 0.414366 1.931311 35 1 0 -0.152128 -2.126580 -1.698690 36 1 0 -1.796693 -2.698716 -1.361687 37 1 0 -0.410311 -3.496091 -0.604058 38 1 0 -1.061910 1.216725 -1.353980 39 1 0 -2.822817 0.065083 -2.532455 40 1 0 -5.975418 -1.444193 0.967213 41 1 0 -5.224016 -0.310108 -3.104710 42 1 0 -3.501664 2.306715 2.298605 43 1 0 3.091891 -1.375251 3.193037 44 1 0 -2.689612 4.510802 -1.142017 45 1 0 5.107714 -0.987135 2.269435 46 1 0 3.094634 -0.066224 -1.404101 47 1 0 7.240159 -0.273654 1.292436 48 1 0 5.246088 0.648762 -2.401660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621137 4.258392 6.295939 0.000000 5 N 5.098831 3.609363 6.181578 2.939057 0.000000 6 N 2.557018 5.304014 8.710259 3.123692 4.800020 7 N 5.965132 4.731233 6.519578 2.783513 1.353619 8 N 7.173613 4.977757 6.380108 4.795122 2.186329 9 N 9.344853 12.814187 15.787049 9.536465 11.060757 10 C 3.868203 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690246 2.947929 6.374279 2.407943 1.452773 13 C 5.022888 2.366911 4.131611 2.420320 2.913772 14 C 3.907573 4.078737 6.383876 2.817898 5.030544 15 C 1.746421 4.122561 7.830927 3.028291 4.311537 16 C 5.224230 1.354168 3.585332 3.732543 3.468008 17 C 6.263102 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231390 9.970693 4.402059 5.658832 19 C 6.523384 2.334337 2.343256 4.864555 4.503743 20 C 7.400922 4.104795 2.352578 4.138416 4.649509 21 C 5.974311 3.823177 6.096910 4.213008 1.339807 22 C 1.715954 5.987195 10.143481 5.145480 5.886036 23 C 7.484979 3.585755 1.342516 4.990994 4.981484 24 C 3.981277 7.611455 11.132782 5.194480 6.606804 25 C 7.101037 5.371560 6.595977 4.028464 2.091107 26 C 4.702331 8.697067 12.431396 6.561024 7.739765 27 C 4.972726 8.035830 11.077415 4.907452 6.669035 28 C 6.075435 9.970158 13.536621 7.480929 8.751581 29 C 6.288950 9.396997 12.299252 6.075948 7.817021 30 C 6.760023 10.287479 13.479587 7.274955 8.788663 31 C 8.189625 11.681931 14.744559 8.502942 10.026672 32 H 2.768344 2.316960 6.059566 3.303624 4.109159 33 H 3.302311 3.874603 7.430175 2.594445 2.073587 34 H 3.426732 2.292641 6.335065 3.354312 2.059988 35 H 4.375198 4.935864 6.942023 2.530222 5.197006 36 H 4.777788 3.898585 5.454460 3.106204 5.180178 37 H 3.805497 4.584554 7.067698 3.846045 5.941345 38 H 5.231072 4.596654 6.384622 0.976351 2.453996 39 H 6.480283 4.487371 4.492150 2.334601 3.854111 40 H 6.918755 2.572204 2.608139 5.835071 5.204721 41 H 8.358689 5.187642 2.592095 4.761304 5.444788 42 H 5.873630 3.460017 6.132809 4.887688 2.128966 43 H 2.451547 6.799485 11.102269 6.189607 6.712673 44 H 8.037821 6.371216 7.086715 4.624115 3.132391 45 H 4.431611 8.669607 12.663307 7.057662 7.992717 46 H 4.903118 7.418992 10.158667 3.976484 6.005838 47 H 6.773650 10.826309 14.527363 8.519923 9.660855 48 H 7.111391 9.874406 12.421823 6.227089 8.113442 6 7 8 9 10 6 N 0.000000 7 N 5.093218 0.000000 8 N 6.947734 2.248898 0.000000 9 N 7.609872 10.680579 12.642904 0.000000 10 C 3.224688 2.979997 4.502931 10.372248 0.000000 11 C 2.493755 4.459137 5.942731 10.045717 1.559517 12 C 3.568234 2.435994 3.608314 10.405379 1.545851 13 C 4.668202 3.413900 4.411649 11.817390 1.534907 14 C 3.027305 5.387651 7.030860 10.102378 2.553246 15 C 1.294893 4.904325 6.495951 8.865637 2.559134 16 C 5.508118 4.296592 4.685440 12.907898 2.568487 17 C 5.502007 3.690971 4.730437 12.220636 2.550361 18 C 1.380567 6.006301 7.749466 6.860024 4.441390 19 C 6.838263 5.214131 5.233317 14.207324 3.858552 20 C 6.834373 4.712669 5.270094 13.576148 3.841790 21 C 6.039733 2.196551 1.321868 12.233252 3.608799 22 C 2.310578 6.499932 7.949278 7.762348 4.818606 23 C 7.385862 5.360440 5.483225 14.486439 4.323990 24 C 2.459530 6.715412 8.589073 5.385711 5.549945 25 C 6.396161 1.319570 1.353749 11.705397 4.131712 26 C 3.743329 7.901418 9.662804 4.826437 6.836959 27 C 2.835618 6.502132 8.557059 4.827242 5.604655 28 C 4.877915 8.754113 10.581036 3.505928 7.933822 29 C 4.218913 7.509903 9.577984 3.506099 6.895718 30 C 5.071038 8.581762 10.544862 2.591169 7.962266 31 C 6.470540 9.713678 11.681263 1.157571 9.283567 32 H 3.325162 4.971258 6.098602 10.933562 2.140047 33 H 2.951534 2.743601 4.155592 9.429203 2.160037 34 H 4.047378 3.307180 3.916462 11.086016 2.190177 35 H 2.800500 5.296373 7.178652 9.321603 2.831435 36 H 4.063909 5.512396 6.991781 11.066400 2.771019 37 H 3.260289 6.391629 7.987809 10.147511 3.500365 38 H 3.788414 1.936383 4.070613 9.705282 1.941835 39 H 5.285139 3.541961 4.966315 11.529386 2.717361 40 H 7.564622 6.049102 5.785930 15.040516 4.718576 41 H 7.581924 5.288359 5.856413 13.996080 4.713669 42 H 6.386374 3.225862 2.150125 12.831921 4.018100 43 H 3.353033 7.361685 8.692824 7.728330 5.838058 44 H 7.104425 2.100426 2.150102 11.873737 4.966247 45 H 4.102483 8.320127 9.925575 5.627654 7.129263 46 H 2.456154 5.747548 7.889112 5.644797 4.820594 47 H 5.842591 9.707806 11.458173 3.488538 8.913223 48 H 4.847526 7.635513 9.765593 3.488565 7.219220 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075133 0.000000 15 C 1.508258 2.909462 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818637 4.482314 17 C 3.573397 3.637195 1.393821 3.638620 4.925895 18 C 3.677314 4.447544 5.913082 4.281668 2.220236 19 C 4.428747 4.394622 2.447022 4.838485 5.817752 20 C 4.743184 4.798095 2.435651 4.690818 6.173752 21 C 4.908802 2.534343 3.634421 6.131017 5.437113 22 C 3.915861 4.591305 6.199818 4.752891 2.436930 23 C 5.063109 5.076351 2.789100 5.180197 6.522415 24 C 4.944727 5.565197 7.049319 5.337734 3.586704 25 C 5.647761 3.482865 4.230565 6.577859 6.158293 26 C 6.169482 6.707321 8.342663 6.602241 4.727627 27 C 5.224433 5.801373 7.058321 5.391836 4.123070 28 C 7.360384 7.830105 9.444384 7.679153 5.974446 29 C 6.585155 7.066761 8.326657 6.662271 5.506884 30 C 7.541999 7.990008 9.440540 7.708090 6.303168 31 C 8.921023 9.314709 10.743317 9.019268 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584240 34 H 2.763594 1.088427 2.829347 4.234780 3.124235 35 H 2.166123 4.184945 3.545951 1.089664 2.747349 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717033 38 H 3.226266 2.421531 2.732427 3.781754 3.762082 39 H 3.769773 3.874665 2.128794 3.657342 4.961788 40 H 5.135175 5.076603 3.422168 5.610729 6.452108 41 H 5.629617 5.706792 3.420859 5.400958 7.035449 42 H 5.100015 2.872167 3.948732 6.410284 5.617549 43 H 4.949694 5.471037 7.202024 5.791729 3.495943 44 H 6.495764 4.466434 5.026137 7.293369 6.997885 45 H 6.352810 6.889955 8.610537 6.900659 4.854699 46 H 4.573716 5.193905 6.211235 4.641229 3.716929 47 H 8.298175 8.735651 10.428515 8.649630 6.869487 48 H 7.048098 7.491047 8.572925 6.996009 6.137210 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770534 4.311568 6.817383 4.527904 4.993306 22 C 6.655311 7.304533 1.365202 8.002888 8.564824 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911165 7.809538 1.474491 9.261417 9.175916 25 C 4.891858 4.334075 7.260536 5.559527 5.060128 26 C 9.121510 9.165378 2.508653 10.484637 10.527532 27 C 8.106998 7.588400 2.483274 9.410405 8.960105 28 C 10.315352 10.158972 3.777490 11.672002 11.535147 29 C 9.426506 8.755991 3.761400 10.713408 10.118216 30 C 10.455560 9.979255 4.268881 11.779449 11.353155 31 C 11.805018 11.200678 5.702461 13.114975 12.565616 32 H 2.729754 3.852398 4.308330 3.955254 4.813368 33 H 4.129991 4.489635 3.627320 5.458383 5.741182 34 H 2.885649 4.120916 4.780950 4.156787 5.109400 35 H 4.551903 3.852926 4.097886 5.573254 5.002611 36 H 3.361475 3.016064 5.347727 4.144472 3.856217 37 H 4.532271 4.639143 4.297094 5.493848 5.581735 38 H 4.018288 2.897633 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711078 4.810480 7.082724 4.396805 5.373108 43 H 7.574990 8.343798 2.209196 8.910947 9.590538 44 H 5.775755 4.881627 7.971036 6.339220 5.513371 45 H 9.244654 9.555640 2.738133 10.608519 10.890617 46 H 7.344197 6.628541 2.670667 8.604250 7.990026 47 H 11.246479 11.188674 4.651205 12.611118 12.563060 48 H 9.763981 8.836376 4.628265 10.997788 10.167160 21 22 23 24 25 21 C 0.000000 22 C 6.880858 0.000000 23 C 5.064773 8.843784 0.000000 24 C 7.802351 2.535993 9.801306 0.000000 25 C 2.091251 7.685062 5.607193 7.944987 0.000000 26 C 8.860768 3.022854 11.099301 1.399540 9.080832 27 C 7.936918 3.768118 9.760570 1.398756 7.720788 28 C 9.888768 4.404175 12.203761 2.419884 9.895949 29 C 9.067335 4.948846 10.994807 2.420110 8.659558 30 C 9.985099 5.207666 12.159772 2.794543 9.706920 31 C 11.210698 6.617584 13.435057 4.228140 10.781532 32 H 4.949334 4.215001 4.827120 5.691298 6.038670 33 H 3.193500 3.840109 6.118094 4.646370 3.874323 34 H 2.645575 4.612641 5.095265 6.041805 4.138875 35 H 6.409980 4.863152 5.732612 4.903158 6.530399 36 H 6.161570 5.777409 4.325816 6.400529 6.584979 37 H 7.010147 4.625238 5.933979 5.362598 7.595333 38 H 3.695425 5.686324 5.117751 5.629181 3.157136 39 H 4.696112 7.296686 3.367186 7.442485 4.277543 40 H 5.036494 8.496849 2.160049 9.970523 6.306261 41 H 5.777084 9.441130 2.140363 9.854991 5.525627 42 H 1.080579 6.939700 5.170003 8.183508 3.150172 43 H 7.619112 1.079313 9.814890 2.940432 8.493789 44 H 3.135821 8.508921 6.193681 8.515248 1.080719 45 H 9.031064 2.725885 11.340413 2.160182 9.479117 46 H 7.316017 4.032313 8.856814 2.142823 6.987280 47 H 10.751019 5.063622 13.193127 3.402070 10.820675 48 H 9.376582 5.889397 11.147978 3.402579 8.737056 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806138 6.143104 8.073159 7.520608 8.388541 33 H 5.737175 4.932224 6.831383 6.168674 7.020014 34 H 7.075873 6.484078 8.289685 7.789294 8.607733 35 H 6.228341 4.705028 7.171108 5.889951 7.028764 36 H 7.682959 6.378067 8.743808 7.617217 8.718032 37 H 6.505457 5.570924 7.606685 6.820857 7.747029 38 H 6.959840 5.265422 7.809255 6.338760 7.541564 39 H 8.828296 7.042253 9.714174 8.117332 9.400677 40 H 11.134246 10.228538 12.370569 11.558893 12.568299 41 H 11.231730 9.510611 12.167552 10.591838 11.879294 42 H 9.171212 8.481626 10.279444 9.667447 10.508146 43 H 2.911874 4.308468 4.245220 5.306981 5.283368 44 H 9.651381 8.140615 10.355402 8.957900 10.039891 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339501 3.261684 0.000000 34 H 9.971822 2.607923 1.776995 0.000000 35 H 8.275516 3.056800 4.260245 4.741856 0.000000 36 H 10.002434 2.497680 4.720027 4.531784 1.773557 37 H 9.062087 2.474145 4.856487 4.875069 1.772128 38 H 8.709893 4.038313 2.607908 3.470406 3.481985 39 H 10.552863 4.316419 4.532599 4.583821 3.554031 40 H 13.930739 4.477545 6.132900 4.634450 6.440760 41 H 13.029242 5.793658 6.596468 6.109990 5.567810 42 H 11.780089 4.913392 3.572574 2.544424 6.844842 43 H 6.622374 5.148460 4.681869 5.396935 5.917529 44 H 11.017030 6.969709 4.771449 5.191000 7.127661 45 H 4.579728 6.834858 5.941134 7.096583 6.686575 46 H 4.594104 5.578110 4.441634 5.976223 3.856593 47 H 2.673828 8.949034 7.719892 9.129447 8.186945 48 H 2.673286 8.049708 6.655225 8.309915 6.110436 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816389 0.000000 39 H 3.172099 4.713901 2.411613 0.000000 40 H 4.945638 6.135926 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766487 2.496798 4.293170 42 H 6.431096 7.187104 4.525688 5.368881 4.686296 43 H 6.811411 5.584023 6.681898 8.357009 9.336762 44 H 7.267923 8.342358 3.680392 4.659987 7.120908 45 H 7.986576 6.708236 7.486681 9.330522 11.168728 46 H 5.554898 4.968772 4.350325 6.025500 9.475640 47 H 9.725738 8.515309 8.840197 10.770702 13.271300 48 H 7.866887 7.239201 6.419583 8.091045 11.901762 41 42 43 44 45 41 H 0.000000 42 H 6.245804 0.000000 43 H 10.485726 7.604725 0.000000 44 H 5.789347 4.165970 9.320090 0.000000 45 H 11.665524 9.218009 2.251048 10.132305 0.000000 46 H 8.494203 7.927926 4.779879 7.380742 4.288991 47 H 13.217105 11.093126 4.694032 11.287954 2.451715 48 H 10.537399 10.067992 6.327546 8.915008 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713550829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1315 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2424 915. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000715 -0.000003548 -0.000002622 2 9 0.000000475 -0.000002504 -0.000000570 3 9 -0.000000374 0.000001676 0.000000493 4 8 -0.000000363 0.000001636 0.000000667 5 7 0.000000101 -0.000001194 0.000003551 6 7 0.000000306 -0.000000154 -0.000001681 7 7 -0.000000361 0.000000420 0.000004191 8 7 0.000000296 -0.000000965 0.000006145 9 7 -0.000000605 0.000002524 -0.000000772 10 6 -0.000000013 0.000000088 0.000000285 11 6 0.000000084 -0.000000366 -0.000001750 12 6 0.000000236 -0.000001423 0.000001568 13 6 -0.000000169 0.000000571 0.000000127 14 6 -0.000000125 0.000001146 -0.000003201 15 6 0.000000212 -0.000001367 -0.000001755 16 6 0.000000109 -0.000000870 0.000000184 17 6 -0.000000409 0.000002307 0.000000782 18 6 0.000000182 -0.000001434 -0.000002009 19 6 0.000000211 -0.000000438 0.000000103 20 6 -0.000000600 0.000002693 0.000000787 21 6 0.000000387 -0.000002026 0.000004672 22 6 0.000000757 -0.000003221 -0.000002336 23 6 -0.000000226 0.000001357 0.000000267 24 6 0.000000205 -0.000000589 -0.000001707 25 6 -0.000000382 0.000000487 0.000006094 26 6 0.000000295 -0.000001606 -0.000002110 27 6 -0.000000269 0.000001200 -0.000001051 28 6 0.000000143 -0.000000894 -0.000001543 29 6 -0.000000587 0.000002039 -0.000000982 30 6 -0.000000301 0.000001031 -0.000001287 31 6 0.000000145 0.000001947 -0.000001217 32 1 0.000000365 -0.000001468 -0.000002271 33 1 0.000000277 -0.000001607 0.000001667 34 1 0.000000486 -0.000002816 0.000001184 35 1 -0.000000373 0.000002318 -0.000002764 36 1 -0.000000269 0.000001798 -0.000003111 37 1 -0.000000062 0.000000798 -0.000004572 38 1 -0.000000400 0.000001853 0.000002105 39 1 -0.000000651 0.000003334 0.000000966 40 1 0.000000278 -0.000001547 -0.000000277 41 1 -0.000000822 0.000004070 0.000001089 42 1 0.000000551 -0.000003288 0.000004277 43 1 0.000000897 -0.000004324 -0.000002618 44 1 -0.000000429 0.000001425 0.000007036 45 1 0.000000647 -0.000002997 -0.000002650 46 1 -0.000000339 0.000002012 -0.000000776 47 1 0.000000407 -0.000001574 -0.000002202 48 1 -0.000000637 0.000003486 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007036 RMS 0.000001923 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 0.000000086 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 3.32D-11 DEPred=-1.01D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00077 0.00273 0.00335 0.00406 0.00571 Eigenvalues --- 0.00663 0.01017 0.01292 0.01531 0.01590 Eigenvalues --- 0.01843 0.01877 0.02000 0.02113 0.02128 Eigenvalues --- 0.02173 0.02180 0.02200 0.02214 0.02220 Eigenvalues --- 0.02231 0.02237 0.02245 0.02253 0.02269 Eigenvalues --- 0.02284 0.02304 0.02314 0.02334 0.02509 Eigenvalues --- 0.02532 0.02805 0.02953 0.03903 0.04676 Eigenvalues --- 0.04973 0.04980 0.05511 0.05581 0.05682 Eigenvalues --- 0.05747 0.05886 0.06715 0.06760 0.07219 Eigenvalues --- 0.07805 0.08219 0.08546 0.09386 0.12476 Eigenvalues --- 0.14631 0.14797 0.15618 0.15956 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16026 0.16086 0.16105 0.16632 0.17109 Eigenvalues --- 0.18114 0.19071 0.20501 0.21957 0.22346 Eigenvalues --- 0.22761 0.23009 0.23437 0.23918 0.24166 Eigenvalues --- 0.24221 0.24636 0.24847 0.24878 0.25021 Eigenvalues --- 0.25045 0.25795 0.26092 0.26592 0.27566 Eigenvalues --- 0.28389 0.28904 0.29506 0.30894 0.31868 Eigenvalues --- 0.32076 0.32531 0.34123 0.34567 0.34693 Eigenvalues --- 0.34791 0.34814 0.35007 0.35094 0.35314 Eigenvalues --- 0.35516 0.35541 0.35552 0.35627 0.35669 Eigenvalues --- 0.35713 0.35745 0.35790 0.36023 0.36206 Eigenvalues --- 0.36533 0.40523 0.42227 0.42521 0.42861 Eigenvalues --- 0.43358 0.44312 0.45352 0.46119 0.46566 Eigenvalues --- 0.46914 0.47133 0.47697 0.47934 0.48124 Eigenvalues --- 0.48809 0.49392 0.49574 0.51114 0.52386 Eigenvalues --- 0.52957 0.54380 0.55373 0.56561 0.61562 Eigenvalues --- 0.64793 0.66610 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.62106441D-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= 7.69767643D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44700 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 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A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 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D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-5.697826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750000 -1.737102 2.564722 2 9 0 -3.544764 -1.107353 1.738467 3 9 0 -7.011361 -1.099611 -1.401374 4 8 0 -0.866051 0.263460 -1.274715 5 7 0 -2.120235 2.042326 0.700307 6 7 0 1.542519 -1.025609 0.240065 7 7 0 -1.828643 2.733606 -0.426366 8 7 0 -3.467532 3.764102 0.718039 9 7 0 8.636018 0.981215 -1.648080 10 6 0 -1.556168 -0.220573 -0.145415 11 6 0 -0.890709 -1.571323 0.260453 12 6 0 -1.423942 0.804096 1.004465 13 6 0 -3.034909 -0.459617 -0.480261 14 6 0 -0.808308 -2.532576 -0.929261 15 6 0 0.475826 -1.395633 0.874098 16 6 0 -3.959171 -0.888788 0.467930 17 6 0 -3.520984 -0.258252 -1.770966 18 6 0 2.648804 -0.981815 1.064795 19 6 0 -5.295039 -1.111707 0.193913 20 6 0 -4.854993 -0.468483 -2.098782 21 6 0 -3.099319 2.671328 1.364259 22 6 0 2.405613 -1.334692 2.360986 23 6 0 -5.718589 -0.891574 -1.105046 24 6 0 3.945429 -0.568351 0.497404 25 6 0 -2.664402 3.753303 -0.371686 26 6 0 5.125011 -0.624078 1.248531 27 6 0 4.006322 -0.107641 -0.821897 28 6 0 6.332189 -0.226187 0.702682 29 6 0 5.208905 0.291880 -1.378912 30 6 0 6.379036 0.235018 -0.616876 31 6 0 7.627746 0.647685 -1.187518 32 1 0 -1.534395 -2.011859 1.025319 33 1 0 -0.367336 1.031224 1.152832 34 1 0 -1.840847 0.414381 1.931280 35 1 0 -0.152132 -2.126636 -1.698685 36 1 0 -1.796707 -2.698747 -1.361687 37 1 0 -0.410340 -3.496133 -0.604040 38 1 0 -1.061909 1.216671 -1.354036 39 1 0 -2.822846 0.065027 -2.532465 40 1 0 -5.975416 -1.444144 0.967275 41 1 0 -5.224057 -0.310144 -3.104678 42 1 0 -3.501558 2.306794 2.298588 43 1 0 3.091881 -1.375297 3.193034 44 1 0 -2.689555 4.510774 -1.142114 45 1 0 5.107727 -0.987337 2.269378 46 1 0 3.094586 -0.066026 -1.404024 47 1 0 7.240166 -0.273796 1.292403 48 1 0 5.246033 0.649016 -2.401560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418628 0.000000 3 F 8.739281 4.677174 0.000000 4 O 4.621163 4.258392 6.295939 0.000000 5 N 5.098859 3.609368 6.181582 2.939057 0.000000 6 N 2.557018 5.303992 8.710262 3.123694 4.799980 7 N 5.965169 4.731231 6.519568 2.783505 1.353620 8 N 7.173636 4.977782 6.380153 4.795130 2.186329 9 N 9.344851 12.814143 15.787058 9.536451 11.060645 10 C 3.868218 2.879220 5.666505 1.409208 2.480752 11 C 2.833560 3.073077 6.359762 2.392442 3.842352 12 C 3.690272 2.947929 6.374278 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913776 14 C 3.907559 4.078752 6.383897 2.817888 5.030544 15 C 1.746420 4.122545 7.830924 3.028303 4.311530 16 C 5.224219 1.354168 3.585332 3.732544 3.468013 17 C 6.263105 3.610770 3.609324 2.750839 3.655400 18 C 2.534895 6.231362 9.970690 4.402070 5.658800 19 C 6.523369 2.334337 2.343256 4.864555 4.503748 20 C 7.400919 4.104795 2.352579 4.138416 4.649512 21 C 5.974330 3.823204 6.096949 4.213016 1.339806 22 C 1.715954 5.987169 10.143472 5.145503 5.886035 23 C 7.484968 3.585755 1.342516 4.990994 4.981488 24 C 3.981275 7.611422 11.132782 5.194483 6.606745 25 C 7.101069 5.371570 6.595990 4.028465 2.091107 26 C 4.702330 8.697045 12.431398 6.561045 7.739758 27 C 4.972723 8.035782 11.077416 4.907421 6.668895 28 C 6.075434 9.970130 13.536626 7.480943 8.751550 29 C 6.288947 9.396948 12.299255 6.075916 7.816874 30 C 6.760021 10.287439 13.479592 7.274946 8.788569 31 C 8.189623 11.681889 14.744567 8.502930 10.026567 32 H 2.768341 2.316958 6.059554 3.303622 4.109168 33 H 3.302348 3.874600 7.430175 2.594448 2.073587 34 H 3.426750 2.292637 6.335059 3.354312 2.059989 35 H 4.375182 4.935879 6.942060 2.530216 5.197003 36 H 4.777778 3.898614 5.454488 3.106181 5.180180 37 H 3.805473 4.584563 7.067711 3.846039 5.941346 38 H 5.231104 4.596654 6.384621 0.976351 2.453994 39 H 6.480293 4.487371 4.492150 2.334600 3.854113 40 H 6.918734 2.572205 2.608138 5.835071 5.204726 41 H 8.358688 5.187642 2.592095 4.761303 5.444791 42 H 5.873641 3.460059 6.132865 4.887699 2.128966 43 H 2.451548 6.799457 11.102256 6.189631 6.712674 44 H 8.037855 6.371223 7.086723 4.624113 3.132391 45 H 4.431610 8.669595 12.663306 7.057699 7.992764 46 H 4.903114 7.418934 10.158665 3.976421 6.005640 47 H 6.773649 10.826288 14.527369 8.519947 9.660855 48 H 7.111388 9.874349 12.421827 6.227037 8.113248 6 7 8 9 10 6 N 0.000000 7 N 5.093187 0.000000 8 N 6.947690 2.248898 0.000000 9 N 7.609873 10.680477 12.642741 0.000000 10 C 3.224676 2.979991 4.502944 10.372220 0.000000 11 C 2.493755 4.459132 5.942741 10.045719 1.559517 12 C 3.568195 2.435994 3.608315 10.405295 1.545850 13 C 4.668197 3.413892 4.411676 11.817375 1.534907 14 C 3.027318 5.387639 7.030876 10.102412 2.553246 15 C 1.294894 4.904324 6.495944 8.865638 2.559135 16 C 5.508106 4.296586 4.685472 12.907874 2.568488 17 C 5.502012 3.690959 4.730469 12.220641 2.550360 18 C 1.380567 6.006284 7.749422 6.860023 4.441383 19 C 6.838255 5.214123 5.233355 14.207309 3.858552 20 C 6.834380 4.712658 5.270133 13.576161 3.841790 21 C 6.039687 2.196551 1.321868 12.233103 3.608812 22 C 2.310579 6.499947 7.949265 7.762345 4.818611 23 C 7.385863 5.360430 5.483267 14.486441 4.323989 24 C 2.459530 6.715369 8.588994 5.385711 5.549931 25 C 6.396125 1.319570 1.353749 11.705262 4.131715 26 C 3.743325 7.901432 9.662781 4.826437 6.836962 27 C 2.835623 6.501995 8.556886 4.827243 5.604612 28 C 4.877912 8.754102 10.580982 3.505928 7.933818 29 C 4.218916 7.509758 9.577792 3.506100 6.895675 30 C 5.071038 8.581680 10.544730 2.591170 7.962242 31 C 6.470541 9.713584 11.681113 1.157571 9.283541 32 H 3.325164 4.971259 6.098620 10.933566 2.140047 33 H 2.951482 2.743609 4.155585 9.429103 2.160037 34 H 4.047337 3.307181 3.916464 11.085929 2.190176 35 H 2.800509 5.296361 7.178665 9.321635 2.831438 36 H 4.063917 5.512378 6.991805 11.066431 2.771015 37 H 3.260316 6.391619 7.987824 10.147574 3.500364 38 H 3.788405 1.936374 4.070617 9.705241 1.941835 39 H 5.285150 3.541949 4.966342 11.529402 2.717360 40 H 7.564612 6.049096 5.785969 15.040495 4.718577 41 H 7.581935 5.288347 5.856452 13.996106 4.713669 42 H 6.386324 3.225862 2.150125 12.831761 4.018118 43 H 3.353033 7.361705 8.692809 7.728324 5.838064 44 H 7.104393 2.100426 2.150102 11.873601 4.966248 45 H 4.102474 8.320197 9.925618 5.627656 7.129281 46 H 2.456164 5.747342 7.888880 5.644798 4.820528 47 H 5.842588 9.707829 11.458155 3.488538 8.913229 48 H 4.847532 7.635309 9.765340 3.488566 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075144 0.000000 15 C 1.508258 2.909453 3.877586 2.488723 0.000000 16 C 3.150296 3.095337 1.391946 3.818654 4.482305 17 C 3.573397 3.637195 1.393821 3.638630 4.925899 18 C 3.677313 4.447513 5.913077 4.281675 2.220235 19 C 4.428747 4.394621 2.447022 4.838506 5.817744 20 C 4.743184 4.798095 2.435651 4.690833 6.173755 21 C 4.908813 2.534344 3.634449 6.131034 5.437103 22 C 3.915861 4.591302 6.199816 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180217 6.522412 24 C 4.944727 5.565147 7.049310 5.337749 3.586703 25 C 5.647764 3.482866 4.230574 6.577860 6.158291 26 C 6.169478 6.707312 8.342665 6.602228 4.727623 27 C 5.224439 5.801261 7.058296 5.391892 4.123073 28 C 7.360381 7.830078 9.444383 7.679151 5.974444 29 C 6.585160 7.066648 8.326632 6.662326 5.506887 30 C 7.542000 7.989935 9.440527 7.708118 6.303168 31 C 8.921025 9.314629 10.743303 9.019300 7.718509 32 H 1.092440 2.818198 2.632065 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150931 2.584230 34 H 2.763593 1.088427 2.829344 4.234782 3.124220 35 H 2.166123 4.184938 3.545972 1.089664 2.747346 36 H 2.173305 4.243529 2.706245 1.091575 3.444016 37 H 2.164022 4.701770 4.015484 1.092057 2.717035 38 H 3.226266 2.421530 2.732426 3.781745 3.762092 39 H 3.769772 3.874665 2.128794 3.657344 4.961797 40 H 5.135175 5.076602 3.422168 5.610752 6.452097 41 H 5.629617 5.706791 3.420859 5.400971 7.035454 42 H 5.100032 2.872167 3.948771 6.410312 5.617536 43 H 4.949695 5.471037 7.202022 5.791725 3.495944 44 H 6.495764 4.466435 5.026142 7.293365 6.997884 45 H 6.352799 6.889988 8.610548 6.900618 4.854691 46 H 4.573727 5.193748 6.211197 4.641320 3.716935 47 H 8.298170 8.735647 10.428521 8.649614 6.869484 48 H 7.048107 7.490902 8.572891 6.996087 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635528 6.828716 0.000000 19 C 1.381782 2.781440 7.992493 0.000000 20 C 2.750847 1.389691 8.159577 2.421535 0.000000 21 C 3.770567 4.311598 6.817335 4.527942 4.993342 22 C 6.655296 7.304540 1.365202 8.002872 8.564826 23 C 2.360044 2.382019 8.644629 1.383888 1.382865 24 C 7.911147 7.809544 1.474491 9.261403 9.175924 25 C 4.891870 4.334085 7.260508 5.559540 5.060141 26 C 9.121501 9.165392 2.508653 10.484629 10.527544 27 C 8.106968 7.588395 2.483274 9.410384 8.960108 28 C 10.315340 10.158985 3.777490 11.671993 11.535161 29 C 9.426475 8.755987 3.761400 10.713388 10.118222 30 C 10.455538 9.979260 4.268880 11.779434 11.353165 31 C 11.804995 11.200683 5.702461 13.114960 12.565628 32 H 2.729746 3.852386 4.308329 3.955243 4.813355 33 H 4.129990 4.489636 3.627282 5.458382 5.741182 34 H 2.885644 4.120912 4.780912 4.156782 5.109396 35 H 4.551927 3.852953 4.097887 5.573284 5.002644 36 H 3.361503 3.016067 5.347731 4.144504 3.856229 37 H 4.532281 4.639148 4.297111 5.493860 5.581743 38 H 4.018288 2.897633 4.945045 5.073153 4.216856 39 H 3.347142 1.082491 6.631373 3.863881 2.145305 40 H 2.150119 3.863748 8.637154 1.082366 3.407048 41 H 3.833835 2.163779 8.934069 3.395327 1.083100 42 H 3.711127 4.810521 7.082665 4.396861 5.373157 43 H 7.574973 8.343804 2.209195 8.910928 9.590539 44 H 5.775762 4.881632 7.971013 6.339228 5.513377 45 H 9.244651 9.555658 2.738130 10.608514 10.890630 46 H 7.344157 6.628526 2.670667 8.604223 7.990023 47 H 11.246472 11.188692 4.651205 12.611112 12.563078 48 H 9.763943 8.836366 4.628264 10.997764 10.167163 21 22 23 24 25 21 C 0.000000 22 C 6.880839 0.000000 23 C 5.064811 8.843777 0.000000 24 C 7.802271 2.535992 9.801304 0.000000 25 C 2.091251 7.685066 5.607206 7.944928 0.000000 26 C 8.860739 3.022856 11.099303 1.399540 9.080833 27 C 7.936755 3.768113 9.760564 1.398756 7.720630 28 C 9.888712 4.404175 12.203764 2.419884 9.895921 29 C 9.067158 4.948841 10.994803 2.420110 8.659384 30 C 9.984975 5.207663 12.159772 2.794542 9.706813 31 C 11.210559 6.617582 13.435058 4.228140 10.781408 32 H 4.949355 4.215000 4.827108 5.691299 6.038678 33 H 3.193490 3.840109 6.118093 4.646307 3.874324 34 H 2.645577 4.612626 5.095260 6.041750 4.138876 35 H 6.409992 4.863143 5.732646 4.903168 6.530399 36 H 6.161598 5.777407 4.325841 6.400541 6.584979 37 H 7.010163 4.625235 5.933990 5.362630 7.595334 38 H 3.695429 5.686347 5.117749 5.629171 3.157134 39 H 4.696137 7.296701 3.367186 7.442500 4.277552 40 H 5.036531 8.496826 2.160048 9.970505 6.306274 41 H 5.777118 9.441136 2.140363 9.855006 5.525639 42 H 1.080579 6.939667 5.170059 8.183418 3.150172 43 H 7.619091 1.079313 9.814879 2.940430 8.493796 44 H 3.135821 8.508932 6.193689 8.515194 1.080719 45 H 9.031095 2.725889 11.340416 2.160180 9.479181 46 H 7.315802 4.032307 8.856804 2.142823 6.987055 47 H 10.750994 5.063623 13.193133 3.402070 10.820684 48 H 9.376355 5.889392 11.147973 3.402579 8.736816 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143110 8.073157 7.520615 8.388543 33 H 5.737164 4.932084 6.831350 6.168535 7.019925 34 H 7.075854 6.483970 8.289650 7.789184 8.607656 35 H 6.228322 4.705086 7.171100 5.890008 7.028789 36 H 7.682946 6.378115 8.743804 7.617266 8.718055 37 H 6.505446 5.571018 7.606692 6.820952 7.747082 38 H 6.959862 5.265352 7.809264 6.338688 7.541532 39 H 8.828319 7.042257 9.714198 8.117338 9.400692 40 H 11.134231 10.228513 12.370553 11.558868 12.568278 41 H 11.231750 9.510626 12.167574 10.591856 11.879316 42 H 9.171168 8.481461 10.279372 9.667267 10.508012 43 H 2.911879 4.308460 4.245221 5.306973 5.283362 44 H 9.651390 8.140458 10.355382 8.957724 10.039786 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339405 3.261693 0.000000 34 H 9.971739 2.607934 1.776995 0.000000 35 H 8.275545 3.056799 4.260227 4.741853 0.000000 36 H 10.002462 2.497683 4.720020 4.531793 1.773557 37 H 9.062147 2.474142 4.856480 4.875071 1.772129 38 H 8.709855 4.038314 2.607912 3.470405 3.481979 39 H 10.552878 4.316408 4.532601 4.583818 3.554052 40 H 13.930719 4.477537 6.132899 4.634446 6.440790 41 H 13.029267 5.793644 6.596469 6.109986 5.567844 42 H 11.779940 4.913421 3.572560 2.544426 6.844863 43 H 6.622369 5.148459 4.681875 5.396923 5.917520 44 H 11.016906 6.969713 4.771451 5.191001 7.127657 45 H 4.579730 6.834846 5.941177 7.096605 6.686527 46 H 4.594105 5.578122 4.441438 5.976080 3.856698 47 H 2.673828 8.949030 7.719886 9.129433 8.186922 48 H 2.673286 8.049718 6.655050 8.309778 6.110520 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983777 4.816383 0.000000 39 H 3.172086 4.713901 2.411613 0.000000 40 H 4.945676 6.135940 6.050701 4.946158 0.000000 41 H 4.526608 6.290913 4.766487 2.496798 4.293169 42 H 6.431141 7.187130 4.525695 5.368914 4.686354 43 H 6.811409 5.584019 6.681924 8.357024 9.336735 44 H 7.267915 8.342355 3.680388 4.659990 7.120917 45 H 7.986536 6.708178 7.486734 9.330549 11.168716 46 H 5.554976 4.968915 4.350202 6.025492 9.475612 47 H 9.725721 8.515292 8.840225 10.770730 13.271287 48 H 7.866958 7.239329 6.419475 8.091043 11.901735 41 42 43 44 45 41 H 0.000000 42 H 6.245851 0.000000 43 H 10.485731 7.604687 0.000000 44 H 5.789353 4.165970 9.320104 0.000000 45 H 11.665541 9.218023 2.251064 10.132379 0.000000 46 H 8.494213 7.927718 4.779868 7.380513 4.288990 47 H 13.217130 11.093083 4.694036 11.287973 2.451717 48 H 10.537417 10.067768 6.327535 8.914758 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7724217278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000000685 -0.000003514 -0.000002231 2 9 0.000000482 -0.000002582 -0.000000333 3 9 -0.000000238 0.000001690 0.000000466 4 8 -0.000000260 0.000001700 0.000000750 5 7 0.000000309 -0.000001077 0.000003351 6 7 -0.000000308 -0.000000352 -0.000001537 7 7 -0.000000234 0.000000540 0.000004611 8 7 0.000000055 -0.000001311 0.000006289 9 7 -0.000000523 0.000002483 -0.000000853 10 6 -0.000000050 0.000000274 0.000000147 11 6 0.000000218 -0.000000572 -0.000001794 12 6 0.000000271 -0.000001393 0.000001698 13 6 -0.000000146 0.000000442 0.000000427 14 6 -0.000000209 0.000001238 -0.000003166 15 6 0.000000534 -0.000001119 -0.000002277 16 6 0.000000238 -0.000000717 -0.000000242 17 6 -0.000000594 0.000002264 0.000000541 18 6 0.000000520 -0.000001416 -0.000001784 19 6 0.000000005 -0.000000488 -0.000000053 20 6 -0.000000402 0.000002729 0.000000765 21 6 0.000000079 -0.000001897 0.000004588 22 6 0.000000633 -0.000003238 -0.000002503 23 6 -0.000000404 0.000001267 0.000000520 24 6 0.000000144 -0.000000602 -0.000001652 25 6 -0.000000101 0.000000389 0.000005880 26 6 0.000000428 -0.000001509 -0.000002140 27 6 -0.000000118 0.000001289 -0.000001360 28 6 0.000000107 -0.000000809 -0.000001968 29 6 -0.000000368 0.000001984 -0.000000734 30 6 -0.000000125 0.000001043 -0.000001329 31 6 -0.000000425 0.000001832 -0.000000901 32 1 0.000000355 -0.000001485 -0.000002187 33 1 0.000000300 -0.000001668 0.000001605 34 1 0.000000496 -0.000002673 0.000001161 35 1 -0.000000387 0.000002303 -0.000002756 36 1 -0.000000281 0.000001786 -0.000003108 37 1 -0.000000054 0.000000794 -0.000004594 38 1 -0.000000450 0.000001764 0.000002047 39 1 -0.000000665 0.000003400 0.000000985 40 1 0.000000335 -0.000001556 -0.000000236 41 1 -0.000000831 0.000004077 0.000001074 42 1 0.000000527 -0.000003309 0.000004230 43 1 0.000000929 -0.000004351 -0.000002581 44 1 -0.000000477 0.000001483 0.000007076 45 1 0.000000663 -0.000002989 -0.000002539 46 1 -0.000000348 0.000002007 -0.000000786 47 1 0.000000358 -0.000001598 -0.000002150 48 1 -0.000000676 0.000003447 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007076 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000059 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= -4.09D-12 DEPred=-5.70D-11 R= 7.18D-02 Trust test= 7.18D-02 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00258 0.00281 0.00358 0.00551 Eigenvalues --- 0.00687 0.01018 0.01305 0.01527 0.01590 Eigenvalues --- 0.01843 0.01863 0.01997 0.02112 0.02125 Eigenvalues --- 0.02173 0.02180 0.02198 0.02214 0.02220 Eigenvalues --- 0.02231 0.02237 0.02249 0.02253 0.02269 Eigenvalues --- 0.02283 0.02304 0.02314 0.02334 0.02509 Eigenvalues --- 0.02532 0.02771 0.02964 0.03904 0.04640 Eigenvalues --- 0.04971 0.05038 0.05515 0.05592 0.05684 Eigenvalues --- 0.05765 0.05888 0.06725 0.06814 0.07228 Eigenvalues --- 0.07788 0.08248 0.08551 0.09380 0.12668 Eigenvalues --- 0.14732 0.15166 0.15573 0.15964 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16032 0.16092 0.16106 0.16640 0.17165 Eigenvalues --- 0.18124 0.19117 0.20585 0.21976 0.22297 Eigenvalues --- 0.22798 0.23003 0.23361 0.23962 0.24130 Eigenvalues --- 0.24206 0.24634 0.24845 0.24878 0.25025 Eigenvalues --- 0.25105 0.25804 0.26043 0.26637 0.27595 Eigenvalues --- 0.28464 0.29020 0.29501 0.30919 0.32010 Eigenvalues --- 0.32081 0.32616 0.34086 0.34570 0.34694 Eigenvalues --- 0.34790 0.34806 0.35003 0.35113 0.35377 Eigenvalues --- 0.35515 0.35544 0.35589 0.35625 0.35696 Eigenvalues --- 0.35720 0.35756 0.35787 0.36033 0.36216 Eigenvalues --- 0.36472 0.40556 0.42345 0.42709 0.42904 Eigenvalues --- 0.43355 0.44112 0.45349 0.46177 0.46580 Eigenvalues --- 0.46927 0.47132 0.47698 0.48021 0.48135 Eigenvalues --- 0.48815 0.49465 0.49717 0.51128 0.52531 Eigenvalues --- 0.53011 0.54345 0.55538 0.56574 0.61554 Eigenvalues --- 0.64915 0.66368 1.30308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.80195544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64049 0.35951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44700 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 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0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.597170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750003 -1.737091 2.564724 2 9 0 -3.544770 -1.107363 1.738460 3 9 0 -7.011353 -1.099616 -1.401397 4 8 0 -0.866048 0.263478 -1.274702 5 7 0 -2.120248 2.042326 0.700326 6 7 0 1.542522 -1.025603 0.240065 7 7 0 -1.828651 2.733618 -0.426339 8 7 0 -3.467560 3.764091 0.718058 9 7 0 8.636027 0.981180 -1.648099 10 6 0 -1.556168 -0.220564 -0.145408 11 6 0 -0.890706 -1.571315 0.260454 12 6 0 -1.423950 0.804098 1.004479 13 6 0 -3.034907 -0.459612 -0.480262 14 6 0 -0.808305 -2.532563 -0.929263 15 6 0 0.475828 -1.395624 0.874099 16 6 0 -3.959172 -0.888791 0.467922 17 6 0 -3.520977 -0.258241 -1.770968 18 6 0 2.648808 -0.981810 1.064795 19 6 0 -5.295038 -1.111715 0.193898 20 6 0 -4.854983 -0.468475 -2.098792 21 6 0 -3.099345 2.671315 1.364273 22 6 0 2.405617 -1.334685 2.360986 23 6 0 -5.718583 -0.891575 -1.105062 24 6 0 3.945434 -0.568352 0.497400 25 6 0 -2.664419 3.753307 -0.371659 26 6 0 5.125010 -0.624040 1.248540 27 6 0 4.006334 -0.107687 -0.821917 28 6 0 6.332189 -0.226158 0.702687 29 6 0 5.208919 0.291824 -1.378936 30 6 0 6.379043 0.235000 -0.616888 31 6 0 7.627755 0.647657 -1.187534 32 1 0 -1.534391 -2.011855 1.025320 33 1 0 -0.367346 1.031229 1.152850 34 1 0 -1.840857 0.414376 1.931290 35 1 0 -0.152131 -2.126618 -1.698687 36 1 0 -1.796703 -2.698736 -1.361688 37 1 0 -0.410333 -3.496120 -0.604046 38 1 0 -1.061909 1.216688 -1.354018 39 1 0 -2.822836 0.065045 -2.532461 40 1 0 -5.975417 -1.444159 0.967255 41 1 0 -5.224044 -0.310132 -3.104688 42 1 0 -3.501590 2.306770 2.298594 43 1 0 3.091886 -1.375293 3.193032 44 1 0 -2.689570 4.510785 -1.142081 45 1 0 5.107721 -0.987259 2.269401 46 1 0 3.094603 -0.066102 -1.404053 47 1 0 7.240161 -0.273736 1.292418 48 1 0 5.246051 0.648924 -2.401596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418636 0.000000 3 F 8.739286 4.677174 0.000000 4 O 4.621157 4.258392 6.295939 0.000000 5 N 5.098855 3.609367 6.181581 2.939057 0.000000 6 N 2.557018 5.304000 8.710261 3.123693 4.799991 7 N 5.965161 4.731232 6.519572 2.783508 1.353620 8 N 7.173633 4.977775 6.380141 4.795128 2.186329 9 N 9.344852 12.814157 15.787054 9.536454 11.060678 10 C 3.868216 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359762 2.392442 3.842352 12 C 3.690268 2.947929 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913775 14 C 3.907562 4.078748 6.383890 2.817891 5.030544 15 C 1.746420 4.122551 7.830925 3.028300 4.311533 16 C 5.224224 1.354168 3.585332 3.732543 3.468012 17 C 6.263105 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231372 9.970691 4.402067 5.658810 19 C 6.523375 2.334337 2.343256 4.864555 4.503746 20 C 7.400921 4.104795 2.352579 4.138416 4.649512 21 C 5.974329 3.823196 6.096938 4.213014 1.339807 22 C 1.715954 5.987179 10.143476 5.145497 5.886039 23 C 7.484973 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611433 11.132782 5.194482 6.606763 25 C 7.101063 5.371568 6.595988 4.028465 2.091107 26 C 4.702330 8.697052 12.431397 6.561037 7.739755 27 C 4.972724 8.035799 11.077416 4.907432 6.668943 28 C 6.075434 9.970139 13.536624 7.480937 8.751555 29 C 6.288949 9.396965 12.299254 6.075927 7.816923 30 C 6.760022 10.287452 13.479590 7.274949 8.788597 31 C 8.189623 11.681902 14.744564 8.502933 10.026599 32 H 2.768342 2.316959 6.059558 3.303623 4.109165 33 H 3.302340 3.874602 7.430175 2.594447 2.073587 34 H 3.426749 2.292639 6.335061 3.354312 2.059989 35 H 4.375185 4.935875 6.942048 2.530218 5.197004 36 H 4.777780 3.898605 5.454478 3.106187 5.180179 37 H 3.805478 4.584560 7.067706 3.846041 5.941346 38 H 5.231097 4.596654 6.384621 0.976351 2.453995 39 H 6.480291 4.487371 4.492150 2.334599 3.854113 40 H 6.918742 2.572204 2.608139 5.835071 5.204725 41 H 8.358689 5.187642 2.592095 4.761303 5.444790 42 H 5.873643 3.460046 6.132848 4.887696 2.128966 43 H 2.451548 6.799468 11.102262 6.189626 6.712679 44 H 8.037849 6.371222 7.086723 4.624114 3.132391 45 H 4.431611 8.669598 12.663306 7.057686 7.992742 46 H 4.903116 7.418955 10.158666 3.976444 6.005710 47 H 6.773650 10.826294 14.527366 8.519937 9.660849 48 H 7.111389 9.874368 12.421825 6.227055 8.113314 6 7 8 9 10 6 N 0.000000 7 N 5.093195 0.000000 8 N 6.947702 2.248898 0.000000 9 N 7.609873 10.680507 12.642789 0.000000 10 C 3.224679 2.979993 4.502940 10.372228 0.000000 11 C 2.493755 4.459134 5.942738 10.045718 1.559517 12 C 3.568206 2.435994 3.608315 10.405320 1.545850 13 C 4.668198 3.413895 4.411669 11.817379 1.534908 14 C 3.027315 5.387643 7.030872 10.102402 2.553246 15 C 1.294894 4.904325 6.495947 8.865637 2.559135 16 C 5.508110 4.296588 4.685463 12.907881 2.568488 17 C 5.502010 3.690964 4.730461 12.220639 2.550360 18 C 1.380567 6.006290 7.749436 6.860024 4.441385 19 C 6.838257 5.214126 5.233345 14.207313 3.858552 20 C 6.834377 4.712662 5.270123 13.576155 3.841790 21 C 6.039700 2.196551 1.321868 12.233148 3.608808 22 C 2.310578 6.499945 7.949272 7.762346 4.818611 23 C 7.385862 5.360435 5.483256 14.486439 4.323990 24 C 2.459530 6.715382 8.589018 5.385711 5.549935 25 C 6.396135 1.319570 1.353749 11.705301 4.131715 26 C 3.743327 7.901423 9.662782 4.826437 6.836960 27 C 2.835621 6.502042 8.556944 4.827242 5.604626 28 C 4.877914 8.754100 10.580992 3.505928 7.933818 29 C 4.218915 7.509806 9.577855 3.506100 6.895689 30 C 5.071038 8.581704 10.544769 2.591169 7.962249 31 C 6.470541 9.713612 11.681158 1.157571 9.283548 32 H 3.325163 4.971259 6.098615 10.933565 2.140047 33 H 2.951496 2.743606 4.155587 9.429134 2.160037 34 H 4.047349 3.307180 3.916463 11.085955 2.190176 35 H 2.800507 5.296365 7.178661 9.321625 2.831437 36 H 4.063915 5.512383 6.991798 11.066421 2.771016 37 H 3.260310 6.391623 7.987819 10.147556 3.500365 38 H 3.788407 1.936378 4.070616 9.705252 1.941835 39 H 5.285146 3.541954 4.966335 11.529395 2.717360 40 H 7.564615 6.049099 5.785958 15.040501 4.718577 41 H 7.581931 5.288352 5.856442 13.996096 4.713669 42 H 6.386338 3.225862 2.150125 12.831810 4.018113 43 H 3.353033 7.361704 8.692819 7.728326 5.838064 44 H 7.104401 2.100426 2.150102 11.873640 4.966248 45 H 4.102478 8.320168 9.925595 5.627655 7.129274 46 H 2.456160 5.747415 7.888961 5.644798 4.820551 47 H 5.842589 9.707814 11.458152 3.488538 8.913225 48 H 4.847530 7.635378 9.765425 3.488565 7.219182 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075140 0.000000 15 C 1.508258 2.909456 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818648 4.482309 17 C 3.573397 3.637195 1.393821 3.638626 4.925898 18 C 3.677314 4.447523 5.913079 4.281673 2.220235 19 C 4.428747 4.394621 2.447022 4.838499 5.817747 20 C 4.743184 4.798095 2.435651 4.690828 6.173754 21 C 4.908810 2.534344 3.634441 6.131029 5.437107 22 C 3.915861 4.591306 6.199818 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180210 6.522413 24 C 4.944727 5.565163 7.049313 5.337745 3.586704 25 C 5.647763 3.482866 4.230573 6.577860 6.158292 26 C 6.169480 6.707311 8.342664 6.602235 4.727625 27 C 5.224437 5.801299 7.058305 5.391873 4.123072 28 C 7.360382 7.830083 9.444382 7.679154 5.974445 29 C 6.585158 7.066685 8.326640 6.662308 5.506886 30 C 7.542000 7.989957 9.440531 7.708110 6.303168 31 C 8.921025 9.314653 10.743307 9.019290 7.718509 32 H 1.092440 2.818195 2.632068 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150934 2.584234 34 H 2.763593 1.088427 2.829345 4.234782 3.124226 35 H 2.166123 4.184940 3.545965 1.089664 2.747346 36 H 2.173305 4.243528 2.706241 1.091575 3.444016 37 H 2.164022 4.701771 4.015482 1.092057 2.717035 38 H 3.226266 2.421531 2.732426 3.781748 3.762090 39 H 3.769772 3.874665 2.128794 3.657342 4.961794 40 H 5.135175 5.076603 3.422168 5.610745 6.452101 41 H 5.629617 5.706792 3.420859 5.400966 7.035452 42 H 5.100027 2.872167 3.948759 6.410303 5.617541 43 H 4.949695 5.471041 7.202025 5.791725 3.495944 44 H 6.495765 4.466434 5.026142 7.293367 6.997885 45 H 6.352804 6.889973 8.610543 6.900636 4.854694 46 H 4.573723 5.193804 6.211211 4.641287 3.716932 47 H 8.298172 8.735644 10.428518 8.649622 6.869485 48 H 7.048104 7.490951 8.572903 6.996060 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635534 6.828714 0.000000 19 C 1.381782 2.781440 7.992497 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770557 4.311590 6.817350 4.527931 4.993332 22 C 6.655302 7.304539 1.365202 8.002879 8.564826 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911153 7.809542 1.474491 9.261408 9.175921 25 C 4.891867 4.334083 7.260517 5.559537 5.060139 26 C 9.121503 9.165387 2.508653 10.484631 10.527540 27 C 8.106978 7.588397 2.483274 9.410392 8.960108 28 C 10.315343 10.158980 3.777490 11.671995 11.535156 29 C 9.426485 8.755988 3.761400 10.713395 10.118220 30 C 10.455545 9.979258 4.268880 11.779439 11.353161 31 C 11.805002 11.200681 5.702461 13.114965 12.565623 32 H 2.729749 3.852390 4.308329 3.955247 4.813359 33 H 4.129990 4.489636 3.627294 5.458383 5.741183 34 H 2.885645 4.120914 4.780925 4.156783 5.109397 35 H 4.551919 3.852944 4.097886 5.573275 5.002634 36 H 3.361494 3.016064 5.347730 4.144493 3.856224 37 H 4.532277 4.639145 4.297106 5.493855 5.581740 38 H 4.018288 2.897633 4.945045 5.073153 4.216856 39 H 3.347142 1.082491 6.631368 3.863881 2.145305 40 H 2.150119 3.863748 8.637160 1.082366 3.407048 41 H 3.833835 2.163779 8.934066 3.395327 1.083100 42 H 3.711112 4.810508 7.082684 4.396844 5.373142 43 H 7.574981 8.343804 2.209195 8.910935 9.590540 44 H 5.775761 4.881633 7.971021 6.339227 5.513378 45 H 9.244651 9.555651 2.738131 10.608515 10.890626 46 H 7.344171 6.628532 2.670667 8.604233 7.990024 47 H 11.246473 11.188685 4.651205 12.611113 12.563071 48 H 9.763956 8.836369 4.628265 10.997772 10.167162 21 22 23 24 25 21 C 0.000000 22 C 6.880848 0.000000 23 C 5.064800 8.843780 0.000000 24 C 7.802296 2.535992 9.801305 0.000000 25 C 2.091251 7.685068 5.607203 7.944945 0.000000 26 C 8.860743 3.022855 11.099302 1.399540 9.080827 27 C 7.936810 3.768115 9.760567 1.398756 7.720684 28 C 9.888725 4.404175 12.203763 2.419884 9.895924 29 C 9.067217 4.948843 10.994805 2.420110 8.659441 30 C 9.985012 5.207664 12.159771 2.794542 9.706844 31 C 11.210601 6.617583 13.435057 4.228140 10.781444 32 H 4.949349 4.215000 4.827112 5.691299 6.038676 33 H 3.193493 3.840112 6.118094 4.646326 3.874323 34 H 2.645576 4.612634 5.095262 6.041768 4.138875 35 H 6.409989 4.863145 5.732635 4.903165 6.530400 36 H 6.161589 5.777407 4.325832 6.400538 6.584979 37 H 7.010158 4.625234 5.933986 5.362622 7.595334 38 H 3.695428 5.686343 5.117750 5.629174 3.157135 39 H 4.696130 7.296697 3.367186 7.442495 4.277551 40 H 5.036520 8.496835 2.160048 9.970511 6.306271 41 H 5.777109 9.441135 2.140363 9.855001 5.525637 42 H 1.080579 6.939681 5.170042 8.183446 3.150172 43 H 7.619104 1.079313 9.814884 2.940431 8.493799 44 H 3.135821 8.508932 6.193689 8.515210 1.080719 45 H 9.031077 2.725887 11.340415 2.160181 9.479152 46 H 7.315878 4.032310 8.856808 2.142823 6.987135 47 H 10.750995 5.063623 13.193130 3.402070 10.820672 48 H 9.376432 5.889394 11.147975 3.402579 8.736897 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520612 8.388543 33 H 5.737164 4.932131 6.831357 6.168581 7.019952 34 H 7.075858 6.484007 8.289658 7.789220 8.607680 35 H 6.228331 4.705065 7.171105 5.889988 7.028782 36 H 7.682953 6.378098 8.743807 7.617249 8.718048 37 H 6.505454 5.570986 7.606694 6.820921 7.747067 38 H 6.959853 5.265377 7.809259 6.338713 7.541541 39 H 8.828310 7.042256 9.714189 8.117336 9.400686 40 H 11.134235 10.228522 12.370557 11.558876 12.568285 41 H 11.231743 9.510621 12.167566 10.591850 11.879308 42 H 9.171177 8.481517 10.279390 9.667326 10.508053 43 H 2.911877 4.308464 4.245220 5.306976 5.283364 44 H 9.651381 8.140511 10.355381 8.957782 10.039816 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339434 3.261690 0.000000 34 H 9.971765 2.607931 1.776995 0.000000 35 H 8.275537 3.056800 4.260233 4.741854 0.000000 36 H 10.002454 2.497682 4.720022 4.531790 1.773557 37 H 9.062130 2.474143 4.856483 4.875070 1.772129 38 H 8.709866 4.038314 2.607911 3.470405 3.481981 39 H 10.552872 4.316412 4.532600 4.583818 3.554045 40 H 13.930725 4.477540 6.132899 4.634447 6.440781 41 H 13.029258 5.793649 6.596469 6.109987 5.567833 42 H 11.779986 4.913412 3.572565 2.544425 6.844856 43 H 6.622371 5.148459 4.681878 5.396931 5.917521 44 H 11.016942 6.969712 4.771450 5.191000 7.127659 45 H 4.579729 6.834851 5.941157 7.096594 6.686546 46 H 4.594105 5.578117 4.441507 5.976131 3.856659 47 H 2.673828 8.949032 7.719883 9.129434 8.186933 48 H 2.673286 8.049714 6.655109 8.309825 6.110490 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816385 0.000000 39 H 3.172089 4.713900 2.411612 0.000000 40 H 4.945664 6.135935 6.050700 4.946158 0.000000 41 H 4.526604 6.290910 4.766486 2.496798 4.293169 42 H 6.431126 7.187122 4.525693 5.368904 4.686336 43 H 6.811408 5.584017 6.681919 8.357021 9.336745 44 H 7.267918 8.342357 3.680390 4.659991 7.120916 45 H 7.986553 6.708204 7.486714 9.330539 11.168720 46 H 5.554947 4.968864 4.350247 6.025495 9.475622 47 H 9.725730 8.515303 8.840213 10.770719 13.271290 48 H 7.866933 7.239286 6.419513 8.091044 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245837 0.000000 43 H 10.485731 7.604705 0.000000 44 H 5.789354 4.165970 9.320105 0.000000 45 H 11.665535 9.218011 2.251057 10.132346 0.000000 46 H 8.494210 7.927791 4.779873 7.380594 4.288990 47 H 13.217121 11.093090 4.694034 11.287958 2.451716 48 H 10.537411 10.067844 6.327539 8.914843 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719195240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3036 267. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000735 -0.000003523 -0.000002418 2 9 0.000000500 -0.000002546 -0.000000433 3 9 -0.000000363 0.000001666 0.000000448 4 8 -0.000000301 0.000001738 0.000000730 5 7 0.000000164 -0.000000987 0.000003436 6 7 0.000000016 -0.000000334 -0.000001666 7 7 -0.000000214 0.000000450 0.000004509 8 7 -0.000000002 -0.000001117 0.000006247 9 7 -0.000000503 0.000002496 -0.000000819 10 6 -0.000000091 0.000000099 0.000000212 11 6 0.000000124 -0.000000419 -0.000001791 12 6 0.000000228 -0.000001441 0.000001613 13 6 -0.000000152 0.000000502 0.000000376 14 6 -0.000000178 0.000001227 -0.000003132 15 6 0.000000310 -0.000001212 -0.000002023 16 6 0.000000204 -0.000000758 -0.000000187 17 6 -0.000000447 0.000002291 0.000000735 18 6 0.000000427 -0.000001408 -0.000001870 19 6 0.000000082 -0.000000470 -0.000000016 20 6 -0.000000529 0.000002715 0.000000743 21 6 0.000000309 -0.000002100 0.000004604 22 6 0.000000657 -0.000003198 -0.000002428 23 6 -0.000000229 0.000001302 0.000000512 24 6 0.000000113 -0.000000593 -0.000001717 25 6 -0.000000156 0.000000416 0.000005932 26 6 0.000000337 -0.000001579 -0.000002121 27 6 -0.000000186 0.000001246 -0.000001118 28 6 0.000000204 -0.000000817 -0.000001864 29 6 -0.000000445 0.000002035 -0.000000875 30 6 -0.000000214 0.000000997 -0.000001221 31 6 -0.000000232 0.000001891 -0.000001071 32 1 0.000000351 -0.000001482 -0.000002240 33 1 0.000000271 -0.000001638 0.000001628 34 1 0.000000509 -0.000002732 0.000001192 35 1 -0.000000380 0.000002302 -0.000002775 36 1 -0.000000273 0.000001783 -0.000003112 37 1 -0.000000043 0.000000787 -0.000004591 38 1 -0.000000410 0.000001785 0.000002059 39 1 -0.000000683 0.000003367 0.000000956 40 1 0.000000317 -0.000001549 -0.000000264 41 1 -0.000000818 0.000004076 0.000001077 42 1 0.000000545 -0.000003288 0.000004221 43 1 0.000000906 -0.000004326 -0.000002586 44 1 -0.000000461 0.000001465 0.000007062 45 1 0.000000655 -0.000003019 -0.000002591 46 1 -0.000000357 0.000002035 -0.000000788 47 1 0.000000367 -0.000001613 -0.000002189 48 1 -0.000000662 0.000003478 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007062 RMS 0.000001922 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 0.000000037 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= -4.09D-11 DEPred=-1.60D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00283 0.00298 0.00382 0.00526 Eigenvalues --- 0.00663 0.01019 0.01295 0.01524 0.01601 Eigenvalues --- 0.01843 0.01866 0.01995 0.02110 0.02124 Eigenvalues --- 0.02173 0.02180 0.02197 0.02213 0.02220 Eigenvalues --- 0.02231 0.02236 0.02251 0.02253 0.02270 Eigenvalues --- 0.02283 0.02304 0.02314 0.02334 0.02510 Eigenvalues --- 0.02533 0.02759 0.02959 0.03906 0.04602 Eigenvalues --- 0.04966 0.05022 0.05501 0.05585 0.05684 Eigenvalues --- 0.05730 0.05903 0.06715 0.06764 0.07233 Eigenvalues --- 0.07765 0.08250 0.08557 0.09385 0.12537 Eigenvalues --- 0.14749 0.14835 0.15566 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16088 0.16104 0.16637 0.17187 Eigenvalues --- 0.18037 0.19169 0.20550 0.21978 0.22280 Eigenvalues --- 0.22805 0.22926 0.23312 0.23858 0.24100 Eigenvalues --- 0.24203 0.24627 0.24847 0.24869 0.25018 Eigenvalues --- 0.25089 0.25810 0.26073 0.26616 0.27585 Eigenvalues --- 0.28430 0.29027 0.29511 0.30896 0.32030 Eigenvalues --- 0.32080 0.32584 0.34061 0.34568 0.34696 Eigenvalues --- 0.34792 0.34830 0.35012 0.35098 0.35343 Eigenvalues --- 0.35515 0.35544 0.35565 0.35625 0.35682 Eigenvalues --- 0.35710 0.35757 0.35790 0.36026 0.36212 Eigenvalues --- 0.36498 0.40469 0.42275 0.42495 0.42864 Eigenvalues --- 0.43353 0.44179 0.45337 0.46145 0.46553 Eigenvalues --- 0.46877 0.47137 0.47704 0.47974 0.48127 Eigenvalues --- 0.48806 0.49471 0.49579 0.51179 0.52484 Eigenvalues --- 0.52967 0.54329 0.55362 0.56561 0.61560 Eigenvalues --- 0.65006 0.66455 1.30069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.23751447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25195915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 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2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A51 2.06718 -0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 -0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D4 3.13182 0.00000 0.00000 -0.00001 -0.00001 3.13182 D5 -2.81663 -0.00000 0.00000 0.00000 0.00000 -2.81663 D6 -0.73525 0.00000 0.00000 0.00000 0.00000 -0.73525 D7 1.38508 0.00000 0.00000 0.00000 0.00000 1.38508 D8 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11692 D9 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D10 -0.97696 -0.00000 0.00000 -0.00001 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D47 1.13917 -0.00000 0.00000 0.00000 0.00000 1.13917 D48 -3.09707 -0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04883 0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 -0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15569 -0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 0.00000 0.00000 -0.00001 -0.00001 1.12582 D55 -0.97757 0.00000 0.00000 -0.00001 -0.00001 -0.97758 D56 -3.06613 0.00000 0.00000 -0.00001 -0.00001 -3.06613 D57 -1.07460 -0.00000 0.00000 -0.00000 -0.00000 -1.07461 D58 3.10519 -0.00000 0.00000 -0.00001 -0.00001 3.10518 D59 1.01663 -0.00000 0.00000 -0.00001 -0.00001 1.01663 D60 -3.11870 0.00000 0.00000 -0.00001 -0.00001 -3.11871 D61 1.06109 -0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02746 0.00000 0.00000 -0.00001 -0.00001 -1.02747 D63 1.94311 0.00000 0.00000 0.00000 0.00000 1.94312 D64 -1.22959 0.00000 0.00000 0.00000 0.00000 -1.22959 D65 -2.15644 0.00000 0.00000 0.00000 0.00000 -2.15643 D66 0.95405 -0.00000 0.00000 -0.00000 -0.00000 0.95404 D67 -0.09504 0.00000 0.00000 0.00000 0.00000 -0.09503 D68 3.01544 -0.00000 0.00000 -0.00000 -0.00000 3.01544 D69 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D71 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 -0.00000 0.00000 0.00001 0.00001 -3.13401 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 0.00295 0.00000 0.00000 0.00001 0.00001 0.00296 D89 -3.03543 0.00000 0.00000 0.00010 0.00010 -3.03534 D90 0.10676 0.00000 0.00000 0.00010 0.00010 0.10686 D91 0.11096 0.00000 0.00000 0.00010 0.00010 0.11106 D92 -3.03003 0.00000 0.00000 0.00010 0.00010 -3.02993 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01243 0.00000 0.00000 0.00001 0.00001 0.01244 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00001 0.00001 -3.12975 D105 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 -0.00001 -0.00001 3.13199 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.894869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737067 2.564744 2 9 0 -3.544777 -1.107346 1.738466 3 9 0 -7.011343 -1.099636 -1.401409 4 8 0 -0.866042 0.263471 -1.274695 5 7 0 -2.120254 2.042334 0.700311 6 7 0 1.542522 -1.025599 0.240077 7 7 0 -1.828647 2.733619 -0.426354 8 7 0 -3.467578 3.764089 0.718014 9 7 0 8.636022 0.981182 -1.648109 10 6 0 -1.556167 -0.220563 -0.145400 11 6 0 -0.890705 -1.571310 0.260476 12 6 0 -1.423955 0.804109 1.004478 13 6 0 -3.034904 -0.459615 -0.480259 14 6 0 -0.808305 -2.532571 -0.929230 15 6 0 0.475830 -1.395613 0.874117 16 6 0 -3.959173 -0.888787 0.467923 17 6 0 -3.520967 -0.258257 -1.770970 18 6 0 2.648811 -0.981804 1.064803 19 6 0 -5.295037 -1.111716 0.193895 20 6 0 -4.854972 -0.468497 -2.098798 21 6 0 -3.099364 2.671320 1.364241 22 6 0 2.405623 -1.334667 2.360998 23 6 0 -5.718575 -0.891589 -1.105068 24 6 0 3.945435 -0.568351 0.497402 25 6 0 -2.664422 3.753303 -0.371693 26 6 0 5.125031 -0.624145 1.248502 27 6 0 4.006314 -0.107583 -0.821880 28 6 0 6.332209 -0.226263 0.702646 29 6 0 5.208896 0.291930 -1.378901 30 6 0 6.379041 0.235002 -0.616892 31 6 0 7.627751 0.647659 -1.187542 32 1 0 -1.534390 -2.011841 1.025347 33 1 0 -0.367352 1.031244 1.152852 34 1 0 -1.840865 0.414395 1.931291 35 1 0 -0.152136 -2.126633 -1.698661 36 1 0 -1.796705 -2.698753 -1.361649 37 1 0 -0.410329 -3.496123 -0.604005 38 1 0 -1.061902 1.216680 -1.354019 39 1 0 -2.822824 0.065023 -2.532463 40 1 0 -5.975419 -1.444153 0.967252 41 1 0 -5.224027 -0.310164 -3.104698 42 1 0 -3.501619 2.306778 2.298560 43 1 0 3.091894 -1.375263 3.193044 44 1 0 -2.689569 4.510775 -1.142120 45 1 0 5.107758 -0.987454 2.269331 46 1 0 3.094567 -0.065917 -1.403986 47 1 0 7.240197 -0.273925 1.292346 48 1 0 5.246012 0.649112 -2.401534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098862 3.609365 6.181582 2.939056 0.000000 6 N 2.557018 5.304004 8.710256 3.123686 4.799996 7 N 5.965163 4.731233 6.519580 2.783509 1.353619 8 N 7.173644 4.977766 6.380128 4.795123 2.186329 9 N 9.344850 12.814161 15.787043 9.536444 11.060678 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842352 12 C 3.690275 2.947928 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131612 2.420319 2.913774 14 C 3.907560 4.078743 6.383881 2.817894 5.030543 15 C 1.746420 4.122557 7.830925 3.028296 4.311535 16 C 5.224235 1.354168 3.585332 3.732543 3.468010 17 C 6.263109 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231381 9.970690 4.402062 5.658820 19 C 6.523386 2.334337 2.343256 4.864555 4.503746 20 C 7.400926 4.104794 2.352579 4.138416 4.649513 21 C 5.974341 3.823186 6.096926 4.213009 1.339807 22 C 1.715954 5.987193 10.143481 5.145493 5.886049 23 C 7.484981 3.585755 1.342516 4.990994 4.981488 24 C 3.981275 7.611441 11.132778 5.194474 6.606771 25 C 7.101068 5.371565 6.595988 4.028463 2.091107 26 C 4.702330 8.697075 12.431400 6.561047 7.739818 27 C 4.972722 8.035786 11.077400 4.907399 6.668886 28 C 6.075434 9.970159 13.536625 7.480944 8.751609 29 C 6.288946 9.396954 12.299236 6.075898 7.816872 30 C 6.760020 10.287457 13.479582 7.274939 8.788600 31 C 8.189622 11.681906 14.744553 8.502924 10.026600 32 H 2.768343 2.316960 6.059561 3.303624 4.109163 33 H 3.302345 3.874601 7.430176 2.594446 2.073587 34 H 3.426760 2.292639 6.335063 3.354312 2.059989 35 H 4.375186 4.935869 6.942032 2.530218 5.197003 36 H 4.777777 3.898596 5.454467 3.106198 5.180180 37 H 3.805474 4.584560 7.067701 3.846043 5.941345 38 H 5.231095 4.596654 6.384624 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334600 3.854114 40 H 6.918754 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761303 5.444792 42 H 5.873659 3.460030 6.132829 4.887690 2.128966 43 H 2.451549 6.799484 11.102269 6.189620 6.712687 44 H 8.037853 6.371220 7.086725 4.624113 3.132391 45 H 4.431610 8.669634 12.663315 7.057707 7.992847 46 H 4.903113 7.418926 10.158642 3.976384 6.005593 47 H 6.773650 10.826323 14.527372 8.519953 9.660932 48 H 7.111386 9.874346 12.421801 6.227013 8.113223 6 7 8 9 10 6 N 0.000000 7 N 5.093195 0.000000 8 N 6.947707 2.248898 0.000000 9 N 7.609873 10.680497 12.642795 0.000000 10 C 3.224678 2.979995 4.502935 10.372225 0.000000 11 C 2.493754 4.459135 5.942734 10.045718 1.559517 12 C 3.568211 2.435994 3.608315 10.405322 1.545850 13 C 4.668196 3.413899 4.411659 11.817373 1.534907 14 C 3.027314 5.387647 7.030865 10.102404 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559134 16 C 5.508110 4.296592 4.685452 12.907878 2.568487 17 C 5.502004 3.690971 4.730450 12.220626 2.550360 18 C 1.380567 6.006292 7.749450 6.860023 4.441386 19 C 6.838257 5.214132 5.233333 14.207308 3.858552 20 C 6.834371 4.712670 5.270111 13.576141 3.841790 21 C 6.039707 2.196551 1.321868 12.233156 3.608803 22 C 2.310579 6.499948 7.949289 7.762343 4.818614 23 C 7.385859 5.360442 5.483243 14.486430 4.323989 24 C 2.459529 6.715382 8.589032 5.385711 5.549934 25 C 6.396136 1.319570 1.353749 11.705296 4.131713 26 C 3.743322 7.901478 9.662864 4.826437 6.836976 27 C 2.835626 6.501971 8.556879 4.827242 5.604603 28 C 4.877910 8.754148 10.581066 3.505928 7.933831 29 C 4.218919 7.509741 9.577795 3.506100 6.895669 30 C 5.071038 8.581697 10.544778 2.591170 7.962246 31 C 6.470541 9.713603 11.681164 1.157571 9.283545 32 H 3.325163 4.971259 6.098609 10.933565 2.140047 33 H 2.951505 2.743603 4.155590 9.429138 2.160037 34 H 4.047357 3.307180 3.916463 11.085961 2.190177 35 H 2.800508 5.296367 7.178654 9.321631 2.831435 36 H 4.063915 5.512392 6.991790 11.066426 2.771019 37 H 3.260304 6.391625 7.987814 10.147555 3.500365 38 H 3.788401 1.936379 4.070613 9.705240 1.941836 39 H 5.285137 3.541961 4.966326 11.529379 2.717360 40 H 7.564616 6.049103 5.785946 15.040499 4.718576 41 H 7.581923 5.288360 5.856430 13.996078 4.713669 42 H 6.386348 3.225862 2.150125 12.831825 4.018106 43 H 3.353033 7.361703 8.692835 7.728321 5.838066 44 H 7.104400 2.100426 2.150102 11.873629 4.966247 45 H 4.102467 8.320266 9.925731 5.627657 7.129302 46 H 2.456171 5.747278 7.888826 5.644798 4.820506 47 H 5.842584 9.707893 11.458267 3.488538 8.913247 48 H 4.847536 7.635267 9.765312 3.488565 7.219149 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482311 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447533 5.913079 4.281670 2.220235 19 C 4.428746 4.394622 2.447022 4.838491 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173752 21 C 4.908806 2.534344 3.634431 6.131022 5.437110 22 C 3.915862 4.591316 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180202 6.522413 24 C 4.944726 5.565171 7.049310 5.337742 3.586703 25 C 5.647762 3.482865 4.230570 6.577859 6.158292 26 C 6.169473 6.707360 8.342675 6.602203 4.727621 27 C 5.224441 5.801257 7.058284 5.391906 4.123074 28 C 7.360377 7.830124 9.444391 7.679129 5.974442 29 C 6.585162 7.066650 8.326621 6.662336 5.506888 30 C 7.541999 7.989961 9.440526 7.708110 6.303167 31 C 8.921024 9.314656 10.743301 9.019292 7.718509 32 H 1.092440 2.818193 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763594 1.088427 2.829346 4.234781 3.124231 35 H 2.166123 4.184942 3.545956 1.089664 2.747348 36 H 2.173305 4.243530 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781751 3.762086 39 H 3.769772 3.874666 2.128794 3.657340 4.961790 40 H 5.135175 5.076603 3.422168 5.610737 6.452104 41 H 5.629615 5.706793 3.420859 5.400959 7.035449 42 H 5.100021 2.872167 3.948745 6.410293 5.617546 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997884 45 H 6.352791 6.890053 8.610564 6.900579 4.854686 46 H 4.573733 5.193716 6.211174 4.641356 3.716938 47 H 8.298165 8.735706 10.428534 8.649582 6.869481 48 H 7.048111 7.490888 8.572873 6.996109 6.137217 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770546 4.311579 6.817366 4.527918 4.993320 22 C 6.655311 7.304539 1.365201 8.002887 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809535 1.474491 9.261408 9.175913 25 C 4.891864 4.334082 7.260524 5.559535 5.060138 26 C 9.121518 9.165390 2.508652 10.484643 10.527540 27 C 8.106963 7.588374 2.483274 9.410377 8.960087 28 C 10.315356 10.158980 3.777489 11.672004 11.535154 29 C 9.426470 8.755966 3.761399 10.713380 10.118198 30 C 10.455543 9.979247 4.268879 11.779436 11.353149 31 C 11.805000 11.200669 5.702460 13.114961 12.565610 32 H 2.729751 3.852393 4.308330 3.955250 4.813362 33 H 4.129990 4.489636 3.627306 5.458383 5.741183 34 H 2.885647 4.120915 4.780937 4.156785 5.109399 35 H 4.551909 3.852931 4.097886 5.573262 5.002618 36 H 3.361484 3.016064 5.347728 4.144482 3.856219 37 H 4.532276 4.639143 4.297098 5.493852 5.581736 38 H 4.018289 2.897635 4.945040 5.073154 4.216859 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711094 4.810494 7.082704 4.396824 5.373125 43 H 7.574991 8.343804 2.209195 8.910946 9.590542 44 H 5.775760 4.881634 7.971024 6.339227 5.513380 45 H 9.244676 9.555661 2.738128 10.608535 10.890632 46 H 7.344141 6.628496 2.670668 8.604206 7.989994 47 H 11.246494 11.188691 4.651204 12.611129 12.563074 48 H 9.763931 8.836337 4.628264 10.997749 10.167132 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064788 8.843785 0.000000 24 C 7.802312 2.535991 9.801300 0.000000 25 C 2.091251 7.685076 5.607203 7.944950 0.000000 26 C 8.860821 3.022858 11.099307 1.399540 9.080896 27 C 7.936755 3.768111 9.760549 1.398756 7.720611 28 C 9.888794 4.404176 12.203765 2.419884 9.895985 29 C 9.067167 4.948839 10.994787 2.420109 8.659372 30 C 9.985023 5.207661 12.159763 2.794542 9.706843 31 C 11.210610 6.617580 13.435048 4.228140 10.781441 32 H 4.949342 4.215001 4.827115 5.691298 6.038674 33 H 3.193497 3.840122 6.118095 4.646337 3.874323 34 H 2.645576 4.612649 5.095264 6.041779 4.138875 35 H 6.409982 4.863145 5.732620 4.903165 6.530396 36 H 6.161580 5.777404 4.325822 6.400536 6.584981 37 H 7.010153 4.625226 5.933982 5.362613 7.595333 38 H 3.695425 5.686340 5.117752 5.629167 3.157134 39 H 4.696122 7.296694 3.367186 7.442484 4.277550 40 H 5.036508 8.496846 2.160048 9.970514 6.306269 41 H 5.777098 9.441134 2.140363 9.854990 5.525637 42 H 1.080579 6.939706 5.170023 8.183467 3.150172 43 H 7.619122 1.079313 9.814891 2.940429 8.493805 44 H 3.135821 8.508937 6.193690 8.515212 1.080719 45 H 9.031205 2.725893 11.340426 2.160180 9.479271 46 H 7.315759 4.032304 8.856780 2.142824 6.986990 47 H 10.751100 5.063625 13.193138 3.402070 10.820771 48 H 9.376336 5.889389 11.147949 3.402579 8.736774 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806129 6.143114 8.073153 7.520617 8.388543 33 H 5.737223 4.932083 6.831407 6.168542 7.019958 34 H 7.075908 6.483973 8.289701 7.789192 8.607687 35 H 6.228301 4.705105 7.171082 5.890022 7.028785 36 H 7.682924 6.378130 8.743784 7.617278 8.718051 37 H 6.505401 5.571032 7.606650 6.820960 7.747064 38 H 6.959878 5.265326 7.809278 6.338667 7.541531 39 H 8.828309 7.042230 9.714185 8.117310 9.400671 40 H 11.134250 10.228509 12.370569 11.558864 12.568284 41 H 11.231738 9.510599 12.167559 10.591826 11.879292 42 H 9.171260 8.481469 10.279465 9.667285 10.508070 43 H 2.911883 4.308455 4.245223 5.306968 5.283360 44 H 9.651448 8.140432 10.355441 8.957705 10.039810 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339439 3.261687 0.000000 34 H 9.971771 2.607928 1.776995 0.000000 35 H 8.275541 3.056799 4.260238 4.741855 0.000000 36 H 10.002458 2.497680 4.720025 4.531787 1.773557 37 H 9.062128 2.474145 4.856484 4.875070 1.772128 38 H 8.709855 4.038314 2.607909 3.470405 3.481981 39 H 10.552857 4.316414 4.532601 4.583820 3.554033 40 H 13.930723 4.477542 6.132899 4.634449 6.440769 41 H 13.029241 5.793651 6.596469 6.109989 5.567816 42 H 11.780002 4.913403 3.572570 2.544425 6.844847 43 H 6.622366 5.148461 4.681884 5.396944 5.917522 44 H 11.016933 6.969711 4.771449 5.191000 7.127657 45 H 4.579730 6.834838 5.941254 7.096676 6.686493 46 H 4.594105 5.578129 4.441404 5.976057 3.856743 47 H 2.673828 8.949024 7.719957 9.129498 8.186895 48 H 2.673286 8.049723 6.655039 8.309771 6.110548 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816387 0.000000 39 H 3.172094 4.713899 2.411616 0.000000 40 H 4.945650 6.135932 6.050702 4.946158 0.000000 41 H 4.526600 6.290906 4.766489 2.496797 4.293170 42 H 6.431111 7.187114 4.525689 5.368893 4.686315 43 H 6.811407 5.584012 6.681914 8.357017 9.336759 44 H 7.267922 8.342357 3.680389 4.659992 7.120916 45 H 7.986500 6.708111 7.486761 9.330545 11.168742 46 H 5.555012 4.968961 4.350148 6.025456 9.475598 47 H 9.725692 8.515236 8.840249 10.770721 13.271309 48 H 7.866983 7.239356 6.419439 8.091008 11.901723 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485730 7.604731 0.000000 44 H 5.789357 4.165970 9.320108 0.000000 45 H 11.665535 9.218144 2.251077 10.132465 0.000000 46 H 8.494180 7.927685 4.779862 7.380441 4.288989 47 H 13.217118 11.093201 4.694040 11.288057 2.451718 48 H 10.537380 10.067759 6.327528 8.914708 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721559908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003492 -0.000002500 2 9 0.000000483 -0.000002550 -0.000000415 3 9 -0.000000266 0.000001680 0.000000502 4 8 -0.000000299 0.000001624 0.000000679 5 7 0.000000183 -0.000001203 0.000003575 6 7 0.000000135 -0.000000186 -0.000001664 7 7 -0.000000114 0.000000477 0.000004300 8 7 0.000000156 -0.000001170 0.000006213 9 7 -0.000000436 0.000002534 -0.000000872 10 6 -0.000000009 0.000000181 0.000000244 11 6 0.000000039 -0.000000350 -0.000001757 12 6 0.000000291 -0.000001416 0.000001644 13 6 -0.000000159 0.000000561 0.000000138 14 6 -0.000000120 0.000001127 -0.000003262 15 6 0.000000392 -0.000001366 -0.000001896 16 6 0.000000038 -0.000000826 0.000000004 17 6 -0.000000480 0.000002290 0.000000707 18 6 0.000000161 -0.000001476 -0.000001988 19 6 0.000000218 -0.000000468 0.000000112 20 6 -0.000000557 0.000002700 0.000000811 21 6 0.000000230 -0.000001952 0.000004552 22 6 0.000000735 -0.000003266 -0.000002285 23 6 -0.000000344 0.000001334 0.000000273 24 6 0.000000202 -0.000000554 -0.000001682 25 6 -0.000000407 0.000000478 0.000006133 26 6 0.000000483 -0.000001583 -0.000002092 27 6 -0.000000205 0.000001314 -0.000001330 28 6 0.000000115 -0.000000814 -0.000001823 29 6 -0.000000311 0.000001975 -0.000000748 30 6 -0.000000085 0.000001106 -0.000001430 31 6 -0.000000542 0.000001754 -0.000000888 32 1 0.000000372 -0.000001447 -0.000002230 33 1 0.000000287 -0.000001643 0.000001643 34 1 0.000000488 -0.000002765 0.000001152 35 1 -0.000000383 0.000002326 -0.000002746 36 1 -0.000000252 0.000001802 -0.000003093 37 1 -0.000000074 0.000000809 -0.000004571 38 1 -0.000000433 0.000001807 0.000002102 39 1 -0.000000630 0.000003378 0.000000994 40 1 0.000000297 -0.000001563 -0.000000271 41 1 -0.000000842 0.000004078 0.000001075 42 1 0.000000528 -0.000003268 0.000004211 43 1 0.000000919 -0.000004315 -0.000002617 44 1 -0.000000426 0.000001454 0.000007039 45 1 0.000000634 -0.000002958 -0.000002585 46 1 -0.000000346 0.000001975 -0.000000772 47 1 0.000000357 -0.000001566 -0.000002171 48 1 -0.000000679 0.000003435 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007039 RMS 0.000001921 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 0.000000040 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= 2.82D-11 DEPred=-2.89D-11 R=-9.74D-01 Trust test=-9.74D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00265 0.00287 0.00356 0.00533 Eigenvalues --- 0.00671 0.01018 0.01300 0.01532 0.01591 Eigenvalues --- 0.01843 0.01865 0.01995 0.02112 0.02124 Eigenvalues --- 0.02173 0.02180 0.02199 0.02214 0.02220 Eigenvalues --- 0.02230 0.02237 0.02251 0.02253 0.02269 Eigenvalues --- 0.02282 0.02305 0.02314 0.02335 0.02514 Eigenvalues --- 0.02533 0.02764 0.02961 0.03912 0.04599 Eigenvalues --- 0.04963 0.05044 0.05505 0.05589 0.05685 Eigenvalues --- 0.05728 0.05898 0.06719 0.06774 0.07227 Eigenvalues --- 0.07782 0.08266 0.08531 0.09387 0.12643 Eigenvalues --- 0.14747 0.15176 0.15581 0.15966 0.15996 Eigenvalues --- 0.16000 0.16003 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16089 0.16106 0.16641 0.17205 Eigenvalues --- 0.18182 0.19226 0.20564 0.21977 0.22314 Eigenvalues --- 0.22786 0.23136 0.23316 0.23966 0.24112 Eigenvalues --- 0.24205 0.24627 0.24849 0.24858 0.25018 Eigenvalues --- 0.25103 0.25812 0.26084 0.26650 0.27594 Eigenvalues --- 0.28527 0.29112 0.29524 0.30901 0.32016 Eigenvalues --- 0.32116 0.32583 0.34044 0.34569 0.34699 Eigenvalues --- 0.34791 0.34825 0.35011 0.35129 0.35360 Eigenvalues --- 0.35515 0.35545 0.35576 0.35627 0.35707 Eigenvalues --- 0.35726 0.35761 0.35792 0.36032 0.36212 Eigenvalues --- 0.36471 0.40540 0.42349 0.42843 0.42905 Eigenvalues --- 0.43397 0.44151 0.45333 0.46203 0.46619 Eigenvalues --- 0.46904 0.47136 0.47708 0.47996 0.48140 Eigenvalues --- 0.48813 0.49562 0.49730 0.51154 0.52551 Eigenvalues --- 0.53177 0.54363 0.55506 0.56554 0.61576 Eigenvalues --- 0.64940 0.66501 1.30107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.29229981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53850 0.46150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 -0.00000 0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 0.00000 1.98291 A37 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 0.00000 2.04415 A41 2.16108 -0.00000 -0.00000 0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 -0.00000 0.00000 2.11247 A50 2.12601 -0.00000 -0.00000 0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 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 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.511926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737071 2.564739 2 9 0 -3.544777 -1.107355 1.738462 3 9 0 -7.011343 -1.099631 -1.401415 4 8 0 -0.866042 0.263480 -1.274692 5 7 0 -2.120257 2.042331 0.700323 6 7 0 1.542523 -1.025598 0.240073 7 7 0 -1.828651 2.733623 -0.426339 8 7 0 -3.467584 3.764084 0.718035 9 7 0 8.636027 0.981167 -1.648114 10 6 0 -1.556167 -0.220560 -0.145400 11 6 0 -0.890705 -1.571309 0.260470 12 6 0 -1.423957 0.804106 1.004484 13 6 0 -3.034904 -0.459612 -0.480260 14 6 0 -0.808304 -2.532564 -0.929241 15 6 0 0.475831 -1.395614 0.874112 16 6 0 -3.959173 -0.888790 0.467920 17 6 0 -3.520967 -0.258248 -1.770970 18 6 0 2.648811 -0.981803 1.064800 19 6 0 -5.295036 -1.111718 0.193890 20 6 0 -4.854972 -0.468487 -2.098800 21 6 0 -3.099368 2.671312 1.364256 22 6 0 2.405623 -1.334669 2.360994 23 6 0 -5.718575 -0.891585 -1.105073 24 6 0 3.945436 -0.568351 0.497400 25 6 0 -2.664428 3.753306 -0.371672 26 6 0 5.125024 -0.624097 1.248517 27 6 0 4.006324 -0.107633 -0.821899 28 6 0 6.332202 -0.226218 0.702661 29 6 0 5.208908 0.291875 -1.378921 30 6 0 6.379044 0.234994 -0.616895 31 6 0 7.627755 0.647648 -1.187545 32 1 0 -1.534389 -2.011844 1.025339 33 1 0 -0.367354 1.031241 1.152859 34 1 0 -1.840866 0.414387 1.931295 35 1 0 -0.152133 -2.126622 -1.698669 36 1 0 -1.796703 -2.698743 -1.361662 37 1 0 -0.410328 -3.496117 -0.604020 38 1 0 -1.061904 1.216689 -1.354012 39 1 0 -2.822824 0.065037 -2.532461 40 1 0 -5.975419 -1.444160 0.967245 41 1 0 -5.224027 -0.310149 -3.104699 42 1 0 -3.501622 2.306765 2.298573 43 1 0 3.091893 -1.375270 3.193040 44 1 0 -2.689576 4.510782 -1.142095 45 1 0 5.107744 -0.987363 2.269362 46 1 0 3.094584 -0.066003 -1.404018 47 1 0 7.240184 -0.273843 1.292374 48 1 0 5.246031 0.649018 -2.401567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621152 4.258392 6.295939 0.000000 5 N 5.098857 3.609364 6.181581 2.939057 0.000000 6 N 2.557018 5.304005 8.710257 3.123687 4.799998 7 N 5.965159 4.731232 6.519579 2.783510 1.353620 8 N 7.173639 4.977765 6.380127 4.795124 2.186329 9 N 9.344851 12.814164 15.787044 9.536448 11.060691 10 C 3.868217 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842352 12 C 3.690271 2.947929 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913774 14 C 3.907562 4.078743 6.383881 2.817895 5.030544 15 C 1.746420 4.122557 7.830925 3.028296 4.311536 16 C 5.224233 1.354168 3.585332 3.732543 3.468010 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231381 9.970690 4.402062 5.658820 19 C 6.523385 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352578 4.138416 4.649512 21 C 5.974336 3.823185 6.096925 4.213010 1.339807 22 C 1.715954 5.987192 10.143481 5.145492 5.886047 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611442 11.132779 5.194476 6.606775 25 C 7.101064 5.371564 6.595986 4.028464 2.091107 26 C 4.702330 8.697070 12.431398 6.561040 7.739797 27 C 4.972723 8.035796 11.077404 4.907413 6.668921 28 C 6.075434 9.970156 13.536623 7.480939 8.751594 29 C 6.288948 9.396963 12.299241 6.075911 7.816906 30 C 6.760021 10.287460 13.479583 7.274942 8.788609 31 C 8.189623 11.681910 14.744555 8.502927 10.026611 32 H 2.768343 2.316960 6.059561 3.303623 4.109162 33 H 3.302340 3.874602 7.430176 2.594446 2.073587 34 H 3.426755 2.292639 6.335063 3.354312 2.059989 35 H 4.375187 4.935869 6.942033 2.530220 5.197004 36 H 4.777779 3.898595 5.454466 3.106197 5.180179 37 H 3.805477 4.584558 7.067700 3.846043 5.941345 38 H 5.231093 4.596654 6.384622 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334600 3.854113 40 H 6.918754 2.572204 2.608139 5.835071 5.204723 41 H 8.358692 5.187642 2.592095 4.761303 5.444791 42 H 5.873654 3.460029 6.132828 4.887691 2.128966 43 H 2.451548 6.799483 11.102269 6.189619 6.712686 44 H 8.037849 6.371219 7.086723 4.624114 3.132391 45 H 4.431610 8.669624 12.663312 7.057694 7.992805 46 H 4.903114 7.418943 10.158649 3.976411 6.005656 47 H 6.773650 10.826316 14.527369 8.519944 9.660903 48 H 7.111388 9.874361 12.421807 6.227032 8.113276 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609873 10.680512 12.642812 0.000000 10 C 3.224679 2.979995 4.502935 10.372228 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568213 2.435994 3.608314 10.405331 1.545850 13 C 4.668197 3.413899 4.411659 11.817376 1.534907 14 C 3.027314 5.387647 7.030865 10.102399 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508111 4.296591 4.685451 12.907881 2.568488 17 C 5.502004 3.690970 4.730449 12.220628 2.550360 18 C 1.380567 6.006293 7.749450 6.860023 4.441387 19 C 6.838258 5.214131 5.233331 14.207311 3.858552 20 C 6.834372 4.712669 5.270110 13.576143 3.841790 21 C 6.039709 2.196551 1.321868 12.233171 3.608803 22 C 2.310579 6.499946 7.949287 7.762345 4.818613 23 C 7.385859 5.360441 5.483241 14.486432 4.323990 24 C 2.459530 6.715386 8.589036 5.385711 5.549936 25 C 6.396139 1.319570 1.353749 11.705313 4.131713 26 C 3.743324 7.901457 9.662839 4.826437 6.836970 27 C 2.835624 6.502011 8.556921 4.827242 5.604615 28 C 4.877912 8.754132 10.581047 3.505928 7.933827 29 C 4.218917 7.509779 9.577838 3.506099 6.895680 30 C 5.071038 8.581708 10.544790 2.591169 7.962249 31 C 6.470541 9.713616 11.681180 1.157571 9.283549 32 H 3.325163 4.971259 6.098608 10.933564 2.140047 33 H 2.951507 2.743603 4.155590 9.429148 2.160037 34 H 4.047358 3.307180 3.916463 11.085969 2.190176 35 H 2.800507 5.296369 7.178656 9.321624 2.831436 36 H 4.063914 5.512391 6.991789 11.066420 2.771018 37 H 3.260305 6.391626 7.987814 10.147549 3.500365 38 H 3.788403 1.936380 4.070614 9.705248 1.941835 39 H 5.285138 3.541960 4.966325 11.529381 2.717360 40 H 7.564617 6.049102 5.785944 15.040501 4.718577 41 H 7.581924 5.288359 5.856429 13.996080 4.713669 42 H 6.386350 3.225862 2.150125 12.831839 4.018106 43 H 3.353033 7.361702 8.692834 7.728324 5.838065 44 H 7.104403 2.100426 2.150102 11.873648 4.966247 45 H 4.102472 8.320223 9.925679 5.627656 7.129290 46 H 2.456166 5.747348 7.888899 5.644797 4.820528 47 H 5.842586 9.707863 11.458229 3.488538 8.913239 48 H 4.847533 7.635328 9.765380 3.488565 7.219166 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447533 5.913080 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838491 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173753 21 C 4.908805 2.534343 3.634430 6.131022 5.437111 22 C 3.915862 4.591314 6.199821 4.752886 2.436930 23 C 5.063108 5.076351 2.789100 5.180202 6.522413 24 C 4.944726 5.565174 7.049312 5.337741 3.586703 25 C 5.647762 3.482865 4.230570 6.577860 6.158293 26 C 6.169476 6.707344 8.342671 6.602216 4.727622 27 C 5.224439 5.801284 7.058293 5.391888 4.123073 28 C 7.360379 7.830113 9.444388 7.679138 5.974443 29 C 6.585160 7.066675 8.326630 6.662320 5.506887 30 C 7.541999 7.989968 9.440528 7.708107 6.303167 31 C 8.921024 9.314664 10.743304 9.019288 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829346 4.234781 3.124231 35 H 2.166123 4.184942 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421531 2.732427 3.781751 3.762086 39 H 3.769772 3.874665 2.128794 3.657340 4.961790 40 H 5.135175 5.076603 3.422168 5.610736 6.452104 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100021 2.872167 3.948744 6.410293 5.617546 43 H 4.949695 5.471048 7.202028 5.791724 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997885 45 H 6.352797 6.890021 8.610555 6.900603 4.854690 46 H 4.573728 5.193764 6.211190 4.641322 3.716936 47 H 8.298168 8.735685 10.428527 8.649598 6.869483 48 H 7.048108 7.490927 8.572886 6.996083 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770545 4.311579 6.817367 4.527917 4.993319 22 C 6.655311 7.304538 1.365201 8.002887 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809536 1.474491 9.261409 9.175914 25 C 4.891863 4.334081 7.260525 5.559534 5.060137 26 C 9.121514 9.165386 2.508652 10.484640 10.527538 27 C 8.106971 7.588382 2.483274 9.410384 8.960092 28 C 10.315353 10.158977 3.777489 11.672002 11.535152 29 C 9.426479 8.755973 3.761400 10.713387 10.118204 30 C 10.455546 9.979249 4.268880 11.779438 11.353151 31 C 11.805003 11.200671 5.702460 13.114964 12.565612 32 H 2.729751 3.852393 4.308330 3.955250 4.813363 33 H 4.129991 4.489636 3.627306 5.458383 5.741183 34 H 2.885647 4.120915 4.780937 4.156785 5.109399 35 H 4.551910 3.852933 4.097885 5.573263 5.002620 36 H 3.361484 3.016063 5.347728 4.144481 3.856218 37 H 4.532274 4.639143 4.297100 5.493851 5.581736 38 H 4.018288 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711094 4.810493 7.082705 4.396823 5.373124 43 H 7.574990 8.343804 2.209195 8.910946 9.590542 44 H 5.775759 4.881633 7.971025 6.339226 5.513378 45 H 9.244668 9.555655 2.738129 10.608529 10.890628 46 H 7.344155 6.628509 2.670667 8.604218 7.990003 47 H 11.246487 11.188686 4.651205 12.611124 12.563070 48 H 9.763944 8.836348 4.628265 10.997759 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064787 8.843785 0.000000 24 C 7.802315 2.535992 9.801302 0.000000 25 C 2.091251 7.685074 5.607201 7.944955 0.000000 26 C 8.860798 3.022856 11.099305 1.399540 9.080871 27 C 7.936793 3.768113 9.760555 1.398756 7.720654 28 C 9.888777 4.404176 12.203763 2.419884 9.895967 29 C 9.067204 4.948841 10.994792 2.420110 8.659415 30 C 9.985034 5.207663 12.159765 2.794542 9.706855 31 C 11.210624 6.617581 13.435050 4.228140 10.781456 32 H 4.949341 4.215001 4.827115 5.691298 6.038673 33 H 3.193497 3.840120 6.118095 4.646340 3.874323 34 H 2.645576 4.612646 5.095264 6.041782 4.138875 35 H 6.409983 4.863145 5.732621 4.903163 6.530398 36 H 6.161579 5.777405 4.325822 6.400535 6.584980 37 H 7.010152 4.625229 5.933981 5.362614 7.595333 38 H 3.695426 5.686339 5.117751 5.629170 3.157135 39 H 4.696121 7.296693 3.367186 7.442485 4.277549 40 H 5.036507 8.496845 2.160048 9.970515 6.306268 41 H 5.777097 9.441134 2.140363 9.854991 5.525636 42 H 1.080579 6.939703 5.170022 8.183471 3.150172 43 H 7.619121 1.079313 9.814891 2.940430 8.493804 44 H 3.135821 8.508935 6.193688 8.515217 1.080719 45 H 9.031158 2.725890 11.340422 2.160180 9.479222 46 H 7.315824 4.032307 8.856790 2.142823 6.987066 47 H 10.751067 5.063624 13.193134 3.402070 10.820736 48 H 9.376396 5.889391 11.147957 3.402579 8.736844 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143111 8.073155 7.520615 8.388542 33 H 5.737204 4.932116 6.831393 6.168571 7.019966 34 H 7.075893 6.483997 8.289690 7.789214 8.607693 35 H 6.228313 4.705084 7.171090 5.890003 7.028780 36 H 7.682935 6.378113 8.743792 7.617262 8.718047 37 H 6.505422 5.571007 7.606666 6.820937 7.747060 38 H 6.959866 5.265351 7.809270 6.338690 7.541537 39 H 8.828306 7.042237 9.714182 8.117316 9.400673 40 H 11.134247 10.228516 12.370567 11.558871 12.568287 41 H 11.231737 9.510604 12.167558 10.591831 11.879294 42 H 9.171237 8.481505 10.279448 9.667320 10.508081 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651423 8.140477 10.355422 8.957751 10.039824 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339449 3.261686 0.000000 34 H 9.971779 2.607926 1.776995 0.000000 35 H 8.275535 3.056800 4.260239 4.741855 0.000000 36 H 10.002453 2.497681 4.720025 4.531787 1.773557 37 H 9.062123 2.474144 4.856485 4.875069 1.772128 38 H 8.709862 4.038314 2.607910 3.470405 3.481983 39 H 10.552859 4.316415 4.532600 4.583820 3.554035 40 H 13.930726 4.477542 6.132900 4.634449 6.440769 41 H 13.029243 5.793652 6.596469 6.109989 5.567819 42 H 11.780014 4.913402 3.572571 2.544425 6.844848 43 H 6.622368 5.148460 4.681883 5.396943 5.917521 44 H 11.016950 6.969711 4.771450 5.191000 7.127659 45 H 4.579730 6.834844 5.941215 7.096646 6.686516 46 H 4.594104 5.578124 4.441462 5.976099 3.856702 47 H 2.673828 8.949027 7.719932 9.129477 8.186910 48 H 2.673286 8.049719 6.655083 8.309805 6.110518 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172093 4.713899 2.411614 0.000000 40 H 4.945650 6.135930 6.050701 4.946158 0.000000 41 H 4.526600 6.290906 4.766488 2.496798 4.293170 42 H 6.431110 7.187113 4.525690 5.368892 4.686315 43 H 6.811407 5.584014 6.681914 8.357017 9.336759 44 H 7.267921 8.342357 3.680390 4.659991 7.120914 45 H 7.986523 6.708151 7.486738 9.330539 11.168737 46 H 5.554980 4.968912 4.350195 6.025469 9.475609 47 H 9.725707 8.515263 8.840233 10.770716 13.271304 48 H 7.866957 7.239318 6.419476 8.091019 11.901733 41 42 43 44 45 41 H 0.000000 42 H 6.245820 0.000000 43 H 10.485730 7.604729 0.000000 44 H 5.789355 4.165970 9.320107 0.000000 45 H 11.665533 9.218097 2.251068 10.132415 0.000000 46 H 8.494188 7.927746 4.779867 7.380520 4.288990 47 H 13.217115 11.093168 4.694037 11.288020 2.451717 48 H 10.537387 10.067814 6.327533 8.914783 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719602873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000728 -0.000003551 -0.000002437 2 9 0.000000505 -0.000002537 -0.000000443 3 9 -0.000000276 0.000001684 0.000000500 4 8 -0.000000349 0.000001665 0.000000692 5 7 0.000000168 -0.000001118 0.000003483 6 7 0.000000191 -0.000000323 -0.000001681 7 7 -0.000000146 0.000000608 0.000004227 8 7 0.000000150 -0.000001185 0.000006178 9 7 -0.000000538 0.000002495 -0.000000804 10 6 0.000000064 0.000000112 0.000000212 11 6 0.000000067 -0.000000400 -0.000001806 12 6 0.000000297 -0.000001514 0.000001632 13 6 -0.000000045 0.000000582 0.000000240 14 6 -0.000000150 0.000001201 -0.000003170 15 6 0.000000342 -0.000001178 -0.000001942 16 6 0.000000102 -0.000000850 0.000000113 17 6 -0.000000531 0.000002311 0.000000598 18 6 0.000000211 -0.000001415 -0.000001997 19 6 0.000000042 -0.000000468 -0.000000025 20 6 -0.000000546 0.000002697 0.000000812 21 6 0.000000134 -0.000001859 0.000004679 22 6 0.000000700 -0.000003198 -0.000002354 23 6 -0.000000301 0.000001317 0.000000348 24 6 0.000000193 -0.000000593 -0.000001701 25 6 -0.000000285 0.000000348 0.000006119 26 6 0.000000320 -0.000001588 -0.000002128 27 6 -0.000000244 0.000001221 -0.000001070 28 6 0.000000172 -0.000000850 -0.000001768 29 6 -0.000000468 0.000002043 -0.000000911 30 6 -0.000000216 0.000001009 -0.000001226 31 6 -0.000000114 0.000001915 -0.000001125 32 1 0.000000326 -0.000001490 -0.000002232 33 1 0.000000287 -0.000001618 0.000001645 34 1 0.000000476 -0.000002774 0.000001201 35 1 -0.000000378 0.000002317 -0.000002764 36 1 -0.000000280 0.000001787 -0.000003117 37 1 -0.000000051 0.000000796 -0.000004580 38 1 -0.000000407 0.000001813 0.000002104 39 1 -0.000000657 0.000003365 0.000000976 40 1 0.000000314 -0.000001553 -0.000000270 41 1 -0.000000810 0.000004076 0.000001104 42 1 0.000000535 -0.000003325 0.000004244 43 1 0.000000891 -0.000004320 -0.000002606 44 1 -0.000000433 0.000001441 0.000007050 45 1 0.000000646 -0.000003003 -0.000002621 46 1 -0.000000364 0.000002026 -0.000000782 47 1 0.000000380 -0.000001595 -0.000002202 48 1 -0.000000652 0.000003477 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000035 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= -3.05D-11 DEPred=-1.51D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00285 0.00308 0.00383 0.00529 Eigenvalues --- 0.00663 0.01020 0.01291 0.01526 0.01604 Eigenvalues --- 0.01844 0.01862 0.01993 0.02110 0.02123 Eigenvalues --- 0.02173 0.02181 0.02198 0.02213 0.02220 Eigenvalues --- 0.02230 0.02236 0.02249 0.02254 0.02270 Eigenvalues --- 0.02283 0.02304 0.02314 0.02335 0.02510 Eigenvalues --- 0.02533 0.02750 0.02961 0.03908 0.04545 Eigenvalues --- 0.04957 0.05029 0.05489 0.05583 0.05685 Eigenvalues --- 0.05700 0.05905 0.06716 0.06769 0.07224 Eigenvalues --- 0.07763 0.08260 0.08560 0.09390 0.12552 Eigenvalues --- 0.14819 0.14867 0.15595 0.15969 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16020 0.16088 0.16105 0.16642 0.17266 Eigenvalues --- 0.18061 0.19197 0.20628 0.21974 0.22296 Eigenvalues --- 0.22778 0.22982 0.23360 0.23848 0.24093 Eigenvalues --- 0.24206 0.24629 0.24849 0.24851 0.25014 Eigenvalues --- 0.25082 0.25812 0.26064 0.26662 0.27583 Eigenvalues --- 0.28443 0.29032 0.29528 0.30898 0.32017 Eigenvalues --- 0.32137 0.32560 0.34077 0.34570 0.34698 Eigenvalues --- 0.34792 0.34820 0.35018 0.35117 0.35361 Eigenvalues --- 0.35516 0.35547 0.35555 0.35627 0.35705 Eigenvalues --- 0.35710 0.35762 0.35791 0.36038 0.36208 Eigenvalues --- 0.36498 0.40501 0.42283 0.42649 0.42859 Eigenvalues --- 0.43374 0.44253 0.45419 0.46132 0.46710 Eigenvalues --- 0.46983 0.47138 0.47706 0.47957 0.48134 Eigenvalues --- 0.48789 0.49513 0.49722 0.51148 0.52497 Eigenvalues --- 0.53009 0.54334 0.55358 0.56544 0.61622 Eigenvalues --- 0.64864 0.66374 1.29997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.88780072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52443 0.47557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 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 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.070630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737068 2.564742 2 9 0 -3.544777 -1.107351 1.738464 3 9 0 -7.011342 -1.099634 -1.401414 4 8 0 -0.866041 0.263477 -1.274692 5 7 0 -2.120257 2.042333 0.700319 6 7 0 1.542523 -1.025597 0.240075 7 7 0 -1.828649 2.733623 -0.426344 8 7 0 -3.467586 3.764084 0.718024 9 7 0 8.636026 0.981170 -1.648115 10 6 0 -1.556167 -0.220561 -0.145399 11 6 0 -0.890705 -1.571308 0.260474 12 6 0 -1.423957 0.804108 1.004482 13 6 0 -3.034904 -0.459613 -0.480260 14 6 0 -0.808304 -2.532566 -0.929235 15 6 0 0.475831 -1.395612 0.874115 16 6 0 -3.959173 -0.888788 0.467921 17 6 0 -3.520966 -0.258251 -1.770970 18 6 0 2.648811 -0.981803 1.064802 19 6 0 -5.295036 -1.111717 0.193891 20 6 0 -4.854970 -0.468491 -2.098800 21 6 0 -3.099371 2.671314 1.364248 22 6 0 2.405624 -1.334667 2.360997 23 6 0 -5.718574 -0.891587 -1.105072 24 6 0 3.945436 -0.568350 0.497401 25 6 0 -2.664428 3.753304 -0.371681 26 6 0 5.125028 -0.624120 1.248510 27 6 0 4.006320 -0.107609 -0.821890 28 6 0 6.332206 -0.226241 0.702653 29 6 0 5.208903 0.291901 -1.378912 30 6 0 6.379044 0.234996 -0.616895 31 6 0 7.627754 0.647650 -1.187545 32 1 0 -1.534389 -2.011841 1.025344 33 1 0 -0.367354 1.031243 1.152858 34 1 0 -1.840867 0.414391 1.931294 35 1 0 -0.152134 -2.126627 -1.698664 36 1 0 -1.796703 -2.698746 -1.361655 37 1 0 -0.410328 -3.496119 -0.604011 38 1 0 -1.061903 1.216686 -1.354014 39 1 0 -2.822822 0.065032 -2.532462 40 1 0 -5.975419 -1.444158 0.967247 41 1 0 -5.224026 -0.310155 -3.104700 42 1 0 -3.501627 2.306768 2.298564 43 1 0 3.091895 -1.375266 3.193042 44 1 0 -2.689574 4.510779 -1.142106 45 1 0 5.107752 -0.987406 2.269347 46 1 0 3.094576 -0.065961 -1.404003 47 1 0 7.240192 -0.273885 1.292359 48 1 0 5.246023 0.649062 -2.401552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621153 4.258392 6.295939 0.000000 5 N 5.098860 3.609364 6.181581 2.939057 0.000000 6 N 2.557018 5.304006 8.710257 3.123686 4.799997 7 N 5.965161 4.731233 6.519580 2.783510 1.353620 8 N 7.173643 4.977763 6.380123 4.795123 2.186329 9 N 9.344851 12.814164 15.787043 9.536446 11.060688 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690273 2.947929 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913773 14 C 3.907561 4.078743 6.383880 2.817895 5.030543 15 C 1.746420 4.122558 7.830925 3.028295 4.311536 16 C 5.224235 1.354168 3.585332 3.732543 3.468010 17 C 6.263109 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231382 9.970690 4.402061 5.658821 19 C 6.523387 2.334337 2.343256 4.864555 4.503745 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974340 3.823183 6.096921 4.213009 1.339807 22 C 1.715954 5.987194 10.143481 5.145492 5.886049 23 C 7.484981 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611443 11.132778 5.194475 6.606775 25 C 7.101067 5.371563 6.595985 4.028464 2.091107 26 C 4.702330 8.697074 12.431399 6.561043 7.739809 27 C 4.972723 8.035793 11.077401 4.907406 6.668906 28 C 6.075434 9.970159 13.536624 7.480941 8.751604 29 C 6.288947 9.396960 12.299238 6.075905 7.816892 30 C 6.760020 10.287460 13.479582 7.274941 8.788608 31 C 8.189622 11.681910 14.744554 8.502925 10.026609 32 H 2.768343 2.316960 6.059562 3.303624 4.109162 33 H 3.302342 3.874602 7.430176 2.594447 2.073587 34 H 3.426758 2.292638 6.335063 3.354312 2.059989 35 H 4.375186 4.935869 6.942032 2.530220 5.197004 36 H 4.777778 3.898595 5.454466 3.106197 5.180179 37 H 3.805475 4.584558 7.067699 3.846044 5.941345 38 H 5.231093 4.596654 6.384623 0.976351 2.453994 39 H 6.480291 4.487371 4.492150 2.334600 3.854113 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873658 3.460026 6.132823 4.887690 2.128966 43 H 2.451549 6.799485 11.102270 6.189619 6.712688 44 H 8.037851 6.371219 7.086723 4.624113 3.132391 45 H 4.431610 8.669630 12.663313 7.057700 7.992827 46 H 4.903114 7.418935 10.158645 3.976398 6.005627 47 H 6.773650 10.826321 14.527370 8.519948 9.660920 48 H 7.111387 9.874355 12.421803 6.227023 8.113253 6 7 8 9 10 6 N 0.000000 7 N 5.093196 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609873 10.680507 12.642810 0.000000 10 C 3.224678 2.979996 4.502934 10.372227 0.000000 11 C 2.493755 4.459136 5.942733 10.045718 1.559517 12 C 3.568213 2.435994 3.608315 10.405329 1.545851 13 C 4.668196 3.413900 4.411656 11.817374 1.534907 14 C 3.027314 5.387648 7.030864 10.102400 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508111 4.296592 4.685449 12.907881 2.568488 17 C 5.502004 3.690971 4.730446 12.220626 2.550360 18 C 1.380567 6.006293 7.749452 6.860023 4.441387 19 C 6.838257 5.214132 5.233328 14.207310 3.858552 20 C 6.834371 4.712670 5.270106 13.576141 3.841790 21 C 6.039709 2.196551 1.321868 12.233170 3.608802 22 C 2.310579 6.499947 7.949290 7.762344 4.818614 23 C 7.385859 5.360442 5.483238 14.486430 4.323990 24 C 2.459529 6.715385 8.589037 5.385711 5.549935 25 C 6.396138 1.319570 1.353749 11.705309 4.131713 26 C 3.743323 7.901468 9.662855 4.826437 6.836973 27 C 2.835625 6.501993 8.556904 4.827242 5.604610 28 C 4.877911 8.754141 10.581061 3.505928 7.933829 29 C 4.218918 7.509762 9.577821 3.506099 6.895675 30 C 5.071038 8.581705 10.544789 2.591169 7.962248 31 C 6.470541 9.713612 11.681178 1.157571 9.283547 32 H 3.325163 4.971259 6.098607 10.933565 2.140047 33 H 2.951507 2.743603 4.155591 9.429147 2.160037 34 H 4.047359 3.307180 3.916463 11.085968 2.190176 35 H 2.800507 5.296369 7.178654 9.321626 2.831436 36 H 4.063914 5.512392 6.991787 11.066421 2.771018 37 H 3.260305 6.391626 7.987812 10.147551 3.500365 38 H 3.788402 1.936380 4.070613 9.705245 1.941835 39 H 5.285137 3.541961 4.966323 11.529379 2.717360 40 H 7.564617 6.049103 5.785942 15.040501 4.718577 41 H 7.581923 5.288361 5.856426 13.996078 4.713669 42 H 6.386351 3.225862 2.150125 12.831839 4.018104 43 H 3.353033 7.361703 8.692837 7.728323 5.838066 44 H 7.104402 2.100426 2.150102 11.873643 4.966247 45 H 4.102470 8.320244 9.925708 5.627656 7.129296 46 H 2.456168 5.747315 7.888867 5.644797 4.820518 47 H 5.842585 9.707879 11.458253 3.488539 8.913243 48 H 4.847534 7.635301 9.765352 3.488565 7.219158 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447534 5.913080 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838490 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173753 21 C 4.908805 2.534344 3.634428 6.131021 5.437111 22 C 3.915862 4.591316 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180201 6.522414 24 C 4.944726 5.565174 7.049311 5.337741 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169475 6.707353 8.342673 6.602209 4.727622 27 C 5.224440 5.801273 7.058289 5.391896 4.123074 28 C 7.360378 7.830121 9.444389 7.679133 5.974442 29 C 6.585161 7.066665 8.326626 6.662327 5.506887 30 C 7.541999 7.989967 9.440527 7.708108 6.303167 31 C 8.921024 9.314662 10.743303 9.019289 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829345 4.234780 3.124232 35 H 2.166123 4.184942 3.545956 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762086 39 H 3.769772 3.874665 2.128794 3.657340 4.961790 40 H 5.135175 5.076603 3.422168 5.610736 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100020 2.872167 3.948741 6.410291 5.617547 43 H 4.949695 5.471050 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026140 7.293367 6.997885 45 H 6.352794 6.890038 8.610560 6.900591 4.854688 46 H 4.573731 5.193743 6.211182 4.641338 3.716937 47 H 8.298166 8.735697 10.428531 8.649590 6.869482 48 H 7.048110 7.490910 8.572880 6.996095 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770542 4.311576 6.817369 4.527914 4.993316 22 C 6.655312 7.304539 1.365201 8.002888 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809535 1.474491 9.261409 9.175914 25 C 4.891863 4.334080 7.260525 5.559533 5.060136 26 C 9.121517 9.165388 2.508652 10.484642 10.527539 27 C 8.106968 7.588378 2.483274 9.410381 8.960089 28 C 10.315355 10.158978 3.777489 11.672004 11.535152 29 C 9.426475 8.755969 3.761400 10.713384 10.118200 30 C 10.455546 9.979247 4.268880 11.779438 11.353150 31 C 11.805002 11.200670 5.702460 13.114963 12.565610 32 H 2.729752 3.852394 4.308330 3.955250 4.813363 33 H 4.129990 4.489636 3.627308 5.458383 5.741183 34 H 2.885646 4.120915 4.780939 4.156785 5.109399 35 H 4.551910 3.852932 4.097885 5.573262 5.002619 36 H 3.361483 3.016063 5.347728 4.144480 3.856218 37 H 4.532274 4.639143 4.297099 5.493850 5.581735 38 H 4.018289 2.897635 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711089 4.810490 7.082708 4.396818 5.373120 43 H 7.574992 8.343804 2.209195 8.910947 9.590542 44 H 5.775759 4.881632 7.971026 6.339225 5.513378 45 H 9.244673 9.555658 2.738129 10.608533 10.890629 46 H 7.344148 6.628502 2.670668 8.604212 7.989998 47 H 11.246491 11.188688 4.651204 12.611127 12.563072 48 H 9.763938 8.836342 4.628265 10.997754 10.167135 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064784 8.843786 0.000000 24 C 7.802317 2.535992 9.801301 0.000000 25 C 2.091251 7.685077 5.607200 7.944954 0.000000 26 C 8.860813 3.022857 11.099306 1.399540 9.080886 27 C 7.936778 3.768112 9.760552 1.398756 7.720635 28 C 9.888790 4.404176 12.203764 2.419884 9.895979 29 C 9.067190 4.948840 10.994789 2.420109 8.659398 30 C 9.985034 5.207662 12.159764 2.794542 9.706853 31 C 11.210623 6.617581 13.435049 4.228139 10.781453 32 H 4.949340 4.215001 4.827116 5.691298 6.038673 33 H 3.193498 3.840122 6.118095 4.646341 3.874323 34 H 2.645576 4.612649 5.095263 6.041782 4.138875 35 H 6.409982 4.863144 5.732620 4.903163 6.530398 36 H 6.161577 5.777404 4.325821 6.400535 6.584979 37 H 7.010151 4.625228 5.933980 5.362614 7.595333 38 H 3.695425 5.686339 5.117751 5.629168 3.157134 39 H 4.696119 7.296694 3.367186 7.442484 4.277548 40 H 5.036504 8.496847 2.160049 9.970515 6.306267 41 H 5.777094 9.441134 2.140363 9.854990 5.525635 42 H 1.080579 6.939708 5.170017 8.183474 3.150172 43 H 7.619125 1.079313 9.814892 2.940430 8.493806 44 H 3.135821 8.508937 6.193688 8.515216 1.080719 45 H 9.031184 2.725892 11.340424 2.160180 9.479248 46 H 7.315795 4.032306 8.856785 2.142823 6.987031 47 H 10.751088 5.063624 13.193136 3.402070 10.820756 48 H 9.376371 5.889390 11.147953 3.402579 8.736814 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143112 8.073154 7.520616 8.388542 33 H 5.737215 4.932102 6.831402 6.168560 7.019965 34 H 7.075902 6.483988 8.289698 7.789206 8.607693 35 H 6.228306 4.705093 7.171084 5.890011 7.028781 36 H 7.682929 6.378120 8.743788 7.617269 8.718047 37 H 6.505412 5.571019 7.606658 6.820948 7.747061 38 H 6.959871 5.265339 7.809274 6.338679 7.541534 39 H 8.828307 7.042232 9.714183 8.117312 9.400671 40 H 11.134249 10.228513 12.370569 11.558868 12.568286 41 H 11.231737 9.510600 12.167558 10.591828 11.879292 42 H 9.171253 8.481492 10.279462 9.667308 10.508082 43 H 2.911882 4.308457 4.245222 5.306970 5.283361 44 H 9.651437 8.140457 10.355434 8.957732 10.039820 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339447 3.261686 0.000000 34 H 9.971778 2.607926 1.776995 0.000000 35 H 8.275537 3.056800 4.260239 4.741855 0.000000 36 H 10.002454 2.497681 4.720025 4.531786 1.773557 37 H 9.062125 2.474144 4.856485 4.875069 1.772128 38 H 8.709859 4.038314 2.607909 3.470405 3.481983 39 H 10.552857 4.316415 4.532600 4.583819 3.554035 40 H 13.930725 4.477543 6.132900 4.634448 6.440769 41 H 13.029241 5.793653 6.596469 6.109989 5.567818 42 H 11.780015 4.913400 3.572572 2.544426 6.844847 43 H 6.622367 5.148461 4.681884 5.396946 5.917521 44 H 11.016946 6.969710 4.771450 5.191000 7.127658 45 H 4.579730 6.834841 5.941235 7.096662 6.686503 46 H 4.594104 5.578126 4.441436 5.976081 3.856720 47 H 2.673828 8.949026 7.719946 9.129490 8.186901 48 H 2.673286 8.049721 6.655065 8.309791 6.110531 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816387 0.000000 39 H 3.172093 4.713899 2.411615 0.000000 40 H 4.945649 6.135930 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766489 2.496798 4.293170 42 H 6.431107 7.187111 4.525689 5.368889 4.686310 43 H 6.811407 5.584013 6.681913 8.357017 9.336761 44 H 7.267921 8.342357 3.680389 4.659991 7.120914 45 H 7.986511 6.708132 7.486748 9.330541 11.168740 46 H 5.554995 4.968936 4.350172 6.025461 9.475604 47 H 9.725699 8.515249 8.840241 10.770718 13.271308 48 H 7.866969 7.239336 6.419459 8.091013 11.901728 41 42 43 44 45 41 H 0.000000 42 H 6.245815 0.000000 43 H 10.485731 7.604735 0.000000 44 H 5.789355 4.165970 9.320108 0.000000 45 H 11.665533 9.218125 2.251072 10.132440 0.000000 46 H 8.494183 7.927720 4.779864 7.380484 4.288990 47 H 13.217116 11.093190 4.694039 11.288041 2.451717 48 H 10.537382 10.067793 6.327531 8.914750 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720359982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000742 -0.000003539 -0.000002526 2 9 0.000000489 -0.000002539 -0.000000457 3 9 -0.000000376 0.000001670 0.000000468 4 8 -0.000000359 0.000001688 0.000000729 5 7 0.000000025 -0.000001040 0.000003614 6 7 0.000000051 -0.000000325 -0.000001719 7 7 -0.000000148 0.000000432 0.000004379 8 7 0.000000071 -0.000001165 0.000006287 9 7 -0.000000450 0.000002521 -0.000000843 10 6 -0.000000058 0.000000089 0.000000254 11 6 0.000000101 -0.000000375 -0.000001796 12 6 0.000000261 -0.000001446 0.000001599 13 6 -0.000000177 0.000000524 0.000000282 14 6 -0.000000158 0.000001208 -0.000003167 15 6 0.000000282 -0.000001207 -0.000001909 16 6 0.000000165 -0.000000777 -0.000000152 17 6 -0.000000396 0.000002290 0.000000817 18 6 0.000000299 -0.000001408 -0.000001946 19 6 0.000000154 -0.000000464 0.000000046 20 6 -0.000000551 0.000002710 0.000000753 21 6 0.000000370 -0.000002064 0.000004569 22 6 0.000000672 -0.000003227 -0.000002288 23 6 -0.000000239 0.000001311 0.000000439 24 6 0.000000180 -0.000000584 -0.000001718 25 6 -0.000000267 0.000000481 0.000005967 26 6 0.000000395 -0.000001581 -0.000002075 27 6 -0.000000208 0.000001238 -0.000001152 28 6 0.000000192 -0.000000767 -0.000001930 29 6 -0.000000294 0.000002021 -0.000000833 30 6 -0.000000138 0.000001045 -0.000001299 31 6 -0.000000441 0.000001811 -0.000000974 32 1 0.000000359 -0.000001488 -0.000002251 33 1 0.000000268 -0.000001622 0.000001648 34 1 0.000000515 -0.000002742 0.000001156 35 1 -0.000000386 0.000002304 -0.000002763 36 1 -0.000000261 0.000001790 -0.000003112 37 1 -0.000000048 0.000000792 -0.000004586 38 1 -0.000000386 0.000001809 0.000002064 39 1 -0.000000679 0.000003367 0.000000960 40 1 0.000000300 -0.000001556 -0.000000279 41 1 -0.000000827 0.000004082 0.000001075 42 1 0.000000554 -0.000003288 0.000004189 43 1 0.000000908 -0.000004323 -0.000002598 44 1 -0.000000440 0.000001468 0.000007035 45 1 0.000000631 -0.000002970 -0.000002598 46 1 -0.000000381 0.000001985 -0.000000800 47 1 0.000000350 -0.000001562 -0.000002180 48 1 -0.000000666 0.000003423 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007035 RMS 0.000001921 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 0.000000029 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= 1.96D-11 DEPred=-8.07D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00259 0.00288 0.00353 0.00533 Eigenvalues --- 0.00672 0.01018 0.01301 0.01533 0.01590 Eigenvalues --- 0.01844 0.01866 0.01992 0.02112 0.02123 Eigenvalues --- 0.02173 0.02180 0.02200 0.02214 0.02220 Eigenvalues --- 0.02230 0.02237 0.02249 0.02254 0.02269 Eigenvalues --- 0.02282 0.02305 0.02314 0.02335 0.02514 Eigenvalues --- 0.02533 0.02758 0.02964 0.03912 0.04593 Eigenvalues --- 0.04958 0.05042 0.05506 0.05589 0.05685 Eigenvalues --- 0.05714 0.05900 0.06716 0.06772 0.07225 Eigenvalues --- 0.07785 0.08271 0.08531 0.09389 0.12642 Eigenvalues --- 0.14778 0.15179 0.15581 0.15969 0.15995 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16009 Eigenvalues --- 0.16024 0.16087 0.16106 0.16644 0.17243 Eigenvalues --- 0.18204 0.19234 0.20616 0.21973 0.22319 Eigenvalues --- 0.22774 0.23160 0.23328 0.23981 0.24124 Eigenvalues --- 0.24225 0.24636 0.24844 0.24854 0.25015 Eigenvalues --- 0.25093 0.25815 0.26108 0.26650 0.27568 Eigenvalues --- 0.28578 0.29120 0.29531 0.30969 0.32029 Eigenvalues --- 0.32119 0.32569 0.34043 0.34571 0.34700 Eigenvalues --- 0.34789 0.34827 0.35019 0.35151 0.35342 Eigenvalues --- 0.35515 0.35545 0.35569 0.35628 0.35706 Eigenvalues --- 0.35737 0.35770 0.35793 0.36032 0.36214 Eigenvalues --- 0.36486 0.40541 0.42354 0.42841 0.42903 Eigenvalues --- 0.43414 0.44209 0.45411 0.46171 0.46657 Eigenvalues --- 0.46993 0.47136 0.47709 0.48007 0.48141 Eigenvalues --- 0.48768 0.49599 0.49736 0.51174 0.52572 Eigenvalues --- 0.53243 0.54377 0.55610 0.56546 0.61614 Eigenvalues --- 0.64794 0.66589 1.30082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.58209076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50028 0.49972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 0.00000 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0.00000 -3.14015 D97 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 -0.00000 0.00000 -0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 -0.00000 -0.00000 -0.00000 3.13822 D101 -3.13612 0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D103 0.00487 0.00000 -0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 -0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 0.00000 -0.00000 0.00000 3.13199 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.392361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737065 2.564741 2 9 0 -3.544778 -1.107353 1.738462 3 9 0 -7.011341 -1.099634 -1.401417 4 8 0 -0.866041 0.263481 -1.274691 5 7 0 -2.120260 2.042332 0.700323 6 7 0 1.542524 -1.025597 0.240074 7 7 0 -1.828652 2.733624 -0.426339 8 7 0 -3.467591 3.764082 0.718030 9 7 0 8.636029 0.981161 -1.648117 10 6 0 -1.556167 -0.220559 -0.145399 11 6 0 -0.890704 -1.571307 0.260473 12 6 0 -1.423958 0.804108 1.004485 13 6 0 -3.034904 -0.459612 -0.480260 14 6 0 -0.808303 -2.532563 -0.929237 15 6 0 0.475831 -1.395611 0.874114 16 6 0 -3.959173 -0.888789 0.467920 17 6 0 -3.520966 -0.258249 -1.770971 18 6 0 2.648812 -0.981801 1.064801 19 6 0 -5.295036 -1.111719 0.193889 20 6 0 -4.854970 -0.468489 -2.098801 21 6 0 -3.099374 2.671311 1.364253 22 6 0 2.405624 -1.334665 2.360996 23 6 0 -5.718574 -0.891587 -1.105074 24 6 0 3.945437 -0.568350 0.497400 25 6 0 -2.664432 3.753305 -0.371674 26 6 0 5.125027 -0.624109 1.248513 27 6 0 4.006323 -0.107622 -0.821895 28 6 0 6.332206 -0.226232 0.702656 29 6 0 5.208907 0.291885 -1.378918 30 6 0 6.379046 0.234992 -0.616896 31 6 0 7.627757 0.647644 -1.187547 32 1 0 -1.534388 -2.011841 1.025342 33 1 0 -0.367356 1.031244 1.152860 34 1 0 -1.840868 0.414389 1.931295 35 1 0 -0.152133 -2.126622 -1.698666 36 1 0 -1.796702 -2.698743 -1.361658 37 1 0 -0.410326 -3.496116 -0.604015 38 1 0 -1.061904 1.216690 -1.354011 39 1 0 -2.822822 0.065036 -2.532461 40 1 0 -5.975419 -1.444161 0.967244 41 1 0 -5.224025 -0.310152 -3.104701 42 1 0 -3.501630 2.306763 2.298569 43 1 0 3.091895 -1.375264 3.193042 44 1 0 -2.689580 4.510781 -1.142098 45 1 0 5.107749 -0.987384 2.269354 46 1 0 3.094581 -0.065983 -1.404011 47 1 0 7.240189 -0.273867 1.292365 48 1 0 5.246029 0.649037 -2.401561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621152 4.258392 6.295939 0.000000 5 N 5.098857 3.609364 6.181581 2.939057 0.000000 6 N 2.557018 5.304006 8.710257 3.123687 4.800000 7 N 5.965159 4.731232 6.519579 2.783511 1.353620 8 N 7.173640 4.977763 6.380122 4.795123 2.186329 9 N 9.344851 12.814166 15.787044 9.536449 11.060696 10 C 3.868216 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690271 2.947929 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913773 14 C 3.907562 4.078742 6.383880 2.817895 5.030543 15 C 1.746420 4.122558 7.830925 3.028295 4.311536 16 C 5.224234 1.354168 3.585332 3.732543 3.468009 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231383 9.970690 4.402061 5.658822 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974337 3.823182 6.096921 4.213009 1.339807 22 C 1.715954 5.987194 10.143481 5.145491 5.886048 23 C 7.484981 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611444 11.132779 5.194476 6.606778 25 C 7.101064 5.371563 6.595984 4.028464 2.091107 26 C 4.702330 8.697074 12.431399 6.561042 7.739806 27 C 4.972723 8.035796 11.077403 4.907411 6.668918 28 C 6.075434 9.970159 13.536624 7.480941 8.751603 29 C 6.288947 9.396964 12.299240 6.075909 7.816904 30 C 6.760021 10.287462 13.479583 7.274943 8.788614 31 C 8.189623 11.681912 14.744555 8.502928 10.026616 32 H 2.768343 2.316960 6.059562 3.303623 4.109161 33 H 3.302340 3.874602 7.430176 2.594447 2.073587 34 H 3.426755 2.292639 6.335063 3.354312 2.059989 35 H 4.375187 4.935869 6.942031 2.530220 5.197004 36 H 4.777779 3.898594 5.454465 3.106198 5.180179 37 H 3.805477 4.584558 7.067699 3.846044 5.941345 38 H 5.231092 4.596654 6.384623 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334600 3.854113 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358692 5.187642 2.592095 4.761303 5.444791 42 H 5.873655 3.460025 6.132823 4.887690 2.128966 43 H 2.451548 6.799485 11.102270 6.189618 6.712687 44 H 8.037848 6.371218 7.086722 4.624114 3.132391 45 H 4.431610 8.669628 12.663313 7.057697 7.992818 46 H 4.903114 7.418940 10.158647 3.976406 6.005646 47 H 6.773650 10.826321 14.527370 8.519947 9.660916 48 H 7.111388 9.874360 12.421805 6.227029 8.113271 6 7 8 9 10 6 N 0.000000 7 N 5.093199 0.000000 8 N 6.947712 2.248898 0.000000 9 N 7.609873 10.680516 12.642820 0.000000 10 C 3.224679 2.979996 4.502934 10.372230 0.000000 11 C 2.493755 4.459136 5.942733 10.045718 1.559517 12 C 3.568215 2.435994 3.608314 10.405335 1.545851 13 C 4.668197 3.413899 4.411656 11.817376 1.534907 14 C 3.027313 5.387648 7.030864 10.102398 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508112 4.296592 4.685448 12.907883 2.568488 17 C 5.502004 3.690971 4.730446 12.220628 2.550360 18 C 1.380567 6.006294 7.749454 6.860023 4.441387 19 C 6.838258 5.214131 5.233327 14.207312 3.858552 20 C 6.834371 4.712670 5.270106 13.576143 3.841790 21 C 6.039712 2.196551 1.321868 12.233179 3.608802 22 C 2.310579 6.499947 7.949289 7.762344 4.818613 23 C 7.385859 5.360441 5.483237 14.486431 4.323990 24 C 2.459529 6.715388 8.589041 5.385711 5.549937 25 C 6.396141 1.319570 1.353749 11.705319 4.131713 26 C 3.743324 7.901465 9.662852 4.826437 6.836972 27 C 2.835624 6.502006 8.556918 4.827242 5.604614 28 C 4.877911 8.754141 10.581061 3.505928 7.933829 29 C 4.218917 7.509776 9.577837 3.506099 6.895679 30 C 5.071038 8.581712 10.544797 2.591169 7.962250 31 C 6.470541 9.713620 11.681188 1.157571 9.283550 32 H 3.325163 4.971259 6.098606 10.933564 2.140047 33 H 2.951510 2.743603 4.155591 9.429153 2.160037 34 H 4.047360 3.307180 3.916463 11.085973 2.190176 35 H 2.800506 5.296370 7.178654 9.321623 2.831436 36 H 4.063914 5.512392 6.991787 11.066419 2.771018 37 H 3.260303 6.391626 7.987812 10.147547 3.500365 38 H 3.788404 1.936380 4.070613 9.705250 1.941835 39 H 5.285137 3.541961 4.966323 11.529380 2.717360 40 H 7.564617 6.049102 5.785940 15.040502 4.718577 41 H 7.581923 5.288360 5.856425 13.996079 4.713669 42 H 6.386353 3.225862 2.150125 12.831847 4.018104 43 H 3.353033 7.361702 8.692836 7.728323 5.838065 44 H 7.104405 2.100426 2.150102 11.873655 4.966247 45 H 4.102471 8.320236 9.925698 5.627656 7.129293 46 H 2.456167 5.747336 7.888888 5.644798 4.820524 47 H 5.842586 9.707875 11.458248 3.488539 8.913242 48 H 4.847534 7.635321 9.765374 3.488565 7.219164 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447535 5.913080 4.281669 2.220235 19 C 4.428747 4.394622 2.447022 4.838490 5.817750 20 C 4.743183 4.798096 2.435651 4.690820 6.173753 21 C 4.908804 2.534344 3.634427 6.131020 5.437111 22 C 3.915862 4.591315 6.199822 4.752885 2.436930 23 C 5.063108 5.076351 2.789100 5.180201 6.522414 24 C 4.944726 5.565176 7.049312 5.337740 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169475 6.707351 8.342672 6.602211 4.727622 27 C 5.224440 5.801282 7.058292 5.391891 4.123074 28 C 7.360379 7.830120 9.444389 7.679134 5.974443 29 C 6.585161 7.066674 8.326629 6.662322 5.506887 30 C 7.541999 7.989971 9.440529 7.708106 6.303167 31 C 8.921024 9.314667 10.743305 9.019287 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184943 3.545956 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762086 39 H 3.769772 3.874665 2.128794 3.657340 4.961790 40 H 5.135175 5.076603 3.422168 5.610735 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100019 2.872167 3.948741 6.410290 5.617547 43 H 4.949695 5.471049 7.202029 5.791724 3.495944 44 H 6.495764 4.466434 5.026140 7.293367 6.997885 45 H 6.352795 6.890032 8.610558 6.900596 4.854689 46 H 4.573730 5.193757 6.211187 4.641329 3.716936 47 H 8.298167 8.735695 10.428530 8.649593 6.869482 48 H 7.048109 7.490923 8.572884 6.996088 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828710 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770542 4.311576 6.817370 4.527913 4.993316 22 C 6.655312 7.304538 1.365201 8.002888 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911157 7.809535 1.474491 9.261410 9.175914 25 C 4.891862 4.334079 7.260527 5.559532 5.060135 26 C 9.121517 9.165387 2.508652 10.484641 10.527538 27 C 8.106971 7.588380 2.483274 9.410383 8.960091 28 C 10.315355 10.158978 3.777489 11.672004 11.535152 29 C 9.426478 8.755971 3.761400 10.713386 10.118202 30 C 10.455547 9.979248 4.268880 11.779439 11.353151 31 C 11.805004 11.200671 5.702460 13.114964 12.565611 32 H 2.729752 3.852394 4.308329 3.955250 4.813363 33 H 4.129991 4.489636 3.627309 5.458383 5.741183 34 H 2.885647 4.120915 4.780940 4.156785 5.109399 35 H 4.551909 3.852932 4.097885 5.573262 5.002618 36 H 3.361483 3.016063 5.347727 4.144480 3.856218 37 H 4.532274 4.639143 4.297098 5.493850 5.581735 38 H 4.018289 2.897634 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711089 4.810490 7.082709 4.396818 5.373120 43 H 7.574992 8.343804 2.209195 8.910947 9.590542 44 H 5.775758 4.881631 7.971028 6.339224 5.513376 45 H 9.244671 9.555657 2.738129 10.608532 10.890629 46 H 7.344153 6.628506 2.670668 8.604216 7.990000 47 H 11.246491 11.188687 4.651205 12.611127 12.563071 48 H 9.763942 8.836346 4.628265 10.997757 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064783 8.843785 0.000000 24 C 7.802320 2.535992 9.801302 0.000000 25 C 2.091251 7.685076 5.607199 7.944959 0.000000 26 C 8.860810 3.022857 11.099306 1.399540 9.080883 27 C 7.936791 3.768112 9.760554 1.398756 7.720650 28 C 9.888789 4.404176 12.203764 2.419884 9.895978 29 C 9.067204 4.948840 10.994791 2.420110 8.659413 30 C 9.985041 5.207662 12.159765 2.794542 9.706861 31 C 11.210631 6.617581 13.435050 4.228140 10.781462 32 H 4.949339 4.215001 4.827116 5.691298 6.038673 33 H 3.193498 3.840121 6.118095 4.646344 3.874324 34 H 2.645576 4.612648 5.095264 6.041785 4.138875 35 H 6.409982 4.863144 5.732620 4.903162 6.530398 36 H 6.161577 5.777405 4.325821 6.400534 6.584979 37 H 7.010151 4.625228 5.933980 5.362612 7.595333 38 H 3.695425 5.686338 5.117751 5.629170 3.157134 39 H 4.696119 7.296693 3.367186 7.442484 4.277548 40 H 5.036503 8.496847 2.160049 9.970516 6.306266 41 H 5.777094 9.441134 2.140363 9.854990 5.525634 42 H 1.080579 6.939707 5.170017 8.183477 3.150172 43 H 7.619124 1.079313 9.814891 2.940430 8.493805 44 H 3.135821 8.508936 6.193687 8.515220 1.080719 45 H 9.031175 2.725891 11.340423 2.160180 9.479238 46 H 7.315815 4.032306 8.856788 2.142823 6.987053 47 H 10.751084 5.063624 13.193136 3.402070 10.820751 48 H 9.376390 5.889391 11.147955 3.402579 8.736837 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520615 8.388542 33 H 5.737213 4.932113 6.831402 6.168570 7.019970 34 H 7.075900 6.483996 8.289697 7.789214 8.607697 35 H 6.228309 4.705087 7.171086 5.890006 7.028779 36 H 7.682931 6.378115 8.743789 7.617264 8.718046 37 H 6.505415 5.571010 7.606659 6.820939 7.747058 38 H 6.959870 5.265347 7.809274 6.338687 7.541538 39 H 8.828306 7.042235 9.714183 8.117314 9.400672 40 H 11.134249 10.228516 12.370569 11.558870 12.568287 41 H 11.231737 9.510602 12.167558 10.591829 11.879293 42 H 9.171250 8.481504 10.279461 9.667321 10.508088 43 H 2.911881 4.308458 4.245222 5.306971 5.283362 44 H 9.651434 8.140472 10.355434 8.957748 10.039829 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339453 3.261686 0.000000 34 H 9.971782 2.607925 1.776995 0.000000 35 H 8.275535 3.056800 4.260240 4.741855 0.000000 36 H 10.002452 2.497681 4.720025 4.531786 1.773557 37 H 9.062121 2.474144 4.856485 4.875069 1.772128 38 H 8.709864 4.038313 2.607910 3.470405 3.481983 39 H 10.552858 4.316415 4.532600 4.583820 3.554034 40 H 13.930727 4.477543 6.132900 4.634449 6.440768 41 H 13.029242 5.793653 6.596469 6.109989 5.567817 42 H 11.780022 4.913399 3.572572 2.544425 6.844847 43 H 6.622368 5.148461 4.681883 5.396944 5.917521 44 H 11.016956 6.969710 4.771450 5.191000 7.127659 45 H 4.579730 6.834842 5.941228 7.096656 6.686509 46 H 4.594105 5.578125 4.441453 5.976093 3.856710 47 H 2.673828 8.949026 7.719943 9.129487 8.186904 48 H 2.673286 8.049720 6.655079 8.309802 6.110523 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172093 4.713899 2.411614 0.000000 40 H 4.945648 6.135929 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766488 2.496798 4.293170 42 H 6.431107 7.187111 4.525689 5.368889 4.686309 43 H 6.811407 5.584014 6.681913 8.357016 9.336761 44 H 7.267921 8.342357 3.680390 4.659990 7.120913 45 H 7.986516 6.708140 7.486744 9.330539 11.168739 46 H 5.554987 4.968922 4.350186 6.025465 9.475607 47 H 9.725702 8.515253 8.840239 10.770717 13.271307 48 H 7.866962 7.239324 6.419471 8.091016 11.901732 41 42 43 44 45 41 H 0.000000 42 H 6.245816 0.000000 43 H 10.485730 7.604733 0.000000 44 H 5.789354 4.165970 9.320107 0.000000 45 H 11.665533 9.218116 2.251070 10.132430 0.000000 46 H 8.494185 7.927737 4.779865 7.380507 4.288990 47 H 13.217115 11.093186 4.694038 11.288037 2.451717 48 H 10.537384 10.067810 6.327532 8.914774 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719402628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2283 79. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000748 -0.000003530 -0.000002562 2 9 0.000000492 -0.000002531 -0.000000453 3 9 -0.000000414 0.000001669 0.000000459 4 8 -0.000000361 0.000001697 0.000000727 5 7 -0.000000061 -0.000001017 0.000003684 6 7 0.000000019 -0.000000304 -0.000001733 7 7 -0.000000140 0.000000372 0.000004406 8 7 0.000000049 -0.000001160 0.000006320 9 7 -0.000000483 0.000002527 -0.000000827 10 6 -0.000000101 0.000000078 0.000000274 11 6 0.000000116 -0.000000361 -0.000001786 12 6 0.000000244 -0.000001422 0.000001571 13 6 -0.000000216 0.000000507 0.000000301 14 6 -0.000000159 0.000001216 -0.000003160 15 6 0.000000258 -0.000001246 -0.000001890 16 6 0.000000189 -0.000000748 -0.000000243 17 6 -0.000000347 0.000002280 0.000000885 18 6 0.000000328 -0.000001421 -0.000001940 19 6 0.000000179 -0.000000456 0.000000076 20 6 -0.000000554 0.000002710 0.000000723 21 6 0.000000477 -0.000002139 0.000004536 22 6 0.000000665 -0.000003234 -0.000002266 23 6 -0.000000218 0.000001305 0.000000470 24 6 0.000000197 -0.000000581 -0.000001726 25 6 -0.000000271 0.000000544 0.000005913 26 6 0.000000398 -0.000001634 -0.000002088 27 6 -0.000000214 0.000001283 -0.000001132 28 6 0.000000201 -0.000000821 -0.000001922 29 6 -0.000000327 0.000002080 -0.000000830 30 6 -0.000000181 0.000001040 -0.000001282 31 6 -0.000000355 0.000001829 -0.000001011 32 1 0.000000371 -0.000001488 -0.000002260 33 1 0.000000265 -0.000001627 0.000001649 34 1 0.000000529 -0.000002734 0.000001144 35 1 -0.000000389 0.000002297 -0.000002762 36 1 -0.000000255 0.000001790 -0.000003111 37 1 -0.000000047 0.000000787 -0.000004587 38 1 -0.000000378 0.000001804 0.000002061 39 1 -0.000000687 0.000003360 0.000000951 40 1 0.000000293 -0.000001550 -0.000000283 41 1 -0.000000831 0.000004079 0.000001065 42 1 0.000000559 -0.000003272 0.000004172 43 1 0.000000913 -0.000004323 -0.000002598 44 1 -0.000000442 0.000001472 0.000007029 45 1 0.000000639 -0.000003026 -0.000002619 46 1 -0.000000391 0.000002030 -0.000000785 47 1 0.000000363 -0.000001610 -0.000002199 48 1 -0.000000671 0.000003477 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007029 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000059 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= 4.09D-12 DEPred=-4.39D-12 R=-9.32D-01 Trust test=-9.32D-01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00117 0.00284 0.00331 0.00460 0.00527 Eigenvalues --- 0.00685 0.01023 0.01284 0.01524 0.01619 Eigenvalues --- 0.01844 0.01859 0.01990 0.02111 0.02124 Eigenvalues --- 0.02173 0.02180 0.02196 0.02213 0.02221 Eigenvalues --- 0.02230 0.02236 0.02249 0.02257 0.02271 Eigenvalues --- 0.02286 0.02304 0.02314 0.02335 0.02510 Eigenvalues --- 0.02534 0.02741 0.02963 0.03904 0.04483 Eigenvalues --- 0.04953 0.05015 0.05472 0.05580 0.05679 Eigenvalues --- 0.05687 0.05910 0.06709 0.06739 0.07222 Eigenvalues --- 0.07733 0.08257 0.08566 0.09378 0.12479 Eigenvalues --- 0.14731 0.14805 0.15611 0.15970 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16021 0.16087 0.16106 0.16637 0.17314 Eigenvalues --- 0.18015 0.19201 0.20719 0.21966 0.22273 Eigenvalues --- 0.22774 0.22914 0.23330 0.23787 0.24063 Eigenvalues --- 0.24198 0.24637 0.24842 0.24861 0.25011 Eigenvalues --- 0.25092 0.25808 0.26070 0.26692 0.27580 Eigenvalues --- 0.28449 0.29007 0.29530 0.30928 0.31994 Eigenvalues --- 0.32052 0.32556 0.34071 0.34570 0.34700 Eigenvalues --- 0.34786 0.34828 0.35033 0.35166 0.35355 Eigenvalues --- 0.35515 0.35542 0.35547 0.35629 0.35703 Eigenvalues --- 0.35712 0.35778 0.35790 0.36036 0.36213 Eigenvalues --- 0.36495 0.40509 0.42324 0.42405 0.42859 Eigenvalues --- 0.43378 0.44410 0.45197 0.46088 0.46582 Eigenvalues --- 0.46839 0.47138 0.47715 0.47940 0.48135 Eigenvalues --- 0.48742 0.49469 0.49786 0.51232 0.52486 Eigenvalues --- 0.52917 0.54319 0.55249 0.56542 0.61630 Eigenvalues --- 0.64710 0.66169 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.57895049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31766 0.68234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 0.00000 2.10985 A38 2.19006 0.00000 -0.00000 0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 -0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 -0.00000 0.00000 0.00000 2.13099 A43 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 -0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 -0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 -0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 -0.00000 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3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 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=-9.214438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737071 2.564741 2 9 0 -3.544777 -1.107350 1.738464 3 9 0 -7.011343 -1.099632 -1.401412 4 8 0 -0.866042 0.263476 -1.274694 5 7 0 -2.120256 2.042333 0.700318 6 7 0 1.542522 -1.025597 0.240075 7 7 0 -1.828649 2.733622 -0.426345 8 7 0 -3.467584 3.764085 0.718024 9 7 0 8.636025 0.981172 -1.648113 10 6 0 -1.556167 -0.220561 -0.145400 11 6 0 -0.890705 -1.571309 0.260473 12 6 0 -1.423956 0.804108 1.004481 13 6 0 -3.034904 -0.459613 -0.480260 14 6 0 -0.808304 -2.532567 -0.929236 15 6 0 0.475830 -1.395613 0.874115 16 6 0 -3.959173 -0.888788 0.467922 17 6 0 -3.520967 -0.258252 -1.770970 18 6 0 2.648811 -0.981803 1.064801 19 6 0 -5.295036 -1.111716 0.193893 20 6 0 -4.854972 -0.468491 -2.098799 21 6 0 -3.099368 2.671314 1.364248 22 6 0 2.405623 -1.334670 2.360996 23 6 0 -5.718575 -0.891586 -1.105070 24 6 0 3.945436 -0.568350 0.497401 25 6 0 -2.664426 3.753304 -0.371681 26 6 0 5.125027 -0.624118 1.248511 27 6 0 4.006320 -0.107611 -0.821891 28 6 0 6.332205 -0.226238 0.702654 29 6 0 5.208903 0.291899 -1.378912 30 6 0 6.379043 0.234997 -0.616894 31 6 0 7.627753 0.647652 -1.187544 32 1 0 -1.534389 -2.011842 1.025342 33 1 0 -0.367353 1.031242 1.152856 34 1 0 -1.840866 0.414391 1.931293 35 1 0 -0.152134 -2.126627 -1.698665 36 1 0 -1.796703 -2.698746 -1.361657 37 1 0 -0.410329 -3.496120 -0.604013 38 1 0 -1.061903 1.216685 -1.354015 39 1 0 -2.822824 0.065031 -2.532462 40 1 0 -5.975419 -1.444157 0.967249 41 1 0 -5.224028 -0.310155 -3.104699 42 1 0 -3.501623 2.306769 2.298565 43 1 0 3.091895 -1.375270 3.193041 44 1 0 -2.689573 4.510779 -1.142106 45 1 0 5.107750 -0.987402 2.269349 46 1 0 3.094577 -0.065965 -1.404004 47 1 0 7.240190 -0.273879 1.292362 48 1 0 5.246023 0.649059 -2.401552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098861 3.609364 6.181581 2.939057 0.000000 6 N 2.557018 5.304005 8.710257 3.123686 4.799996 7 N 5.965162 4.731233 6.519579 2.783510 1.353620 8 N 7.173643 4.977764 6.380124 4.795123 2.186329 9 N 9.344851 12.814163 15.787044 9.536447 11.060686 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690274 2.947929 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420319 2.913774 14 C 3.907560 4.078744 6.383881 2.817894 5.030543 15 C 1.746420 4.122557 7.830925 3.028296 4.311536 16 C 5.224234 1.354168 3.585332 3.732543 3.468010 17 C 6.263108 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231381 9.970690 4.402062 5.658820 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400926 4.104795 2.352579 4.138416 4.649512 21 C 5.974340 3.823183 6.096923 4.213009 1.339807 22 C 1.715954 5.987193 10.143481 5.145493 5.886049 23 C 7.484981 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611442 11.132779 5.194475 6.606774 25 C 7.101068 5.371563 6.595986 4.028464 2.091107 26 C 4.702330 8.697072 12.431399 6.561044 7.739806 27 C 4.972723 8.035792 11.077402 4.907407 6.668906 28 C 6.075434 9.970157 13.536624 7.480942 8.751601 29 C 6.288947 9.396960 12.299239 6.075906 7.816891 30 C 6.760020 10.287459 13.479583 7.274941 8.788606 31 C 8.189622 11.681909 14.744555 8.502926 10.026607 32 H 2.768343 2.316961 6.059561 3.303623 4.109162 33 H 3.302344 3.874602 7.430176 2.594447 2.073587 34 H 3.426758 2.292639 6.335063 3.354312 2.059989 35 H 4.375185 4.935870 6.942034 2.530219 5.197004 36 H 4.777778 3.898596 5.454467 3.106196 5.180179 37 H 3.805474 4.584559 7.067700 3.846043 5.941345 38 H 5.231094 4.596655 6.384623 0.976351 2.453995 39 H 6.480291 4.487371 4.492150 2.334599 3.854113 40 H 6.918754 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873659 3.460027 6.132824 4.887690 2.128966 43 H 2.451549 6.799484 11.102269 6.189621 6.712688 44 H 8.037852 6.371219 7.086723 4.624114 3.132391 45 H 4.431610 8.669628 12.663313 7.057700 7.992823 46 H 4.903114 7.418935 10.158646 3.976400 6.005628 47 H 6.773650 10.826320 14.527370 8.519949 9.660916 48 H 7.111387 9.874355 12.421805 6.227024 8.113253 6 7 8 9 10 6 N 0.000000 7 N 5.093195 0.000000 8 N 6.947708 2.248898 0.000000 9 N 7.609873 10.680506 12.642807 0.000000 10 C 3.224678 2.979996 4.502934 10.372227 0.000000 11 C 2.493755 4.459135 5.942733 10.045718 1.559517 12 C 3.568211 2.435994 3.608314 10.405327 1.545850 13 C 4.668196 3.413899 4.411657 11.817374 1.534907 14 C 3.027314 5.387648 7.030864 10.102401 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508110 4.296592 4.685449 12.907880 2.568488 17 C 5.502004 3.690971 4.730447 12.220627 2.550360 18 C 1.380567 6.006292 7.749451 6.860023 4.441387 19 C 6.838257 5.214131 5.233329 14.207310 3.858552 20 C 6.834371 4.712670 5.270107 13.576142 3.841790 21 C 6.039707 2.196551 1.321868 12.233166 3.608802 22 C 2.310579 6.499948 7.949290 7.762344 4.818614 23 C 7.385859 5.360442 5.483239 14.486431 4.323990 24 C 2.459530 6.715384 8.589035 5.385711 5.549935 25 C 6.396137 1.319570 1.353749 11.705307 4.131713 26 C 3.743323 7.901466 9.662851 4.826437 6.836973 27 C 2.835625 6.501993 8.556903 4.827242 5.604610 28 C 4.877911 8.754139 10.581057 3.505928 7.933829 29 C 4.218918 7.509762 9.577820 3.506099 6.895675 30 C 5.071038 8.581704 10.544786 2.591169 7.962248 31 C 6.470541 9.713611 11.681175 1.157571 9.283547 32 H 3.325163 4.971259 6.098608 10.933565 2.140047 33 H 2.951505 2.743603 4.155591 9.429144 2.160037 34 H 4.047357 3.307180 3.916463 11.085966 2.190176 35 H 2.800507 5.296369 7.178654 9.321626 2.831436 36 H 4.063915 5.512391 6.991788 11.066422 2.771018 37 H 3.260305 6.391626 7.987813 10.147552 3.500365 38 H 3.788402 1.936380 4.070613 9.705245 1.941835 39 H 5.285137 3.541961 4.966324 11.529380 2.717360 40 H 7.564616 6.049103 5.785942 15.040500 4.718577 41 H 7.581924 5.288360 5.856427 13.996079 4.713669 42 H 6.386349 3.225862 2.150125 12.831835 4.018105 43 H 3.353033 7.361704 8.692838 7.728323 5.838066 44 H 7.104401 2.100426 2.150102 11.873641 4.966247 45 H 4.102470 8.320241 9.925703 5.627656 7.129295 46 H 2.456168 5.747317 7.888867 5.644797 4.820518 47 H 5.842585 9.707876 11.458247 3.488538 8.913243 48 H 4.847534 7.635301 9.765351 3.488565 7.219159 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447533 5.913080 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838492 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173753 21 C 4.908805 2.534344 3.634428 6.131021 5.437111 22 C 3.915862 4.591316 6.199822 4.752884 2.436931 23 C 5.063108 5.076351 2.789100 5.180202 6.522413 24 C 4.944726 5.565172 7.049311 5.337742 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169475 6.707351 8.342673 6.602210 4.727622 27 C 5.224440 5.801272 7.058290 5.391896 4.123074 28 C 7.360378 7.830118 9.444389 7.679134 5.974443 29 C 6.585161 7.066664 8.326626 6.662327 5.506887 30 C 7.541999 7.989965 9.440527 7.708108 6.303167 31 C 8.921024 9.314660 10.743303 9.019289 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829346 4.234780 3.124231 35 H 2.166123 4.184942 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781751 3.762086 39 H 3.769771 3.874665 2.128794 3.657340 4.961790 40 H 5.135175 5.076603 3.422168 5.610737 6.452104 41 H 5.629616 5.706793 3.420859 5.400960 7.035450 42 H 5.100020 2.872167 3.948742 6.410292 5.617547 43 H 4.949695 5.471050 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026140 7.293367 6.997885 45 H 6.352794 6.890035 8.610559 6.900593 4.854688 46 H 4.573731 5.193743 6.211183 4.641337 3.716937 47 H 8.298167 8.735695 10.428530 8.649591 6.869482 48 H 7.048109 7.490910 8.572880 6.996095 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770543 4.311577 6.817367 4.527915 4.993317 22 C 6.655311 7.304539 1.365202 8.002887 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809535 1.474491 9.261409 9.175914 25 C 4.891863 4.334080 7.260525 5.559533 5.060136 26 C 9.121516 9.165388 2.508652 10.484641 10.527539 27 C 8.106968 7.588379 2.483274 9.410381 8.960090 28 C 10.315354 10.158979 3.777489 11.672003 11.535153 29 C 9.426475 8.755970 3.761400 10.713384 10.118202 30 C 10.455545 9.979248 4.268880 11.779437 11.353151 31 C 11.805002 11.200670 5.702460 13.114963 12.565611 32 H 2.729751 3.852393 4.308329 3.955250 4.813362 33 H 4.129991 4.489636 3.627306 5.458383 5.741183 34 H 2.885646 4.120915 4.780937 4.156785 5.109399 35 H 4.551911 3.852933 4.097885 5.573264 5.002620 36 H 3.361485 3.016063 5.347728 4.144482 3.856219 37 H 4.532275 4.639143 4.297099 5.493851 5.581736 38 H 4.018289 2.897635 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083101 42 H 3.711090 4.810491 7.082706 4.396819 5.373121 43 H 7.574991 8.343805 2.209195 8.910946 9.590542 44 H 5.775759 4.881632 7.971025 6.339226 5.513378 45 H 9.244672 9.555658 2.738129 10.608532 10.890630 46 H 7.344149 6.628503 2.670668 8.604213 7.989999 47 H 11.246490 11.188688 4.651205 12.611127 12.563072 48 H 9.763938 8.836344 4.628265 10.997755 10.167137 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064785 8.843785 0.000000 24 C 7.802314 2.535992 9.801301 0.000000 25 C 2.091251 7.685077 5.607200 7.944953 0.000000 26 C 8.860809 3.022857 11.099306 1.399540 9.080883 27 C 7.936777 3.768112 9.760553 1.398756 7.720635 28 C 9.888786 4.404176 12.203764 2.419884 9.895976 29 C 9.067189 4.948840 10.994790 2.420109 8.659397 30 C 9.985031 5.207662 12.159765 2.794542 9.706851 31 C 11.210619 6.617581 13.435049 4.228139 10.781450 32 H 4.949340 4.215001 4.827115 5.691299 6.038673 33 H 3.193498 3.840122 6.118095 4.646339 3.874323 34 H 2.645576 4.612648 5.095264 6.041780 4.138875 35 H 6.409982 4.863143 5.732622 4.903163 6.530398 36 H 6.161578 5.777404 4.325823 6.400535 6.584979 37 H 7.010151 4.625227 5.933981 5.362614 7.595333 38 H 3.695425 5.686340 5.117751 5.629168 3.157134 39 H 4.696119 7.296694 3.367186 7.442485 4.277549 40 H 5.036505 8.496846 2.160048 9.970515 6.306267 41 H 5.777095 9.441134 2.140363 9.854991 5.525635 42 H 1.080579 6.939707 5.170018 8.183471 3.150172 43 H 7.619124 1.079313 9.814891 2.940430 8.493807 44 H 3.135821 8.508938 6.193688 8.515215 1.080719 45 H 9.031179 2.725892 11.340424 2.160180 9.479244 46 H 7.315796 4.032306 8.856786 2.142823 6.987033 47 H 10.751083 5.063625 13.193136 3.402070 10.820752 48 H 9.376370 5.889390 11.147954 3.402579 8.736814 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520616 8.388542 33 H 5.737212 4.932101 6.831399 6.168558 7.019963 34 H 7.075899 6.483987 8.289695 7.789204 8.607690 35 H 6.228307 4.705092 7.171085 5.890011 7.028781 36 H 7.682930 6.378120 8.743788 7.617269 8.718048 37 H 6.505413 5.571019 7.606660 6.820948 7.747062 38 H 6.959871 5.265339 7.809274 6.338680 7.541534 39 H 8.828307 7.042234 9.714184 8.117314 9.400672 40 H 11.134248 10.228513 12.370568 11.558868 12.568286 41 H 11.231738 9.510602 12.167559 10.591829 11.879293 42 H 9.171249 8.481490 10.279457 9.667306 10.508078 43 H 2.911882 4.308458 4.245222 5.306970 5.283361 44 H 9.651435 8.140457 10.355431 8.957731 10.039819 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339445 3.261686 0.000000 34 H 9.971775 2.607926 1.776995 0.000000 35 H 8.275537 3.056800 4.260238 4.741854 0.000000 36 H 10.002454 2.497681 4.720025 4.531787 1.773557 37 H 9.062125 2.474144 4.856485 4.875069 1.772128 38 H 8.709859 4.038314 2.607910 3.470405 3.481982 39 H 10.552858 4.316414 4.532600 4.583819 3.554035 40 H 13.930725 4.477542 6.132900 4.634448 6.440770 41 H 13.029242 5.793652 6.596469 6.109989 5.567819 42 H 11.780011 4.913401 3.572572 2.544425 6.844847 43 H 6.622368 5.148461 4.681885 5.396945 5.917520 44 H 11.016944 6.969711 4.771450 5.191000 7.127658 45 H 4.579730 6.834841 5.941232 7.096659 6.686505 46 H 4.594104 5.578126 4.441436 5.976080 3.856719 47 H 2.673828 8.949026 7.719943 9.129486 8.186902 48 H 2.673286 8.049721 6.655064 8.309790 6.110530 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172093 4.713899 2.411614 0.000000 40 H 4.945651 6.135931 6.050702 4.946158 0.000000 41 H 4.526601 6.290906 4.766489 2.496798 4.293170 42 H 6.431109 7.187112 4.525689 5.368890 4.686311 43 H 6.811406 5.584012 6.681915 8.357017 9.336759 44 H 7.267921 8.342357 3.680390 4.659991 7.120914 45 H 7.986513 6.708134 7.486748 9.330541 11.168739 46 H 5.554993 4.968934 4.350174 6.025463 9.475604 47 H 9.725700 8.515251 8.840240 10.770719 13.271307 48 H 7.866968 7.239335 6.419460 8.091014 11.901729 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485731 7.604734 0.000000 44 H 5.789355 4.165970 9.320109 0.000000 45 H 11.665534 9.218120 2.251072 10.132437 0.000000 46 H 8.494184 7.927719 4.779865 7.380485 4.288990 47 H 13.217117 11.093185 4.694039 11.288037 2.451717 48 H 10.537384 10.067791 6.327531 8.914750 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720550837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3655 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2549 2084. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000726 -0.000003531 -0.000002441 2 9 0.000000512 -0.000002548 -0.000000437 3 9 -0.000000301 0.000001677 0.000000484 4 8 -0.000000328 0.000001705 0.000000702 5 7 0.000000165 -0.000001085 0.000003457 6 7 0.000000139 -0.000000321 -0.000001691 7 7 -0.000000165 0.000000567 0.000004331 8 7 0.000000085 -0.000001150 0.000006190 9 7 -0.000000418 0.000002518 -0.000000861 10 6 0.000000009 0.000000144 0.000000209 11 6 0.000000116 -0.000000427 -0.000001811 12 6 0.000000260 -0.000001471 0.000001617 13 6 -0.000000075 0.000000551 0.000000294 14 6 -0.000000163 0.000001210 -0.000003161 15 6 0.000000320 -0.000001210 -0.000001931 16 6 0.000000124 -0.000000819 0.000000016 17 6 -0.000000508 0.000002311 0.000000632 18 6 0.000000296 -0.000001415 -0.000001944 19 6 0.000000064 -0.000000476 -0.000000010 20 6 -0.000000550 0.000002702 0.000000789 21 6 0.000000204 -0.000001947 0.000004646 22 6 0.000000677 -0.000003188 -0.000002386 23 6 -0.000000277 0.000001313 0.000000384 24 6 0.000000141 -0.000000589 -0.000001707 25 6 -0.000000224 0.000000358 0.000006059 26 6 0.000000367 -0.000001544 -0.000002100 27 6 -0.000000209 0.000001211 -0.000001130 28 6 0.000000186 -0.000000755 -0.000001915 29 6 -0.000000330 0.000001991 -0.000000840 30 6 -0.000000112 0.000001036 -0.000001289 31 6 -0.000000472 0.000001814 -0.000000955 32 1 0.000000328 -0.000001494 -0.000002228 33 1 0.000000284 -0.000001631 0.000001635 34 1 0.000000492 -0.000002761 0.000001201 35 1 -0.000000381 0.000002312 -0.000002765 36 1 -0.000000281 0.000001786 -0.000003118 37 1 -0.000000049 0.000000793 -0.000004583 38 1 -0.000000410 0.000001793 0.000002099 39 1 -0.000000673 0.000003377 0.000000970 40 1 0.000000313 -0.000001559 -0.000000272 41 1 -0.000000811 0.000004081 0.000001100 42 1 0.000000525 -0.000003322 0.000004257 43 1 0.000000899 -0.000004324 -0.000002602 44 1 -0.000000442 0.000001446 0.000007061 45 1 0.000000632 -0.000002964 -0.000002583 46 1 -0.000000365 0.000001977 -0.000000799 47 1 0.000000343 -0.000001556 -0.000002177 48 1 -0.000000663 0.000003414 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007061 RMS 0.000001919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000048 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= 6.37D-12 DEPred=-9.21D-12 R=-6.91D-01 Trust test=-6.91D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00225 0.00285 0.00347 0.00541 Eigenvalues --- 0.00690 0.01018 0.01306 0.01535 0.01586 Eigenvalues --- 0.01843 0.01870 0.01988 0.02113 0.02123 Eigenvalues --- 0.02173 0.02180 0.02199 0.02214 0.02222 Eigenvalues --- 0.02230 0.02237 0.02248 0.02257 0.02269 Eigenvalues --- 0.02282 0.02305 0.02315 0.02335 0.02516 Eigenvalues --- 0.02533 0.02743 0.02963 0.03913 0.04604 Eigenvalues --- 0.04953 0.05057 0.05508 0.05594 0.05685 Eigenvalues --- 0.05711 0.05897 0.06722 0.06791 0.07225 Eigenvalues --- 0.07786 0.08276 0.08514 0.09392 0.12701 Eigenvalues --- 0.14799 0.15379 0.15604 0.15972 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16012 Eigenvalues --- 0.16027 0.16087 0.16107 0.16639 0.17256 Eigenvalues --- 0.18301 0.19245 0.20550 0.21977 0.22334 Eigenvalues --- 0.22773 0.23256 0.23318 0.24043 0.24212 Eigenvalues --- 0.24286 0.24662 0.24845 0.24854 0.25017 Eigenvalues --- 0.25106 0.25819 0.26106 0.26668 0.27571 Eigenvalues --- 0.28595 0.29241 0.29539 0.31046 0.32032 Eigenvalues --- 0.32265 0.32587 0.33992 0.34571 0.34703 Eigenvalues --- 0.34788 0.34823 0.35005 0.35150 0.35365 Eigenvalues --- 0.35515 0.35544 0.35568 0.35630 0.35705 Eigenvalues --- 0.35752 0.35788 0.35812 0.36061 0.36225 Eigenvalues --- 0.36448 0.40631 0.42367 0.42857 0.43167 Eigenvalues --- 0.43585 0.44203 0.45323 0.46241 0.46619 Eigenvalues --- 0.46916 0.47135 0.47705 0.48036 0.48150 Eigenvalues --- 0.48832 0.49672 0.49860 0.51176 0.52575 Eigenvalues --- 0.53368 0.54499 0.55713 0.56551 0.61609 Eigenvalues --- 0.64692 0.66476 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.72222497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53289 0.46711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 -0.00000 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-3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.451225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737062 2.564743 2 9 0 -3.544779 -1.107352 1.738462 3 9 0 -7.011340 -1.099636 -1.401419 4 8 0 -0.866041 0.263481 -1.274690 5 7 0 -2.120261 2.042333 0.700323 6 7 0 1.542524 -1.025596 0.240075 7 7 0 -1.828652 2.733625 -0.426338 8 7 0 -3.467595 3.764080 0.718027 9 7 0 8.636029 0.981159 -1.648119 10 6 0 -1.556167 -0.220558 -0.145398 11 6 0 -0.890704 -1.571306 0.260475 12 6 0 -1.423959 0.804109 1.004485 13 6 0 -3.034903 -0.459612 -0.480260 14 6 0 -0.808302 -2.532563 -0.929235 15 6 0 0.475832 -1.395609 0.874116 16 6 0 -3.959173 -0.888789 0.467919 17 6 0 -3.520965 -0.258249 -1.770971 18 6 0 2.648812 -0.981800 1.064802 19 6 0 -5.295036 -1.111719 0.193888 20 6 0 -4.854968 -0.468490 -2.098802 21 6 0 -3.099377 2.671310 1.364251 22 6 0 2.405624 -1.334663 2.360997 23 6 0 -5.718573 -0.891588 -1.105076 24 6 0 3.945438 -0.568350 0.497400 25 6 0 -2.664434 3.753305 -0.371676 26 6 0 5.125029 -0.624115 1.248511 27 6 0 4.006322 -0.107616 -0.821893 28 6 0 6.332207 -0.226239 0.702652 29 6 0 5.208906 0.291891 -1.378916 30 6 0 6.379046 0.234991 -0.616897 31 6 0 7.627757 0.647642 -1.187549 32 1 0 -1.534388 -2.011840 1.025344 33 1 0 -0.367357 1.031246 1.152861 34 1 0 -1.840869 0.414390 1.931296 35 1 0 -0.152133 -2.126622 -1.698664 36 1 0 -1.796702 -2.698744 -1.361655 37 1 0 -0.410326 -3.496116 -0.604012 38 1 0 -1.061903 1.216690 -1.354010 39 1 0 -2.822820 0.065035 -2.532461 40 1 0 -5.975419 -1.444162 0.967243 41 1 0 -5.224023 -0.310154 -3.104702 42 1 0 -3.501635 2.306762 2.298566 43 1 0 3.091896 -1.375261 3.193043 44 1 0 -2.689581 4.510781 -1.142099 45 1 0 5.107751 -0.987396 2.269350 46 1 0 3.094579 -0.065972 -1.404007 47 1 0 7.240192 -0.273879 1.292360 48 1 0 5.246027 0.649047 -2.401558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621151 4.258392 6.295939 0.000000 5 N 5.098857 3.609363 6.181581 2.939057 0.000000 6 N 2.557018 5.304007 8.710256 3.123686 4.800001 7 N 5.965158 4.731232 6.519580 2.783511 1.353620 8 N 7.173640 4.977761 6.380119 4.795122 2.186329 9 N 9.344851 12.814167 15.787043 9.536448 11.060698 10 C 3.868216 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690271 2.947928 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913773 14 C 3.907562 4.078742 6.383879 2.817896 5.030543 15 C 1.746420 4.122559 7.830925 3.028294 4.311536 16 C 5.224236 1.354168 3.585332 3.732543 3.468009 17 C 6.263108 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231384 9.970690 4.402061 5.658824 19 C 6.523387 2.334337 2.343256 4.864555 4.503745 20 C 7.400926 4.104795 2.352579 4.138416 4.649511 21 C 5.974338 3.823180 6.096918 4.213008 1.339807 22 C 1.715954 5.987196 10.143482 5.145491 5.886049 23 C 7.484982 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611445 11.132778 5.194475 6.606780 25 C 7.101064 5.371562 6.595984 4.028464 2.091107 26 C 4.702330 8.697076 12.431399 6.561043 7.739811 27 C 4.972723 8.035796 11.077402 4.907409 6.668916 28 C 6.075434 9.970161 13.536624 7.480941 8.751608 29 C 6.288947 9.396964 12.299238 6.075907 7.816903 30 C 6.760020 10.287463 13.479582 7.274942 8.788616 31 C 8.189622 11.681913 14.744554 8.502927 10.026618 32 H 2.768343 2.316961 6.059562 3.303623 4.109161 33 H 3.302340 3.874602 7.430176 2.594446 2.073587 34 H 3.426756 2.292639 6.335064 3.354312 2.059989 35 H 4.375187 4.935868 6.942029 2.530220 5.197004 36 H 4.777779 3.898593 5.454464 3.106199 5.180179 37 H 3.805477 4.584558 7.067698 3.846044 5.941345 38 H 5.231091 4.596654 6.384623 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334600 3.854113 40 H 6.918756 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873657 3.460022 6.132819 4.887689 2.128966 43 H 2.451549 6.799487 11.102271 6.189618 6.712688 44 H 8.037848 6.371218 7.086722 4.624114 3.132391 45 H 4.431610 8.669631 12.663314 7.057698 7.992826 46 H 4.903114 7.418939 10.158645 3.976402 6.005640 47 H 6.773650 10.826323 14.527370 8.519948 9.660922 48 H 7.111387 9.874359 12.421803 6.227027 8.113267 6 7 8 9 10 6 N 0.000000 7 N 5.093199 0.000000 8 N 6.947713 2.248898 0.000000 9 N 7.609873 10.680517 12.642824 0.000000 10 C 3.224679 2.979996 4.502933 10.372230 0.000000 11 C 2.493754 4.459136 5.942732 10.045718 1.559517 12 C 3.568216 2.435994 3.608314 10.405336 1.545851 13 C 4.668197 3.413900 4.411654 11.817376 1.534907 14 C 3.027312 5.387649 7.030862 10.102397 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508112 4.296592 4.685445 12.907883 2.568488 17 C 5.502003 3.690972 4.730444 12.220627 2.550360 18 C 1.380567 6.006295 7.749456 6.860023 4.441387 19 C 6.838258 5.214132 5.233325 14.207311 3.858552 20 C 6.834370 4.712671 5.270103 13.576141 3.841790 21 C 6.039713 2.196551 1.321868 12.233182 3.608801 22 C 2.310579 6.499947 7.949291 7.762344 4.818613 23 C 7.385859 5.360442 5.483234 14.486430 4.323990 24 C 2.459530 6.715389 8.589044 5.385710 5.549937 25 C 6.396141 1.319570 1.353749 11.705322 4.131712 26 C 3.743323 7.901469 9.662859 4.826437 6.836974 27 C 2.835625 6.502003 8.556917 4.827242 5.604613 28 C 4.877911 8.754144 10.581068 3.505928 7.933830 29 C 4.218918 7.509774 9.577836 3.506099 6.895679 30 C 5.071038 8.581713 10.544801 2.591169 7.962251 31 C 6.470541 9.713621 11.681191 1.157571 9.283550 32 H 3.325163 4.971259 6.098605 10.933564 2.140047 33 H 2.951511 2.743602 4.155592 9.429154 2.160037 34 H 4.047361 3.307180 3.916463 11.085975 2.190176 35 H 2.800506 5.296370 7.178653 9.321623 2.831436 36 H 4.063913 5.512393 6.991785 11.066418 2.771018 37 H 3.260302 6.391627 7.987811 10.147545 3.500365 38 H 3.788403 1.936381 4.070613 9.705249 1.941835 39 H 5.285136 3.541962 4.966321 11.529378 2.717360 40 H 7.564617 6.049103 5.785938 15.040502 4.718577 41 H 7.581922 5.288361 5.856423 13.996076 4.713669 42 H 6.386354 3.225862 2.150125 12.831852 4.018103 43 H 3.353033 7.361702 8.692838 7.728323 5.838065 44 H 7.104405 2.100426 2.150102 11.873656 4.966247 45 H 4.102470 8.320242 9.925708 5.627656 7.129295 46 H 2.456168 5.747329 7.888882 5.644797 4.820522 47 H 5.842585 9.707880 11.458258 3.488538 8.913244 48 H 4.847534 7.635315 9.765370 3.488565 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482313 17 C 3.573396 3.637196 1.393821 3.638620 4.925896 18 C 3.677313 4.447536 5.913080 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838489 5.817750 20 C 4.743183 4.798096 2.435651 4.690820 6.173752 21 C 4.908804 2.534343 3.634425 6.131019 5.437112 22 C 3.915862 4.591316 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180200 6.522414 24 C 4.944726 5.565178 7.049312 5.337740 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169475 6.707355 8.342673 6.602209 4.727622 27 C 5.224440 5.801281 7.058291 5.391892 4.123074 28 C 7.360378 7.830124 9.444390 7.679132 5.974442 29 C 6.585161 7.066673 8.326628 6.662323 5.506887 30 C 7.541999 7.989973 9.440529 7.708105 6.303167 31 C 8.921024 9.314669 10.743304 9.019286 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584239 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184943 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769771 3.874665 2.128794 3.657340 4.961789 40 H 5.135174 5.076603 3.422168 5.610734 6.452105 41 H 5.629616 5.706793 3.420859 5.400958 7.035449 42 H 5.100018 2.872167 3.948738 6.410289 5.617548 43 H 4.949695 5.471049 7.202029 5.791724 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352794 6.890037 8.610559 6.900593 4.854688 46 H 4.573730 5.193753 6.211185 4.641332 3.716937 47 H 8.298167 8.735700 10.428531 8.649590 6.869482 48 H 7.048109 7.490920 8.572882 6.996090 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828710 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770539 4.311574 6.817373 4.527911 4.993313 22 C 6.655313 7.304538 1.365202 8.002889 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911158 7.809535 1.474491 9.261410 9.175913 25 C 4.891861 4.334079 7.260528 5.559531 5.060134 26 C 9.121518 9.165387 2.508652 10.484643 10.527538 27 C 8.106970 7.588378 2.483274 9.410382 8.960089 28 C 10.315356 10.158978 3.777489 11.672005 11.535152 29 C 9.426477 8.755969 3.761400 10.713385 10.118200 30 C 10.455547 9.979247 4.268880 11.779439 11.353149 31 C 11.805004 11.200670 5.702460 13.114964 12.565610 32 H 2.729752 3.852394 4.308329 3.955251 4.813364 33 H 4.129991 4.489636 3.627311 5.458383 5.741183 34 H 2.885647 4.120915 4.780941 4.156785 5.109399 35 H 4.551908 3.852930 4.097884 5.573260 5.002617 36 H 3.361482 3.016063 5.347727 4.144478 3.856217 37 H 4.532274 4.639143 4.297097 5.493850 5.581735 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083101 42 H 3.711085 4.810487 7.082712 4.396814 5.373116 43 H 7.574993 8.343804 2.209195 8.910948 9.590542 44 H 5.775758 4.881631 7.971028 6.339224 5.513376 45 H 9.244674 9.555657 2.738129 10.608533 10.890629 46 H 7.344151 6.628503 2.670668 8.604214 7.989998 47 H 11.246492 11.188688 4.651205 12.611128 12.563071 48 H 9.763941 8.836343 4.628265 10.997756 10.167136 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064781 8.843786 0.000000 24 C 7.802323 2.535992 9.801301 0.000000 25 C 2.091251 7.685077 5.607198 7.944960 0.000000 26 C 8.860817 3.022857 11.099306 1.399540 9.080888 27 C 7.936789 3.768112 9.760553 1.398756 7.720647 28 C 9.888796 4.404176 12.203764 2.419884 9.895984 29 C 9.067203 4.948840 10.994790 2.420109 8.659411 30 C 9.985044 5.207662 12.159764 2.794542 9.706863 31 C 11.210634 6.617581 13.435049 4.228139 10.781464 32 H 4.949338 4.215001 4.827116 5.691298 6.038672 33 H 3.193499 3.840122 6.118095 4.646346 3.874323 34 H 2.645576 4.612649 5.095264 6.041786 4.138875 35 H 6.409981 4.863144 5.732618 4.903162 6.530398 36 H 6.161575 5.777404 4.325820 6.400534 6.584979 37 H 7.010150 4.625228 5.933980 5.362611 7.595333 38 H 3.695425 5.686337 5.117751 5.629170 3.157135 39 H 4.696117 7.296692 3.367186 7.442483 4.277547 40 H 5.036501 8.496848 2.160048 9.970516 6.306266 41 H 5.777091 9.441134 2.140363 9.854989 5.525634 42 H 1.080579 6.939710 5.170013 8.183480 3.150172 43 H 7.619126 1.079313 9.814892 2.940430 8.493805 44 H 3.135821 8.508937 6.193687 8.515221 1.080719 45 H 9.031185 2.725892 11.340424 2.160180 9.479247 46 H 7.315809 4.032306 8.856786 2.142823 6.987046 47 H 10.751093 5.063624 13.193136 3.402070 10.820759 48 H 9.376387 5.889390 11.147953 3.402579 8.736831 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073154 7.520615 8.388542 33 H 5.737218 4.932112 6.831406 6.168570 7.019972 34 H 7.075904 6.483995 8.289701 7.789213 8.607699 35 H 6.228306 4.705089 7.171084 5.890007 7.028779 36 H 7.682929 6.378117 8.743787 7.617266 8.718045 37 H 6.505411 5.571012 7.606656 6.820941 7.747056 38 H 6.959871 5.265344 7.809275 6.338685 7.541538 39 H 8.828306 7.042232 9.714182 8.117312 9.400671 40 H 11.134250 10.228515 12.370570 11.558870 12.568288 41 H 11.231736 9.510600 12.167557 10.591827 11.879291 42 H 9.171258 8.481503 10.279469 9.667321 10.508092 43 H 2.911882 4.308458 4.245222 5.306970 5.283361 44 H 9.651440 8.140469 10.355439 8.957745 10.039831 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339455 3.261686 0.000000 34 H 9.971784 2.607925 1.776995 0.000000 35 H 8.275534 3.056800 4.260240 4.741855 0.000000 36 H 10.002451 2.497681 4.720026 4.531786 1.773557 37 H 9.062119 2.474144 4.856485 4.875069 1.772128 38 H 8.709863 4.038314 2.607909 3.470405 3.481983 39 H 10.552856 4.316416 4.532600 4.583820 3.554033 40 H 13.930727 4.477543 6.132900 4.634449 6.440767 41 H 13.029239 5.793653 6.596469 6.109989 5.567815 42 H 11.780026 4.913398 3.572573 2.544425 6.844845 43 H 6.622368 5.148461 4.681884 5.396946 5.917521 44 H 11.016958 6.969710 4.771449 5.191000 7.127659 45 H 4.579730 6.834841 5.941235 7.096662 6.686505 46 H 4.594104 5.578126 4.441448 5.976089 3.856714 47 H 2.673828 8.949026 7.719949 9.129492 8.186901 48 H 2.673286 8.049720 6.655077 8.309800 6.110526 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172094 4.713899 2.411614 0.000000 40 H 4.945646 6.135929 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766489 2.496798 4.293170 42 H 6.431104 7.187109 4.525689 5.368887 4.686305 43 H 6.811407 5.584013 6.681912 8.357016 9.336762 44 H 7.267921 8.342357 3.680390 4.659990 7.120912 45 H 7.986513 6.708134 7.486746 9.330539 11.168741 46 H 5.554990 4.968927 4.350180 6.025462 9.475606 47 H 9.725699 8.515248 8.840241 10.770717 13.271309 48 H 7.866964 7.239327 6.419467 8.091013 11.901730 41 42 43 44 45 41 H 0.000000 42 H 6.245812 0.000000 43 H 10.485730 7.604737 0.000000 44 H 5.789354 4.165970 9.320107 0.000000 45 H 11.665532 9.218126 2.251071 10.132439 0.000000 46 H 8.494182 7.927733 4.779865 7.380499 4.288990 47 H 13.217115 11.093196 4.694039 11.288044 2.451717 48 H 10.537382 10.067808 6.327532 8.914768 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719751126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2433 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2750 1988. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000744 -0.000003572 -0.000002493 2 9 0.000000512 -0.000002533 -0.000000439 3 9 -0.000000331 0.000001688 0.000000493 4 8 -0.000000360 0.000001676 0.000000691 5 7 0.000000092 -0.000001109 0.000003555 6 7 0.000000166 -0.000000255 -0.000001703 7 7 -0.000000226 0.000000504 0.000004218 8 7 0.000000182 -0.000001126 0.000006236 9 7 -0.000000365 0.000002578 -0.000000872 10 6 0.000000018 0.000000110 0.000000237 11 6 0.000000088 -0.000000390 -0.000001805 12 6 0.000000267 -0.000001497 0.000001601 13 6 -0.000000085 0.000000549 0.000000267 14 6 -0.000000157 0.000001214 -0.000003163 15 6 0.000000280 -0.000001232 -0.000001892 16 6 0.000000102 -0.000000823 -0.000000006 17 6 -0.000000473 0.000002293 0.000000677 18 6 0.000000251 -0.000001418 -0.000001959 19 6 0.000000080 -0.000000451 0.000000001 20 6 -0.000000566 0.000002695 0.000000790 21 6 0.000000256 -0.000001929 0.000004657 22 6 0.000000691 -0.000003222 -0.000002347 23 6 -0.000000245 0.000001321 0.000000393 24 6 0.000000143 -0.000000598 -0.000001722 25 6 -0.000000275 0.000000405 0.000006054 26 6 0.000000408 -0.000001592 -0.000002102 27 6 -0.000000207 0.000001241 -0.000001128 28 6 0.000000208 -0.000000745 -0.000002004 29 6 -0.000000249 0.000002042 -0.000000786 30 6 -0.000000067 0.000001071 -0.000001310 31 6 -0.000000646 0.000001727 -0.000000886 32 1 0.000000342 -0.000001494 -0.000002239 33 1 0.000000284 -0.000001621 0.000001645 34 1 0.000000495 -0.000002759 0.000001190 35 1 -0.000000380 0.000002309 -0.000002765 36 1 -0.000000275 0.000001791 -0.000003118 37 1 -0.000000050 0.000000788 -0.000004580 38 1 -0.000000397 0.000001809 0.000002091 39 1 -0.000000665 0.000003357 0.000000964 40 1 0.000000308 -0.000001545 -0.000000275 41 1 -0.000000813 0.000004077 0.000001093 42 1 0.000000553 -0.000003303 0.000004244 43 1 0.000000900 -0.000004331 -0.000002605 44 1 -0.000000440 0.000001442 0.000007046 45 1 0.000000632 -0.000003004 -0.000002595 46 1 -0.000000380 0.000001998 -0.000000792 47 1 0.000000331 -0.000001581 -0.000002187 48 1 -0.000000679 0.000003446 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007046 RMS 0.000001922 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 0.000000044 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= 9.09D-12 DEPred=-4.45D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00131 0.00291 0.00320 0.00406 0.00542 Eigenvalues --- 0.00673 0.01020 0.01285 0.01524 0.01597 Eigenvalues --- 0.01845 0.01860 0.01996 0.02113 0.02127 Eigenvalues --- 0.02173 0.02180 0.02195 0.02214 0.02221 Eigenvalues --- 0.02231 0.02237 0.02244 0.02255 0.02270 Eigenvalues --- 0.02286 0.02304 0.02313 0.02335 0.02506 Eigenvalues --- 0.02531 0.02777 0.02961 0.03891 0.04553 Eigenvalues --- 0.04934 0.04997 0.05450 0.05572 0.05674 Eigenvalues --- 0.05685 0.05906 0.06701 0.06742 0.07225 Eigenvalues --- 0.07764 0.08217 0.08547 0.09389 0.12239 Eigenvalues --- 0.14370 0.14753 0.15600 0.15967 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16007 Eigenvalues --- 0.16024 0.16085 0.16107 0.16642 0.17204 Eigenvalues --- 0.17983 0.19105 0.20446 0.21975 0.22317 Eigenvalues --- 0.22758 0.22840 0.23378 0.23731 0.24111 Eigenvalues --- 0.24216 0.24659 0.24840 0.24859 0.25005 Eigenvalues --- 0.25063 0.25810 0.26057 0.26632 0.27556 Eigenvalues --- 0.28322 0.28999 0.29540 0.30785 0.31958 Eigenvalues --- 0.32074 0.32539 0.34134 0.34569 0.34700 Eigenvalues --- 0.34795 0.34823 0.35014 0.35136 0.35321 Eigenvalues --- 0.35512 0.35516 0.35541 0.35628 0.35677 Eigenvalues --- 0.35702 0.35746 0.35793 0.36035 0.36202 Eigenvalues --- 0.36509 0.40579 0.42121 0.42384 0.42856 Eigenvalues --- 0.43360 0.44288 0.45187 0.46084 0.46552 Eigenvalues --- 0.46891 0.47135 0.47703 0.47917 0.48129 Eigenvalues --- 0.48756 0.49410 0.49673 0.51173 0.52313 Eigenvalues --- 0.52852 0.54330 0.55230 0.56542 0.61598 Eigenvalues --- 0.64607 0.66071 1.29662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.34942364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83960 0.16040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 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0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 -0.00000 0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D88 0.00296 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D89 -3.03536 -0.00000 0.00000 -0.00001 -0.00001 -3.03537 D90 0.10683 0.00000 0.00000 -0.00001 -0.00001 0.10682 D91 0.11104 0.00000 0.00000 -0.00001 -0.00001 0.11103 D92 -3.02996 0.00000 0.00000 -0.00001 -0.00001 -3.02996 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12975 -0.00000 0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 -0.00000 0.00000 0.00000 3.13199 D112 -0.00615 0.00000 -0.00000 0.00000 0.00000 -0.00615 D113 0.00055 0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000020 0.000004 NO Predicted change in Energy=-1.057820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737091 2.564732 2 9 0 -3.544770 -1.107346 1.738468 3 9 0 -7.011353 -1.099619 -1.401390 4 8 0 -0.866046 0.263464 -1.274706 5 7 0 -2.120242 2.042329 0.700309 6 7 0 1.542520 -1.025604 0.240071 7 7 0 -1.828643 2.733613 -0.426360 8 7 0 -3.467555 3.764093 0.718025 9 7 0 8.636018 0.981202 -1.648094 10 6 0 -1.556166 -0.220569 -0.145408 11 6 0 -0.890707 -1.571318 0.260464 12 6 0 -1.423946 0.804102 1.004471 13 6 0 -3.034906 -0.459615 -0.480260 14 6 0 -0.808307 -2.532575 -0.929246 15 6 0 0.475828 -1.395625 0.874107 16 6 0 -3.959172 -0.888785 0.467927 17 6 0 -3.520975 -0.258255 -1.770968 18 6 0 2.648807 -0.981811 1.064799 19 6 0 -5.295038 -1.111708 0.193906 20 6 0 -4.854982 -0.468489 -2.098789 21 6 0 -3.099341 2.671322 1.364249 22 6 0 2.405618 -1.334685 2.360991 23 6 0 -5.718583 -0.891579 -1.105056 24 6 0 3.945432 -0.568351 0.497403 25 6 0 -2.664411 3.753302 -0.371690 26 6 0 5.125020 -0.624109 1.248518 27 6 0 4.006317 -0.107613 -0.821889 28 6 0 6.332198 -0.226221 0.702665 29 6 0 5.208900 0.291905 -1.378906 30 6 0 6.379037 0.235012 -0.616883 31 6 0 7.627747 0.647675 -1.187529 32 1 0 -1.534393 -2.011851 1.025332 33 1 0 -0.367341 1.031233 1.152840 34 1 0 -1.840853 0.414388 1.931285 35 1 0 -0.152133 -2.126636 -1.698673 36 1 0 -1.796706 -2.698750 -1.361669 37 1 0 -0.410336 -3.496129 -0.604022 38 1 0 -1.061905 1.216674 -1.354029 39 1 0 -2.822834 0.065023 -2.532464 40 1 0 -5.975418 -1.444143 0.967266 41 1 0 -5.224043 -0.310154 -3.104688 42 1 0 -3.501588 2.306784 2.298572 43 1 0 3.091889 -1.375288 3.193037 44 1 0 -2.689561 4.510774 -1.142118 45 1 0 5.107742 -0.987391 2.269356 46 1 0 3.094576 -0.065974 -1.404006 47 1 0 7.240180 -0.273855 1.292376 48 1 0 5.246022 0.649063 -2.401547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418640 0.000000 3 F 8.739288 4.677174 0.000000 4 O 4.621160 4.258392 6.295939 0.000000 5 N 5.098863 3.609364 6.181581 2.939057 0.000000 6 N 2.557018 5.303998 8.710259 3.123689 4.799985 7 N 5.965169 4.731230 6.519573 2.783508 1.353620 8 N 7.173643 4.977769 6.380135 4.795126 2.186329 9 N 9.344850 12.814150 15.787049 9.536445 11.060657 10 C 3.868220 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073079 6.359761 2.392442 3.842352 12 C 3.690276 2.947928 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913774 14 C 3.907558 4.078750 6.383890 2.817891 5.030543 15 C 1.746420 4.122552 7.830925 3.028300 4.311533 16 C 5.224228 1.354168 3.585332 3.732543 3.468010 17 C 6.263107 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231371 9.970690 4.402066 5.658808 19 C 6.523378 2.334337 2.343256 4.864555 4.503745 20 C 7.400923 4.104795 2.352579 4.138416 4.649512 21 C 5.974339 3.823190 6.096933 4.213012 1.339807 22 C 1.715954 5.987182 10.143476 5.145500 5.886044 23 C 7.484975 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611431 11.132780 5.194478 6.606756 25 C 7.101072 5.371564 6.595986 4.028465 2.091107 26 C 4.702330 8.697059 12.431399 6.561045 7.739784 27 C 4.972723 8.035784 11.077408 4.907409 6.668888 28 C 6.075434 9.970144 13.536625 7.480942 8.751575 29 C 6.288947 9.396950 12.299245 6.075906 7.816870 30 C 6.760020 10.287447 13.479586 7.274941 8.788580 31 C 8.189622 11.681896 14.744559 8.502925 10.026579 32 H 2.768342 2.316961 6.059557 3.303623 4.109165 33 H 3.302350 3.874601 7.430175 2.594447 2.073587 34 H 3.426756 2.292638 6.335062 3.354312 2.059989 35 H 4.375182 4.935876 6.942048 2.530217 5.197003 36 H 4.777776 3.898608 5.454479 3.106188 5.180180 37 H 3.805471 4.584564 7.067707 3.846041 5.941345 38 H 5.231102 4.596654 6.384621 0.976351 2.453995 39 H 6.480293 4.487371 4.492150 2.334599 3.854114 40 H 6.918745 2.572204 2.608138 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761303 5.444791 42 H 5.873653 3.460038 6.132842 4.887694 2.128966 43 H 2.451548 6.799471 11.102263 6.189627 6.712683 44 H 8.037858 6.371218 7.086721 4.624114 3.132391 45 H 4.431610 8.669614 12.663310 7.057702 7.992801 46 H 4.903114 7.418930 10.158653 3.976402 6.005616 47 H 6.773650 10.826305 14.527369 8.519949 9.660888 48 H 7.111387 9.874347 12.421813 6.227024 8.113233 6 7 8 9 10 6 N 0.000000 7 N 5.093189 0.000000 8 N 6.947696 2.248898 0.000000 9 N 7.609872 10.680482 12.642764 0.000000 10 C 3.224675 2.979994 4.502938 10.372220 0.000000 11 C 2.493755 4.459134 5.942736 10.045718 1.559517 12 C 3.568200 2.435994 3.608315 10.405304 1.545850 13 C 4.668195 3.413896 4.411665 11.817372 1.534907 14 C 3.027317 5.387644 7.030869 10.102408 2.553246 15 C 1.294894 4.904325 6.495946 8.865637 2.559135 16 C 5.508108 4.296588 4.685457 12.907874 2.568488 17 C 5.502007 3.690966 4.730457 12.220632 2.550360 18 C 1.380567 6.006287 7.749435 6.860023 4.441384 19 C 6.838256 5.214126 5.233338 14.207307 3.858552 20 C 6.834375 4.712664 5.270119 13.576149 3.841790 21 C 6.039694 2.196551 1.321868 12.233126 3.608806 22 C 2.310579 6.499950 7.949280 7.762344 4.818613 23 C 7.385860 5.360436 5.483250 14.486434 4.323990 24 C 2.459530 6.715373 8.589011 5.385710 5.549931 25 C 6.396129 1.319570 1.353749 11.705274 4.131714 26 C 3.743324 7.901452 9.662820 4.826436 6.836968 27 C 2.835624 6.501982 8.556881 4.827242 5.604606 28 C 4.877911 8.754121 10.581020 3.505928 7.933823 29 C 4.218917 7.509747 9.577792 3.506099 6.895671 30 C 5.071038 8.581685 10.544751 2.591169 7.962242 31 C 6.470540 9.713589 11.681135 1.157572 9.283541 32 H 3.325164 4.971259 6.098613 10.933565 2.140047 33 H 2.951490 2.743606 4.155588 9.429115 2.160037 34 H 4.047344 3.307181 3.916463 11.085940 2.190176 35 H 2.800509 5.296365 7.178659 9.321632 2.831437 36 H 4.063917 5.512385 6.991796 11.066428 2.771017 37 H 3.260312 6.391623 7.987817 10.147567 3.500365 38 H 3.788402 1.936378 4.070615 9.705238 1.941835 39 H 5.285142 3.541957 4.966333 11.529388 2.717360 40 H 7.564614 6.049098 5.785951 15.040495 4.718577 41 H 7.581929 5.288354 5.856439 13.996091 4.713669 42 H 6.386333 3.225862 2.150125 12.831789 4.018110 43 H 3.353033 7.361707 8.692826 7.728323 5.838066 44 H 7.104395 2.100426 2.150102 11.873611 4.966247 45 H 4.102471 8.320228 9.925671 5.627656 7.129290 46 H 2.456167 5.747309 7.888853 5.644797 4.820516 47 H 5.842586 9.707856 11.458207 3.488538 8.913236 48 H 4.847534 7.635286 9.765325 3.488565 7.219154 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909456 3.877587 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818650 4.482309 17 C 3.573396 3.637196 1.393821 3.638625 4.925897 18 C 3.677313 4.447521 5.913078 4.281672 2.220235 19 C 4.428747 4.394621 2.447022 4.838500 5.817747 20 C 4.743183 4.798096 2.435651 4.690828 6.173754 21 C 4.908808 2.534344 3.634437 6.131027 5.437106 22 C 3.915862 4.591310 6.199820 4.752885 2.436930 23 C 5.063109 5.076351 2.789100 5.180211 6.522413 24 C 4.944727 5.565156 7.049310 5.337746 3.586703 25 C 5.647763 3.482866 4.230571 6.577860 6.158292 26 C 6.169476 6.707332 8.342669 6.602217 4.727622 27 C 5.224440 5.801256 7.058289 5.391899 4.123074 28 C 7.360379 7.830097 9.444386 7.679141 5.974443 29 C 6.585161 7.066646 8.326626 6.662332 5.506887 30 C 7.541999 7.989944 9.440525 7.708115 6.303167 31 C 8.921024 9.314638 10.743300 9.019296 7.718508 32 H 1.092440 2.818195 2.632068 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150934 2.584234 34 H 2.763593 1.088427 2.829345 4.234781 3.124225 35 H 2.166123 4.184940 3.545965 1.089664 2.747346 36 H 2.173305 4.243529 2.706242 1.091575 3.444015 37 H 2.164022 4.701770 4.015483 1.092057 2.717034 38 H 3.226266 2.421530 2.732426 3.781748 3.762090 39 H 3.769771 3.874665 2.128794 3.657341 4.961793 40 H 5.135176 5.076602 3.422168 5.610747 6.452101 41 H 5.629616 5.706793 3.420859 5.400965 7.035452 42 H 5.100024 2.872167 3.948754 6.410300 5.617540 43 H 4.949695 5.471045 7.202026 5.791723 3.495944 44 H 6.495764 4.466434 5.026140 7.293366 6.997885 45 H 6.352795 6.890017 8.610555 6.900600 4.854689 46 H 4.573730 5.193730 6.211185 4.641337 3.716936 47 H 8.298168 8.735672 10.428526 8.649600 6.869482 48 H 7.048109 7.490892 8.572881 6.996098 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635533 6.828713 0.000000 19 C 1.381782 2.781440 7.992496 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770552 4.311587 6.817349 4.527925 4.993328 22 C 6.655304 7.304540 1.365202 8.002880 8.564827 23 C 2.360044 2.382019 8.644629 1.383888 1.382865 24 C 7.911151 7.809539 1.474491 9.261405 9.175918 25 C 4.891864 4.334082 7.260516 5.559534 5.060138 26 C 9.121509 9.165390 2.508652 10.484635 10.527542 27 C 8.106965 7.588384 2.483274 9.410380 8.960097 28 C 10.315347 10.158981 3.777489 11.671998 11.535157 29 C 9.426472 8.755976 3.761400 10.713384 10.118210 30 C 10.455540 9.979252 4.268880 11.779434 11.353157 31 C 11.804996 11.200675 5.702460 13.114959 12.565618 32 H 2.729749 3.852389 4.308329 3.955247 4.813358 33 H 4.129990 4.489636 3.627292 5.458383 5.741183 34 H 2.885646 4.120914 4.780922 4.156784 5.109398 35 H 4.551920 3.852943 4.097886 5.573276 5.002633 36 H 3.361496 3.016065 5.347730 4.144495 3.856224 37 H 4.532280 4.639145 4.297105 5.493857 5.581740 38 H 4.018288 2.897633 4.945043 5.073153 4.216856 39 H 3.347142 1.082491 6.631366 3.863881 2.145305 40 H 2.150119 3.863748 8.637160 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711105 4.810504 7.082683 4.396836 5.373137 43 H 7.574983 8.343805 2.209195 8.910937 9.590541 44 H 5.775759 4.881633 7.971019 6.339224 5.513377 45 H 9.244663 9.555659 2.738129 10.608524 10.890631 46 H 7.344148 6.628511 2.670667 8.604215 7.990008 47 H 11.246482 11.188690 4.651205 12.611120 12.563075 48 H 9.763936 8.836351 4.628264 10.997756 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880855 0.000000 23 C 5.064796 8.843781 0.000000 24 C 7.802289 2.535992 9.801302 0.000000 25 C 2.091251 7.685074 5.607201 7.944937 0.000000 26 C 8.860777 3.022857 11.099305 1.399540 9.080861 27 C 7.936753 3.768112 9.760557 1.398756 7.720619 28 C 9.888749 4.404176 12.203764 2.419884 9.895949 29 C 9.067160 4.948840 10.994795 2.420109 8.659376 30 C 9.984996 5.207662 12.159767 2.794542 9.706825 31 C 11.210581 6.617581 13.435052 4.228139 10.781421 32 H 4.949346 4.215001 4.827111 5.691299 6.038675 33 H 3.193495 3.840118 6.118094 4.646318 3.874324 34 H 2.645576 4.612637 5.095263 6.041761 4.138876 35 H 6.409986 4.863142 5.732635 4.903167 6.530398 36 H 6.161588 5.777405 4.325833 6.400539 6.584979 37 H 7.010156 4.625229 5.933987 5.362624 7.595333 38 H 3.695427 5.686346 5.117750 5.629168 3.157135 39 H 4.696128 7.296698 3.367186 7.442491 4.277551 40 H 5.036514 8.496837 2.160048 9.970509 6.306268 41 H 5.777106 9.441136 2.140363 9.854998 5.525637 42 H 1.080579 6.939688 5.170035 8.183441 3.150171 43 H 7.619110 1.079313 9.814886 2.940430 8.493804 44 H 3.135821 8.508938 6.193687 8.515202 1.080719 45 H 9.031146 2.725891 11.340420 2.160180 9.479223 46 H 7.315780 4.032306 8.856792 2.142823 6.987023 47 H 10.751043 5.063624 13.193135 3.402070 10.820723 48 H 9.376344 5.889391 11.147960 3.402579 8.736794 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143112 8.073156 7.520616 8.388543 33 H 5.737190 4.932080 6.831374 6.168534 7.019937 34 H 7.075877 6.483969 8.289671 7.789184 8.607667 35 H 6.228312 4.705095 7.171091 5.890015 7.028787 36 H 7.682936 6.378122 8.743795 7.617272 8.718053 37 H 6.505427 5.571027 7.606674 6.820958 7.747075 38 H 6.959869 5.265338 7.809269 6.338676 7.541529 39 H 8.828313 7.042243 9.714190 8.117323 9.400680 40 H 11.134240 10.228511 12.370560 11.558866 12.568280 41 H 11.231744 9.510612 12.167566 10.591841 11.879303 42 H 9.171211 8.481464 10.279415 9.667274 10.508038 43 H 2.911881 4.308458 4.245222 5.306971 5.283361 44 H 9.651416 8.140444 10.355408 8.957713 10.039795 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339417 3.261690 0.000000 34 H 9.971750 2.607930 1.776995 0.000000 35 H 8.275543 3.056799 4.260232 4.741853 0.000000 36 H 10.002460 2.497682 4.720022 4.531790 1.773557 37 H 9.062140 2.474143 4.856482 4.875070 1.772129 38 H 8.709852 4.038313 2.607911 3.470405 3.481980 39 H 10.552866 4.316410 4.532601 4.583819 3.554043 40 H 13.930720 4.477540 6.132899 4.634448 6.440782 41 H 13.029253 5.793647 6.596469 6.109988 5.567832 42 H 11.779967 4.913410 3.572567 2.544426 6.844854 43 H 6.622367 5.148460 4.681882 5.396934 5.917519 44 H 11.016916 6.969712 4.771451 5.191000 7.127658 45 H 4.579729 6.834843 5.941211 7.096636 6.686511 46 H 4.594104 5.578125 4.441418 5.976067 3.856719 47 H 2.673828 8.949027 7.719916 9.129460 8.186909 48 H 2.673286 8.049720 6.655041 8.309771 6.110534 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983784 4.816385 0.000000 39 H 3.172088 4.713899 2.411614 0.000000 40 H 4.945666 6.135938 6.050700 4.946158 0.000000 41 H 4.526604 6.290909 4.766487 2.496798 4.293169 42 H 6.431124 7.187119 4.525692 5.368902 4.686328 43 H 6.811407 5.584013 6.681922 8.357021 9.336748 44 H 7.267918 8.342356 3.680389 4.659992 7.120912 45 H 7.986520 6.708149 7.486746 9.330546 11.168729 46 H 5.554993 4.968938 4.350175 6.025473 9.475605 47 H 9.725708 8.515268 8.840235 10.770724 13.271297 48 H 7.866970 7.239344 6.419456 8.091025 11.901728 41 42 43 44 45 41 H 0.000000 42 H 6.245833 0.000000 43 H 10.485732 7.604712 0.000000 44 H 5.789354 4.165970 9.320110 0.000000 45 H 11.665538 9.218080 2.251070 10.132418 0.000000 46 H 8.494196 7.927701 4.779865 7.380478 4.288990 47 H 13.217123 11.093138 4.694038 11.288011 2.451717 48 H 10.537398 10.067762 6.327532 8.914732 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7724208451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2096. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3040 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000731 -0.000003556 -0.000002402 2 9 0.000000508 -0.000002555 -0.000000428 3 9 -0.000000302 0.000001678 0.000000467 4 8 -0.000000298 0.000001741 0.000000707 5 7 0.000000248 -0.000001027 0.000003379 6 7 -0.000000075 -0.000000385 -0.000001628 7 7 -0.000000244 0.000000543 0.000004547 8 7 0.000000011 -0.000001146 0.000006211 9 7 -0.000000585 0.000002455 -0.000000804 10 6 -0.000000024 0.000000172 0.000000237 11 6 0.000000193 -0.000000508 -0.000001810 12 6 0.000000215 -0.000001410 0.000001639 13 6 -0.000000113 0.000000491 0.000000355 14 6 -0.000000196 0.000001238 -0.000003140 15 6 0.000000339 -0.000001114 -0.000002056 16 6 0.000000236 -0.000000777 -0.000000077 17 6 -0.000000545 0.000002292 0.000000597 18 6 0.000000464 -0.000001405 -0.000001846 19 6 -0.000000005 -0.000000482 -0.000000056 20 6 -0.000000481 0.000002714 0.000000772 21 6 0.000000221 -0.000002038 0.000004631 22 6 0.000000662 -0.000003167 -0.000002435 23 6 -0.000000310 0.000001293 0.000000467 24 6 0.000000144 -0.000000602 -0.000001690 25 6 -0.000000090 0.000000324 0.000005928 26 6 0.000000344 -0.000001539 -0.000002124 27 6 -0.000000205 0.000001226 -0.000001161 28 6 0.000000136 -0.000000853 -0.000001782 29 6 -0.000000522 0.000002018 -0.000000893 30 6 -0.000000197 0.000000994 -0.000001236 31 6 -0.000000063 0.000001967 -0.000001113 32 1 0.000000337 -0.000001498 -0.000002214 33 1 0.000000267 -0.000001642 0.000001614 34 1 0.000000504 -0.000002717 0.000001181 35 1 -0.000000387 0.000002303 -0.000002763 36 1 -0.000000288 0.000001789 -0.000003119 37 1 -0.000000050 0.000000786 -0.000004592 38 1 -0.000000404 0.000001793 0.000002054 39 1 -0.000000678 0.000003379 0.000000982 40 1 0.000000327 -0.000001558 -0.000000248 41 1 -0.000000817 0.000004078 0.000001087 42 1 0.000000516 -0.000003312 0.000004270 43 1 0.000000911 -0.000004342 -0.000002598 44 1 -0.000000470 0.000001476 0.000007067 45 1 0.000000655 -0.000002991 -0.000002586 46 1 -0.000000344 0.000002009 -0.000000796 47 1 0.000000376 -0.000001585 -0.000002171 48 1 -0.000000654 0.000003451 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007067 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -4.77D-11 DEPred=-1.06D-11 R= 4.51D+00 Trust test= 4.51D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00246 0.00303 0.00343 0.00546 Eigenvalues --- 0.00705 0.01019 0.01315 0.01528 0.01593 Eigenvalues --- 0.01843 0.01856 0.01994 0.02113 0.02124 Eigenvalues --- 0.02173 0.02180 0.02198 0.02213 0.02221 Eigenvalues --- 0.02231 0.02237 0.02248 0.02256 0.02270 Eigenvalues --- 0.02283 0.02305 0.02314 0.02335 0.02512 Eigenvalues --- 0.02533 0.02745 0.02958 0.03909 0.04563 Eigenvalues --- 0.04952 0.05049 0.05505 0.05590 0.05685 Eigenvalues --- 0.05715 0.05894 0.06726 0.06802 0.07214 Eigenvalues --- 0.07770 0.08260 0.08541 0.09382 0.12692 Eigenvalues --- 0.14763 0.15225 0.15564 0.15967 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16030 0.16086 0.16108 0.16644 0.17257 Eigenvalues --- 0.18154 0.19215 0.20700 0.21975 0.22287 Eigenvalues --- 0.22766 0.23078 0.23300 0.23973 0.24104 Eigenvalues --- 0.24221 0.24639 0.24848 0.24864 0.25015 Eigenvalues --- 0.25096 0.25811 0.26074 0.26683 0.27564 Eigenvalues --- 0.28554 0.29158 0.29530 0.31003 0.31996 Eigenvalues --- 0.32127 0.32584 0.34077 0.34571 0.34702 Eigenvalues --- 0.34785 0.34800 0.35005 0.35123 0.35360 Eigenvalues --- 0.35515 0.35545 0.35565 0.35628 0.35704 Eigenvalues --- 0.35750 0.35759 0.35792 0.36060 0.36217 Eigenvalues --- 0.36465 0.40716 0.42343 0.42847 0.42981 Eigenvalues --- 0.43418 0.44157 0.45355 0.46079 0.46586 Eigenvalues --- 0.46927 0.47135 0.47697 0.48008 0.48142 Eigenvalues --- 0.48769 0.49585 0.49700 0.51186 0.52467 Eigenvalues --- 0.53134 0.54412 0.55533 0.56547 0.61627 Eigenvalues --- 0.64591 0.66317 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.85336968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20405552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.370844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737047 2.564743 2 9 0 -3.544782 -1.107360 1.738455 3 9 0 -7.011333 -1.099637 -1.401439 4 8 0 -0.866039 0.263500 -1.274679 5 7 0 -2.120273 2.042332 0.700343 6 7 0 1.542528 -1.025593 0.240072 7 7 0 -1.828666 2.733635 -0.426312 8 7 0 -3.467623 3.764067 0.718053 9 7 0 8.636041 0.981122 -1.648134 10 6 0 -1.556167 -0.220550 -0.145393 11 6 0 -0.890701 -1.571299 0.260471 12 6 0 -1.423965 0.804110 1.004498 13 6 0 -3.034901 -0.459606 -0.480261 14 6 0 -0.808298 -2.532549 -0.929243 15 6 0 0.475834 -1.395602 0.874113 16 6 0 -3.959173 -0.888791 0.467912 17 6 0 -3.520959 -0.258238 -1.770973 18 6 0 2.648816 -0.981795 1.064800 19 6 0 -5.295034 -1.111724 0.193875 20 6 0 -4.854960 -0.468481 -2.098810 21 6 0 -3.099399 2.671295 1.364270 22 6 0 2.405625 -1.334651 2.360996 23 6 0 -5.718567 -0.891587 -1.105089 24 6 0 3.945442 -0.568351 0.497397 25 6 0 -2.664456 3.753307 -0.371645 26 6 0 5.125025 -0.624069 1.248523 27 6 0 4.006337 -0.107673 -0.821916 28 6 0 6.332205 -0.226202 0.702662 29 6 0 5.208923 0.291825 -1.378942 30 6 0 6.379054 0.234971 -0.616907 31 6 0 7.627767 0.647613 -1.187562 32 1 0 -1.534384 -2.011838 1.025338 33 1 0 -0.367364 1.031250 1.152875 34 1 0 -1.840874 0.414383 1.931306 35 1 0 -0.152132 -2.126601 -1.698673 36 1 0 -1.796698 -2.698732 -1.361662 37 1 0 -0.410315 -3.496101 -0.604027 38 1 0 -1.061908 1.216708 -1.353996 39 1 0 -2.822813 0.065053 -2.532459 40 1 0 -5.975419 -1.444172 0.967225 41 1 0 -5.224012 -0.310140 -3.104711 42 1 0 -3.501658 2.306735 2.298581 43 1 0 3.091896 -1.375250 3.193042 44 1 0 -2.689607 4.510788 -1.142063 45 1 0 5.107741 -0.987303 2.269379 46 1 0 3.094601 -0.066064 -1.404042 47 1 0 7.240184 -0.273805 1.292383 48 1 0 5.246051 0.648937 -2.401598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418653 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621143 4.258392 6.295939 0.000000 5 N 5.098845 3.609358 6.181579 2.939057 0.000000 6 N 2.557018 5.304014 8.710256 3.123687 4.800013 7 N 5.965147 4.731228 6.519577 2.783513 1.353619 8 N 7.173628 4.977748 6.380105 4.795122 2.186329 9 N 9.344852 12.814180 15.787042 9.536454 11.060732 10 C 3.868210 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073081 6.359760 2.392442 3.842351 12 C 3.690259 2.947928 6.374281 2.407943 1.452773 13 C 5.022893 2.366911 4.131612 2.420319 2.913772 14 C 3.907568 4.078741 6.383874 2.817898 5.030543 15 C 1.746421 4.122563 7.830926 3.028291 4.311538 16 C 5.224236 1.354168 3.585332 3.732543 3.468006 17 C 6.263105 3.610770 3.609324 2.750840 3.655400 18 C 2.534896 6.231391 9.970691 4.402058 5.658832 19 C 6.523389 2.334337 2.343256 4.864555 4.503742 20 C 7.400924 4.104794 2.352578 4.138416 4.649511 21 C 5.974325 3.823168 6.096909 4.213007 1.339807 22 C 1.715954 5.987201 10.143483 5.145484 5.886046 23 C 7.484982 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611454 11.132779 5.194476 6.606797 25 C 7.101052 5.371553 6.595974 4.028465 2.091107 26 C 4.702331 8.697078 12.431398 6.561035 7.739803 27 C 4.972724 8.035812 11.077404 4.907424 6.668969 28 C 6.075434 9.970165 13.536622 7.480936 8.751608 29 C 6.288948 9.396980 12.299240 6.075922 7.816957 30 C 6.760022 10.287474 13.479582 7.274947 8.788644 31 C 8.189623 11.681925 14.744553 8.502933 10.026650 32 H 2.768345 2.316963 6.059565 3.303624 4.109159 33 H 3.302327 3.874603 7.430176 2.594443 2.073587 34 H 3.426744 2.292641 6.335068 3.354312 2.059988 35 H 4.375194 4.935866 6.942019 2.530220 5.197005 36 H 4.777783 3.898588 5.454457 3.106205 5.180179 37 H 3.805487 4.584560 7.067696 3.846044 5.941345 38 H 5.231083 4.596652 6.384619 0.976351 2.453997 39 H 6.480286 4.487372 4.492149 2.334601 3.854116 40 H 6.918760 2.572204 2.608139 5.835071 5.204718 41 H 8.358690 5.187642 2.592095 4.761303 5.444791 42 H 5.873644 3.460007 6.132808 4.887687 2.128966 43 H 2.451548 6.799492 11.102272 6.189610 6.712683 44 H 8.037837 6.371209 7.086710 4.624116 3.132391 45 H 4.431611 8.669628 12.663312 7.057683 7.992793 46 H 4.903115 7.418962 10.158650 3.976432 6.005720 47 H 6.773650 10.826324 14.527367 8.519938 9.660908 48 H 7.111389 9.874380 12.421807 6.227050 8.113342 6 7 8 9 10 6 N 0.000000 7 N 5.093212 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680554 12.642876 0.000000 10 C 3.224684 2.979997 4.502930 10.372239 0.000000 11 C 2.493754 4.459137 5.942729 10.045717 1.559517 12 C 3.568226 2.435994 3.608314 10.405360 1.545851 13 C 4.668198 3.413899 4.411645 11.817382 1.534907 14 C 3.027308 5.387651 7.030858 10.102387 2.553246 15 C 1.294893 4.904327 6.495952 8.865637 2.559134 16 C 5.508115 4.296589 4.685432 12.907890 2.568487 17 C 5.502002 3.690972 4.730437 12.220628 2.550360 18 C 1.380567 6.006303 7.749468 6.860023 4.441389 19 C 6.838260 5.214128 5.233309 14.207317 3.858552 20 C 6.834369 4.712670 5.270093 13.576140 3.841790 21 C 6.039726 2.196551 1.321868 12.233226 3.608797 22 C 2.310578 6.499943 7.949291 7.762346 4.818610 23 C 7.385859 5.360440 5.483221 14.486432 4.323990 24 C 2.459530 6.715406 8.589068 5.385711 5.549941 25 C 6.396155 1.319570 1.353749 11.705369 4.131711 26 C 3.743325 7.901460 9.662854 4.826437 6.836970 27 C 2.835622 6.502060 8.556983 4.827242 5.604630 28 C 4.877912 8.754144 10.581074 3.505928 7.933829 29 C 4.218916 7.509833 9.577907 3.506099 6.895695 30 C 5.071038 8.581743 10.544842 2.591169 7.962258 31 C 6.470541 9.713656 11.681239 1.157571 9.283559 32 H 3.325163 4.971259 6.098600 10.933563 2.140047 33 H 2.951525 2.743601 4.155594 9.429182 2.160037 34 H 4.047370 3.307180 3.916462 11.085997 2.190177 35 H 2.800504 5.296373 7.178649 9.321614 2.831434 36 H 4.063911 5.512397 6.991779 11.066410 2.771020 37 H 3.260293 6.391629 7.987807 10.147524 3.500365 38 H 3.788410 1.936384 4.070613 9.705268 1.941835 39 H 5.285134 3.541966 4.966318 11.529378 2.717361 40 H 7.564620 6.049098 5.785921 15.040509 4.718576 41 H 7.581919 5.288362 5.856414 13.996072 4.713669 42 H 6.386366 3.225862 2.150125 12.831895 4.018098 43 H 3.353033 7.361697 8.692838 7.728326 5.838062 44 H 7.104420 2.100427 2.150102 11.873708 4.966246 45 H 4.102475 8.320208 9.925674 5.627656 7.129285 46 H 2.456163 5.747419 7.888978 5.644798 4.820550 47 H 5.842587 9.707864 11.458245 3.488538 8.913238 48 H 4.847531 7.635400 9.765469 3.488565 7.219185 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075133 0.000000 15 C 1.508258 2.909462 3.877587 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818638 4.482315 17 C 3.573395 3.637197 1.393821 3.638616 4.925894 18 C 3.677313 4.447543 5.913081 4.281668 2.220235 19 C 4.428747 4.394622 2.447022 4.838485 5.817752 20 C 4.743182 4.798097 2.435651 4.690814 6.173751 21 C 4.908800 2.534343 3.634418 6.131015 5.437113 22 C 3.915862 4.591313 6.199821 4.752887 2.436930 23 C 5.063108 5.076352 2.789100 5.180195 6.522414 24 C 4.944726 5.565190 7.049315 5.337736 3.586703 25 C 5.647761 3.482865 4.230562 6.577858 6.158295 26 C 6.169477 6.707348 8.342670 6.602218 4.727623 27 C 5.224437 5.801320 7.058302 5.391869 4.123072 28 C 7.360380 7.830123 9.444388 7.679137 5.974444 29 C 6.585158 7.066712 8.326638 6.662301 5.506886 30 C 7.541999 7.989993 9.440533 7.708097 6.303167 31 C 8.921023 9.314691 10.743309 9.019276 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150940 2.584241 34 H 2.763594 1.088427 2.829349 4.234780 3.124234 35 H 2.166123 4.184944 3.545949 1.089664 2.747349 36 H 2.173305 4.243530 2.706234 1.091575 3.444015 37 H 2.164022 4.701772 4.015479 1.092057 2.717031 38 H 3.226267 2.421531 2.732424 3.781753 3.762085 39 H 3.769770 3.874667 2.128794 3.657336 4.961786 40 H 5.135175 5.076603 3.422168 5.610731 6.452108 41 H 5.629614 5.706794 3.420859 5.400952 7.035447 42 H 5.100013 2.872166 3.948730 6.410281 5.617548 43 H 4.949695 5.471045 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026134 7.293368 6.997887 45 H 6.352800 6.890012 8.610552 6.900615 4.854692 46 H 4.573725 5.193814 6.211203 4.641293 3.716934 47 H 8.298169 8.735688 10.428526 8.649601 6.869483 48 H 7.048105 7.490974 8.572897 6.996058 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828708 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770528 4.311569 6.817384 4.527899 4.993307 22 C 6.655315 7.304535 1.365201 8.002891 8.564825 23 C 2.360044 2.382020 8.644631 1.383888 1.382866 24 C 7.911163 7.809534 1.474491 9.261414 9.175912 25 C 4.891853 4.334075 7.260539 5.559521 5.060128 26 C 9.121518 9.165382 2.508652 10.484643 10.527534 27 C 8.106982 7.588383 2.483274 9.410391 8.960091 28 C 10.315358 10.158973 3.777489 11.672006 11.535147 29 C 9.426489 8.755974 3.761400 10.713394 10.118202 30 C 10.455554 9.979247 4.268880 11.779444 11.353148 31 C 11.805012 11.200670 5.702461 13.114969 12.565609 32 H 2.729755 3.852396 4.308330 3.955254 4.813365 33 H 4.129991 4.489636 3.627320 5.458384 5.741182 34 H 2.885651 4.120919 4.780947 4.156789 5.109404 35 H 4.551903 3.852921 4.097886 5.573253 5.002606 36 H 3.361477 3.016061 5.347726 4.144472 3.856213 37 H 4.532274 4.639140 4.297092 5.493849 5.581732 38 H 4.018286 2.897631 4.945043 5.073151 4.216854 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833834 2.163779 8.934055 3.395327 1.083100 42 H 3.711072 4.810481 7.082723 4.396800 5.373109 43 H 7.574995 8.343800 2.209195 8.910951 9.590540 44 H 5.775749 4.881627 7.971039 6.339213 5.513370 45 H 9.244670 9.555649 2.738130 10.608531 10.890623 46 H 7.344169 6.628514 2.670667 8.604227 7.990004 47 H 11.246490 11.188681 4.651205 12.611127 12.563065 48 H 9.763956 8.836352 4.628265 10.997767 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880869 0.000000 23 C 5.064771 8.843786 0.000000 24 C 7.802344 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607190 7.944981 0.000000 26 C 8.860812 3.022856 11.099304 1.399540 9.080881 27 C 7.936848 3.768114 9.760557 1.398756 7.720712 28 C 9.888801 4.404176 12.203763 2.419884 9.895987 29 C 9.067266 4.948842 10.994794 2.420110 8.659480 30 C 9.985080 5.207664 12.159766 2.794542 9.706901 31 C 11.210675 6.617582 13.435050 4.228140 10.781508 32 H 4.949332 4.215001 4.827119 5.691298 6.038669 33 H 3.193501 3.840119 6.118095 4.646362 3.874324 34 H 2.645575 4.612647 5.095269 6.041798 4.138875 35 H 6.409977 4.863149 5.732608 4.903160 6.530397 36 H 6.161569 5.777406 4.325814 6.400531 6.584979 37 H 7.010146 4.625230 5.933978 5.362600 7.595332 38 H 3.695425 5.686333 5.117748 5.629178 3.157136 39 H 4.696115 7.296688 3.367186 7.442480 4.277547 40 H 5.036487 8.496852 2.160049 9.970521 6.306254 41 H 5.777086 9.441130 2.140363 9.854986 5.525629 42 H 1.080579 6.939711 5.170002 8.183501 3.150172 43 H 7.619125 1.079313 9.814893 2.940431 8.493803 44 H 3.135821 8.508935 6.193677 8.515243 1.080719 45 H 9.031152 2.725890 11.340421 2.160181 9.479211 46 H 7.315895 4.032308 8.856793 2.142823 6.987143 47 H 10.751082 5.063624 13.193133 3.402070 10.820744 48 H 9.376473 5.889393 11.147960 3.402579 8.736930 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520612 8.388541 33 H 5.737209 4.932160 6.831406 6.168616 7.019996 34 H 7.075897 6.484030 8.289701 7.789248 8.607717 35 H 6.228319 4.705066 7.171092 5.889985 7.028772 36 H 7.682938 6.378098 8.743792 7.617247 8.718039 37 H 6.505421 5.570973 7.606659 6.820903 7.747039 38 H 6.959864 5.265377 7.809273 6.338718 7.541553 39 H 8.828299 7.042236 9.714176 8.117315 9.400669 40 H 11.134252 10.228525 12.370573 11.558879 12.568294 41 H 11.231730 9.510599 12.167551 10.591825 11.879287 42 H 9.171254 8.481559 10.279474 9.667381 10.508127 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651432 8.140537 10.355442 8.957820 10.039871 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339481 3.261685 0.000000 34 H 9.971804 2.607924 1.776995 0.000000 35 H 8.275526 3.056800 4.260244 4.741856 0.000000 36 H 10.002443 2.497679 4.720028 4.531786 1.773557 37 H 9.062099 2.474146 4.856487 4.875069 1.772128 38 H 8.709880 4.038314 2.607909 3.470406 3.481983 39 H 10.552855 4.316417 4.532600 4.583824 3.554024 40 H 13.930734 4.477546 6.132901 4.634452 6.440760 41 H 13.029235 5.793655 6.596469 6.109994 5.567803 42 H 11.780066 4.913389 3.572576 2.544423 6.844839 43 H 6.622371 5.148461 4.681880 5.396942 5.917527 44 H 11.017005 6.969708 4.771450 5.191000 7.127659 45 H 4.579729 6.834847 5.941204 7.096637 6.686531 46 H 4.594104 5.578120 4.441523 5.976143 3.856669 47 H 2.673828 8.949028 7.719936 9.129481 8.186917 48 H 2.673286 8.049715 6.655139 8.309848 6.110491 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816388 0.000000 39 H 3.172095 4.713896 2.411612 0.000000 40 H 4.945640 6.135929 6.050698 4.946158 0.000000 41 H 4.526596 6.290901 4.766485 2.496797 4.293170 42 H 6.431094 7.187103 4.525688 5.368884 4.686290 43 H 6.811408 5.584015 6.681907 8.357010 9.336767 44 H 7.267922 8.342358 3.680392 4.659990 7.120900 45 H 7.986534 6.708165 7.486726 9.330530 11.168741 46 H 5.554956 4.968864 4.350238 6.025471 9.475619 47 H 9.725711 8.515263 8.840230 10.770708 13.271309 48 H 7.866935 7.239274 6.419515 8.091020 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485727 7.604737 0.000000 44 H 5.789348 4.165970 9.320105 0.000000 45 H 11.665526 9.218095 2.251064 10.132402 0.000000 46 H 8.494184 7.927813 4.779870 7.380601 4.288990 47 H 13.217107 11.093186 4.694036 11.288029 2.451716 48 H 10.537381 10.067889 6.327537 8.914874 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717575872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1470 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2829 2514. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000612 -0.000003637 -0.000002700 2 9 0.000000456 -0.000002467 -0.000000753 3 9 -0.000000383 0.000001670 0.000000496 4 8 -0.000000382 0.000001625 0.000000594 5 7 0.000000101 -0.000001273 0.000003491 6 7 0.000000411 -0.000000262 -0.000001602 7 7 -0.000000142 0.000000582 0.000004018 8 7 0.000000375 -0.000001025 0.000006006 9 7 -0.000000376 0.000002588 -0.000000873 10 6 0.000000106 0.000000113 0.000000281 11 6 0.000000131 -0.000000351 -0.000001633 12 6 0.000000273 -0.000001442 0.000001518 13 6 -0.000000153 0.000000612 0.000000076 14 6 -0.000000097 0.000001084 -0.000003248 15 6 0.000000276 -0.000001254 -0.000001705 16 6 0.000000084 -0.000000987 0.000000646 17 6 -0.000000550 0.000002344 0.000000585 18 6 0.000000016 -0.000001442 -0.000002244 19 6 0.000000184 -0.000000426 0.000000029 20 6 -0.000000666 0.000002668 0.000000851 21 6 0.000000181 -0.000001876 0.000004772 22 6 0.000000810 -0.000003132 -0.000002249 23 6 -0.000000118 0.000001392 0.000000177 24 6 0.000000168 -0.000000601 -0.000001688 25 6 -0.000000498 0.000000351 0.000006327 26 6 0.000000370 -0.000001629 -0.000002108 27 6 -0.000000236 0.000001264 -0.000001090 28 6 0.000000204 -0.000000834 -0.000001809 29 6 -0.000000309 0.000002065 -0.000000806 30 6 -0.000000187 0.000001077 -0.000001394 31 6 -0.000000506 0.000001747 -0.000000933 32 1 0.000000326 -0.000001459 -0.000002260 33 1 0.000000284 -0.000001592 0.000001675 34 1 0.000000438 -0.000002876 0.000001216 35 1 -0.000000374 0.000002336 -0.000002759 36 1 -0.000000284 0.000001806 -0.000003114 37 1 -0.000000082 0.000000816 -0.000004561 38 1 -0.000000368 0.000001918 0.000002147 39 1 -0.000000612 0.000003339 0.000000999 40 1 0.000000286 -0.000001554 -0.000000269 41 1 -0.000000815 0.000004070 0.000001115 42 1 0.000000513 -0.000003315 0.000004304 43 1 0.000000931 -0.000004312 -0.000002588 44 1 -0.000000400 0.000001389 0.000007045 45 1 0.000000642 -0.000003023 -0.000002641 46 1 -0.000000354 0.000002027 -0.000000768 47 1 0.000000382 -0.000001601 -0.000002205 48 1 -0.000000671 0.000003486 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000001927 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 0.000000082 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= 3.55D-11 DEPred=-1.37D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00126 0.00287 0.00325 0.00423 0.00549 Eigenvalues --- 0.00711 0.01021 0.01289 0.01527 0.01600 Eigenvalues --- 0.01846 0.01866 0.01995 0.02112 0.02126 Eigenvalues --- 0.02173 0.02180 0.02197 0.02213 0.02221 Eigenvalues --- 0.02231 0.02237 0.02249 0.02257 0.02271 Eigenvalues --- 0.02285 0.02304 0.02314 0.02335 0.02511 Eigenvalues --- 0.02534 0.02764 0.02961 0.03905 0.04525 Eigenvalues --- 0.04955 0.05016 0.05489 0.05581 0.05684 Eigenvalues --- 0.05689 0.05901 0.06714 0.06754 0.07224 Eigenvalues --- 0.07752 0.08252 0.08544 0.09392 0.12495 Eigenvalues --- 0.14696 0.14810 0.15565 0.15966 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16024 0.16086 0.16108 0.16635 0.17254 Eigenvalues --- 0.18078 0.19208 0.20627 0.21971 0.22285 Eigenvalues --- 0.22769 0.22971 0.23294 0.23853 0.24076 Eigenvalues --- 0.24203 0.24641 0.24859 0.24867 0.25009 Eigenvalues --- 0.25070 0.25814 0.26080 0.26674 0.27566 Eigenvalues --- 0.28462 0.29082 0.29539 0.30948 0.31924 Eigenvalues --- 0.32095 0.32571 0.34092 0.34571 0.34702 Eigenvalues --- 0.34789 0.34808 0.35001 0.35090 0.35359 Eigenvalues --- 0.35515 0.35536 0.35546 0.35627 0.35685 Eigenvalues --- 0.35715 0.35742 0.35793 0.36056 0.36218 Eigenvalues --- 0.36498 0.40606 0.42329 0.42562 0.42854 Eigenvalues --- 0.43383 0.44159 0.45480 0.46110 0.46590 Eigenvalues --- 0.46937 0.47134 0.47703 0.47962 0.48126 Eigenvalues --- 0.48804 0.49487 0.49604 0.51107 0.52392 Eigenvalues --- 0.53022 0.54350 0.55341 0.56558 0.61602 Eigenvalues --- 0.64604 0.66237 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.35335780D-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= 1.26263515D-03 Quartic linear search produced a step of -0.82283. Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 -0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 -0.00000 0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.258254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737070 2.564742 2 9 0 -3.544777 -1.107350 1.738465 3 9 0 -7.011343 -1.099634 -1.401411 4 8 0 -0.866042 0.263474 -1.274694 5 7 0 -2.120255 2.042333 0.700315 6 7 0 1.542522 -1.025598 0.240076 7 7 0 -1.828647 2.733621 -0.426349 8 7 0 -3.467580 3.764087 0.718020 9 7 0 8.636024 0.981176 -1.648112 10 6 0 -1.556167 -0.220562 -0.145400 11 6 0 -0.890705 -1.571310 0.260475 12 6 0 -1.423956 0.804108 1.004480 13 6 0 -3.034904 -0.459614 -0.480259 14 6 0 -0.808305 -2.532569 -0.929233 15 6 0 0.475830 -1.395613 0.874116 16 6 0 -3.959173 -0.888789 0.467922 17 6 0 -3.520967 -0.258253 -1.770970 18 6 0 2.648811 -0.981803 1.064802 19 6 0 -5.295036 -1.111717 0.193893 20 6 0 -4.854972 -0.468493 -2.098798 21 6 0 -3.099366 2.671317 1.364245 22 6 0 2.405623 -1.334669 2.360997 23 6 0 -5.718575 -0.891588 -1.105070 24 6 0 3.945435 -0.568350 0.497402 25 6 0 -2.664423 3.753304 -0.371686 26 6 0 5.125028 -0.624128 1.248508 27 6 0 4.006317 -0.107600 -0.821886 28 6 0 6.332206 -0.226247 0.702651 29 6 0 5.208900 0.291911 -1.378908 30 6 0 6.379042 0.234999 -0.616893 31 6 0 7.627752 0.647655 -1.187543 32 1 0 -1.534390 -2.011842 1.025344 33 1 0 -0.367353 1.031242 1.152855 34 1 0 -1.840866 0.414392 1.931292 35 1 0 -0.152134 -2.126630 -1.698663 36 1 0 -1.796704 -2.698748 -1.361655 37 1 0 -0.410330 -3.496121 -0.604009 38 1 0 -1.061903 1.216683 -1.354017 39 1 0 -2.822824 0.065029 -2.532462 40 1 0 -5.975419 -1.444157 0.967250 41 1 0 -5.224028 -0.310157 -3.104698 42 1 0 -3.501621 2.306773 2.298563 43 1 0 3.091895 -1.375267 3.193042 44 1 0 -2.689570 4.510778 -1.142112 45 1 0 5.107753 -0.987422 2.269342 46 1 0 3.094572 -0.065946 -1.403997 47 1 0 7.240193 -0.273897 1.292355 48 1 0 5.246018 0.649080 -2.401545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621155 4.258392 6.295939 0.000000 5 N 5.098862 3.609366 6.181582 2.939057 0.000000 6 N 2.557018 5.304004 8.710256 3.123686 4.799995 7 N 5.965163 4.731234 6.519580 2.783510 1.353620 8 N 7.173644 4.977768 6.380127 4.795123 2.186329 9 N 9.344851 12.814162 15.787043 9.536445 11.060682 10 C 3.868219 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392443 3.842352 12 C 3.690275 2.947929 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913774 14 C 3.907560 4.078742 6.383881 2.817895 5.030543 15 C 1.746420 4.122557 7.830925 3.028296 4.311536 16 C 5.224235 1.354168 3.585332 3.732543 3.468011 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231381 9.970690 4.402062 5.658819 19 C 6.523386 2.334337 2.343256 4.864555 4.503747 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974341 3.823187 6.096925 4.213009 1.339807 22 C 1.715954 5.987193 10.143481 5.145493 5.886049 23 C 7.484981 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611441 11.132778 5.194475 6.606772 25 C 7.101068 5.371566 6.595988 4.028463 2.091107 26 C 4.702330 8.697073 12.431399 6.561045 7.739810 27 C 4.972723 8.035789 11.077401 4.907404 6.668897 28 C 6.075434 9.970158 13.536624 7.480942 8.751603 29 C 6.288947 9.396957 12.299238 6.075902 7.816883 30 C 6.760020 10.287458 13.479582 7.274940 8.788603 31 C 8.189622 11.681907 14.744554 8.502924 10.026603 32 H 2.768343 2.316959 6.059561 3.303623 4.109162 33 H 3.302344 3.874602 7.430176 2.594447 2.073587 34 H 3.426760 2.292639 6.335062 3.354312 2.059989 35 H 4.375185 4.935869 6.942034 2.530220 5.197004 36 H 4.777778 3.898595 5.454467 3.106196 5.180179 37 H 3.805474 4.584557 7.067699 3.846043 5.941345 38 H 5.231095 4.596655 6.384623 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334600 3.854112 40 H 6.918754 2.572204 2.608139 5.835071 5.204725 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873660 3.460031 6.132827 4.887690 2.128966 43 H 2.451549 6.799484 11.102269 6.189620 6.712688 44 H 8.037852 6.371221 7.086726 4.624113 3.132391 45 H 4.431610 8.669630 12.663314 7.057702 7.992832 46 H 4.903113 7.418931 10.158644 3.976393 6.005613 47 H 6.773650 10.826321 14.527370 8.519950 9.660922 48 H 7.111387 9.874351 12.421802 6.227019 8.113240 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947707 2.248898 0.000000 9 N 7.609873 10.680501 12.642800 0.000000 10 C 3.224678 2.979996 4.502935 10.372225 0.000000 11 C 2.493754 4.459135 5.942734 10.045718 1.559517 12 C 3.568211 2.435994 3.608315 10.405325 1.545851 13 C 4.668196 3.413900 4.411659 11.817373 1.534907 14 C 3.027314 5.387647 7.030865 10.102402 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559134 16 C 5.508110 4.296593 4.685453 12.907879 2.568488 17 C 5.502004 3.690971 4.730448 12.220626 2.550360 18 C 1.380567 6.006291 7.749450 6.860023 4.441386 19 C 6.838257 5.214133 5.233333 14.207309 3.858552 20 C 6.834371 4.712670 5.270109 13.576141 3.841790 21 C 6.039707 2.196551 1.321868 12.233161 3.608803 22 C 2.310579 6.499948 7.949289 7.762344 4.818614 23 C 7.385859 5.360442 5.483242 14.486430 4.323990 24 C 2.459529 6.715382 8.589033 5.385710 5.549935 25 C 6.396135 1.319570 1.353749 11.705301 4.131713 26 C 3.743323 7.901470 9.662855 4.826437 6.836974 27 C 2.835625 6.501983 8.556892 4.827242 5.604607 28 C 4.877911 8.754141 10.581059 3.505928 7.933829 29 C 4.218918 7.509753 9.577809 3.506099 6.895672 30 C 5.071038 8.581700 10.544782 2.591169 7.962247 31 C 6.470541 9.713607 11.681169 1.157571 9.283546 32 H 3.325163 4.971259 6.098609 10.933565 2.140047 33 H 2.951505 2.743603 4.155590 9.429142 2.160037 34 H 4.047357 3.307180 3.916463 11.085964 2.190176 35 H 2.800507 5.296369 7.178655 9.321626 2.831436 36 H 4.063915 5.512390 6.991789 11.066422 2.771018 37 H 3.260306 6.391625 7.987814 10.147554 3.500365 38 H 3.788402 1.936379 4.070613 9.705243 1.941835 39 H 5.285138 3.541960 4.966324 11.529379 2.717360 40 H 7.564616 6.049104 5.785947 15.040499 4.718577 41 H 7.581924 5.288360 5.856428 13.996078 4.713669 42 H 6.386348 3.225862 2.150125 12.831830 4.018105 43 H 3.353033 7.361704 8.692836 7.728322 5.838066 44 H 7.104400 2.100426 2.150102 11.873634 4.966247 45 H 4.102469 8.320250 9.925713 5.627656 7.129298 46 H 2.456169 5.747300 7.888850 5.644797 4.820513 47 H 5.842585 9.707881 11.458253 3.488538 8.913244 48 H 4.847535 7.635287 9.765334 3.488565 7.219154 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482311 17 C 3.573396 3.637196 1.393821 3.638622 4.925896 18 C 3.677313 4.447533 5.913079 4.281670 2.220235 19 C 4.428746 4.394622 2.447022 4.838491 5.817749 20 C 4.743183 4.798096 2.435651 4.690822 6.173753 21 C 4.908806 2.534344 3.634430 6.131022 5.437111 22 C 3.915862 4.591316 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180202 6.522413 24 C 4.944726 5.565171 7.049311 5.337742 3.586703 25 C 5.647762 3.482865 4.230570 6.577859 6.158293 26 C 6.169474 6.707354 8.342673 6.602208 4.727621 27 C 5.224440 5.801266 7.058287 5.391899 4.123074 28 C 7.360378 7.830120 9.444389 7.679132 5.974442 29 C 6.585161 7.066658 8.326624 6.662330 5.506887 30 C 7.541999 7.989963 9.440526 7.708109 6.303167 31 C 8.921024 9.314658 10.743301 9.019290 7.718508 32 H 1.092440 2.818192 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763594 1.088427 2.829345 4.234781 3.124232 35 H 2.166123 4.184942 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781751 3.762086 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135174 5.076603 3.422168 5.610736 6.452104 41 H 5.629616 5.706793 3.420859 5.400960 7.035450 42 H 5.100021 2.872167 3.948744 6.410293 5.617547 43 H 4.949695 5.471050 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026142 7.293367 6.997884 45 H 6.352793 6.890042 8.610561 6.900587 4.854687 46 H 4.573731 5.193732 6.211179 4.641344 3.716937 47 H 8.298166 8.735699 10.428531 8.649588 6.869481 48 H 7.048110 7.490901 8.572877 6.996100 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770546 4.311578 6.817366 4.527918 4.993319 22 C 6.655311 7.304539 1.365201 8.002887 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809535 1.474491 9.261408 9.175914 25 C 4.891865 4.334081 7.260523 5.559536 5.060137 26 C 9.121517 9.165389 2.508652 10.484641 10.527539 27 C 8.106965 7.588377 2.483274 9.410379 8.960089 28 C 10.315355 10.158979 3.777489 11.672003 11.535153 29 C 9.426473 8.755968 3.761399 10.713382 10.118200 30 C 10.455544 9.979247 4.268880 11.779437 11.353150 31 C 11.805001 11.200669 5.702460 13.114962 12.565610 32 H 2.729750 3.852393 4.308330 3.955249 4.813362 33 H 4.129991 4.489637 3.627306 5.458383 5.741183 34 H 2.885646 4.120914 4.780938 4.156784 5.109398 35 H 4.551910 3.852934 4.097884 5.573263 5.002621 36 H 3.361484 3.016063 5.347728 4.144481 3.856219 37 H 4.532274 4.639143 4.297100 5.493850 5.581736 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711094 4.810492 7.082705 4.396823 5.373123 43 H 7.574991 8.343805 2.209195 8.910946 9.590542 44 H 5.775761 4.881633 7.971024 6.339228 5.513379 45 H 9.244674 9.555659 2.738128 10.608533 10.890630 46 H 7.344145 6.628500 2.670668 8.604210 7.989997 47 H 11.246491 11.188689 4.651204 12.611127 12.563073 48 H 9.763935 8.836341 4.628264 10.997752 10.167135 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064787 8.843785 0.000000 24 C 7.802312 2.535992 9.801301 0.000000 25 C 2.091251 7.685076 5.607203 7.944951 0.000000 26 C 8.860813 3.022857 11.099306 1.399540 9.080887 27 C 7.936767 3.768112 9.760551 1.398756 7.720624 28 C 9.888788 4.404176 12.203764 2.419884 9.895978 29 C 9.067179 4.948840 10.994788 2.420109 8.659386 30 C 9.985027 5.207662 12.159764 2.794542 9.706846 31 C 11.210615 6.617581 13.435048 4.228139 10.781445 32 H 4.949341 4.215001 4.827115 5.691299 6.038674 33 H 3.193497 3.840122 6.118095 4.646338 3.874323 34 H 2.645576 4.612649 5.095263 6.041781 4.138875 35 H 6.409983 4.863143 5.732622 4.903163 6.530398 36 H 6.161579 5.777404 4.325822 6.400535 6.584979 37 H 7.010152 4.625228 5.933980 5.362615 7.595333 38 H 3.695425 5.686340 5.117751 5.629168 3.157134 39 H 4.696120 7.296695 3.367186 7.442485 4.277548 40 H 5.036508 8.496846 2.160049 9.970514 6.306271 41 H 5.777096 9.441134 2.140363 9.854991 5.525636 42 H 1.080579 6.939707 5.170021 8.183469 3.150172 43 H 7.619124 1.079313 9.814891 2.940430 8.493805 44 H 3.135821 8.508937 6.193690 8.515212 1.080719 45 H 9.031189 2.725892 11.340425 2.160180 9.479253 46 H 7.315780 4.032305 8.856783 2.142823 6.987015 47 H 10.751089 5.063625 13.193137 3.402070 10.820758 48 H 9.376356 5.889390 11.147951 3.402579 8.736797 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143113 8.073154 7.520616 8.388542 33 H 5.737216 4.932094 6.831402 6.168552 7.019961 34 H 7.075903 6.483982 8.289698 7.789200 8.607690 35 H 6.228304 4.705096 7.171083 5.890014 7.028782 36 H 7.682928 6.378123 8.743786 7.617272 8.718048 37 H 6.505410 5.571025 7.606657 6.820954 7.747064 38 H 6.959873 5.265334 7.809275 6.338674 7.541533 39 H 8.828308 7.042232 9.714184 8.117312 9.400672 40 H 11.134248 10.228511 12.370568 11.558866 12.568285 41 H 11.231738 9.510600 12.167559 10.591828 11.879293 42 H 9.171253 8.481482 10.279459 9.667297 10.508074 43 H 2.911882 4.308457 4.245223 5.306969 5.283361 44 H 9.651438 8.140446 10.355433 8.957719 10.039813 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261686 0.000000 34 H 9.971774 2.607927 1.776995 0.000000 35 H 8.275537 3.056800 4.260239 4.741855 0.000000 36 H 10.002455 2.497681 4.720025 4.531787 1.773557 37 H 9.062128 2.474144 4.856485 4.875070 1.772128 38 H 8.709857 4.038314 2.607910 3.470405 3.481983 39 H 10.552857 4.316415 4.532601 4.583819 3.554037 40 H 13.930724 4.477541 6.132900 4.634448 6.440769 41 H 13.029241 5.793652 6.596469 6.109988 5.567820 42 H 11.780006 4.913402 3.572571 2.544425 6.844848 43 H 6.622367 5.148461 4.681884 5.396946 5.917520 44 H 11.016937 6.969711 4.771450 5.191000 7.127658 45 H 4.579730 6.834840 5.941240 7.096667 6.686499 46 H 4.594104 5.578127 4.441423 5.976072 3.856727 47 H 2.673828 8.949025 7.719948 9.129492 8.186898 48 H 2.673286 8.049721 6.655054 8.309783 6.110536 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172093 4.713900 2.411614 0.000000 40 H 4.945650 6.135929 6.050702 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431110 7.187113 4.525689 5.368890 4.686315 43 H 6.811407 5.584013 6.681915 8.357018 9.336759 44 H 7.267921 8.342357 3.680389 4.659991 7.120917 45 H 7.986508 6.708127 7.486753 9.330543 11.168740 46 H 5.555000 4.968946 4.350164 6.025460 9.475601 47 H 9.725697 8.515247 8.840244 10.770720 13.271307 48 H 7.866973 7.239344 6.419452 8.091012 11.901726 41 42 43 44 45 41 H 0.000000 42 H 6.245818 0.000000 43 H 10.485731 7.604733 0.000000 44 H 5.789356 4.165970 9.320108 0.000000 45 H 11.665534 9.218129 2.251074 10.132446 0.000000 46 H 8.494182 7.927705 4.779863 7.380467 4.288990 47 H 13.217117 11.093190 4.694039 11.288043 2.451718 48 H 10.537382 10.067778 6.327530 8.914732 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720626915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000723 -0.000003508 -0.000002524 2 9 0.000000496 -0.000002533 -0.000000433 3 9 -0.000000331 0.000001673 0.000000485 4 8 -0.000000340 0.000001665 0.000000714 5 7 0.000000050 -0.000001033 0.000003668 6 7 0.000000170 -0.000000279 -0.000001728 7 7 -0.000000104 0.000000497 0.000004278 8 7 0.000000104 -0.000001206 0.000006298 9 7 -0.000000520 0.000002500 -0.000000815 10 6 -0.000000035 0.000000107 0.000000244 11 6 0.000000056 -0.000000370 -0.000001795 12 6 0.000000248 -0.000001495 0.000001581 13 6 -0.000000137 0.000000566 0.000000192 14 6 -0.000000145 0.000001195 -0.000003202 15 6 0.000000285 -0.000001276 -0.000001853 16 6 0.000000087 -0.000000807 -0.000000067 17 6 -0.000000430 0.000002299 0.000000775 18 6 0.000000207 -0.000001419 -0.000001990 19 6 0.000000155 -0.000000464 0.000000050 20 6 -0.000000573 0.000002698 0.000000791 21 6 0.000000260 -0.000002048 0.000004599 22 6 0.000000710 -0.000003248 -0.000002277 23 6 -0.000000259 0.000001321 0.000000374 24 6 0.000000211 -0.000000573 -0.000001705 25 6 -0.000000290 0.000000466 0.000005996 26 6 0.000000375 -0.000001573 -0.000002094 27 6 -0.000000232 0.000001226 -0.000001151 28 6 0.000000157 -0.000000833 -0.000001760 29 6 -0.000000405 0.000002016 -0.000000883 30 6 -0.000000216 0.000001033 -0.000001299 31 6 -0.000000213 0.000001881 -0.000001072 32 1 0.000000382 -0.000001482 -0.000002240 33 1 0.000000279 -0.000001618 0.000001637 34 1 0.000000509 -0.000002763 0.000001181 35 1 -0.000000393 0.000002311 -0.000002757 36 1 -0.000000253 0.000001792 -0.000003101 37 1 -0.000000053 0.000000795 -0.000004577 38 1 -0.000000390 0.000001812 0.000002085 39 1 -0.000000659 0.000003366 0.000000978 40 1 0.000000304 -0.000001558 -0.000000278 41 1 -0.000000829 0.000004080 0.000001076 42 1 0.000000565 -0.000003266 0.000004172 43 1 0.000000903 -0.000004321 -0.000002612 44 1 -0.000000434 0.000001467 0.000007027 45 1 0.000000637 -0.000002955 -0.000002605 46 1 -0.000000354 0.000001984 -0.000000794 47 1 0.000000373 -0.000001553 -0.000002184 48 1 -0.000000652 0.000003431 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007027 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000034 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -2.64D-11 DEPred=-5.26D-11 R= 5.02D-01 Trust test= 5.02D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00257 0.00286 0.00352 0.00537 Eigenvalues --- 0.00699 0.01019 0.01299 0.01533 0.01583 Eigenvalues --- 0.01843 0.01864 0.01993 0.02114 0.02124 Eigenvalues --- 0.02173 0.02180 0.02199 0.02214 0.02221 Eigenvalues --- 0.02231 0.02237 0.02248 0.02256 0.02270 Eigenvalues --- 0.02283 0.02305 0.02315 0.02335 0.02514 Eigenvalues --- 0.02532 0.02756 0.02963 0.03912 0.04583 Eigenvalues --- 0.04956 0.05061 0.05508 0.05593 0.05685 Eigenvalues --- 0.05711 0.05899 0.06721 0.06785 0.07223 Eigenvalues --- 0.07786 0.08259 0.08536 0.09391 0.12686 Eigenvalues --- 0.14765 0.15346 0.15571 0.15973 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16087 0.16109 0.16644 0.17253 Eigenvalues --- 0.18259 0.19243 0.20600 0.21976 0.22323 Eigenvalues --- 0.22764 0.23243 0.23317 0.24009 0.24160 Eigenvalues --- 0.24228 0.24652 0.24849 0.24859 0.25015 Eigenvalues --- 0.25113 0.25819 0.26108 0.26667 0.27563 Eigenvalues --- 0.28603 0.29279 0.29560 0.31036 0.32041 Eigenvalues --- 0.32209 0.32591 0.34071 0.34571 0.34703 Eigenvalues --- 0.34789 0.34820 0.35014 0.35134 0.35360 Eigenvalues --- 0.35515 0.35548 0.35570 0.35627 0.35704 Eigenvalues --- 0.35746 0.35757 0.35798 0.36043 0.36215 Eigenvalues --- 0.36470 0.40635 0.42340 0.42848 0.43079 Eigenvalues --- 0.43433 0.44144 0.45410 0.46180 0.46689 Eigenvalues --- 0.47014 0.47139 0.47707 0.48052 0.48146 Eigenvalues --- 0.48783 0.49583 0.49790 0.51199 0.52637 Eigenvalues --- 0.53229 0.54461 0.55698 0.56556 0.61618 Eigenvalues --- 0.64551 0.66361 1.30314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.49481786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68107 0.31893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 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0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 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0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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=-9.218922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737080 2.564736 2 9 0 -3.544774 -1.107353 1.738464 3 9 0 -7.011347 -1.099627 -1.401404 4 8 0 -0.866044 0.263473 -1.274698 5 7 0 -2.120251 2.042331 0.700317 6 7 0 1.542522 -1.025600 0.240072 7 7 0 -1.828647 2.733619 -0.426348 8 7 0 -3.467571 3.764089 0.718030 9 7 0 8.636024 0.981181 -1.648106 10 6 0 -1.556167 -0.220564 -0.145404 11 6 0 -0.890706 -1.571312 0.260468 12 6 0 -1.423953 0.804104 1.004478 13 6 0 -3.034905 -0.459614 -0.480260 14 6 0 -0.808305 -2.532569 -0.929242 15 6 0 0.475830 -1.395618 0.874110 16 6 0 -3.959173 -0.888789 0.467923 17 6 0 -3.520971 -0.258250 -1.770969 18 6 0 2.648809 -0.981806 1.064800 19 6 0 -5.295037 -1.111715 0.193897 20 6 0 -4.854977 -0.468487 -2.098795 21 6 0 -3.099357 2.671317 1.364252 22 6 0 2.405621 -1.334677 2.360993 23 6 0 -5.718578 -0.891583 -1.105065 24 6 0 3.945434 -0.568350 0.497401 25 6 0 -2.664420 3.753305 -0.371680 26 6 0 5.125022 -0.624102 1.248517 27 6 0 4.006322 -0.107624 -0.821894 28 6 0 6.332200 -0.226220 0.702662 29 6 0 5.208905 0.291889 -1.378915 30 6 0 6.379042 0.235002 -0.616890 31 6 0 7.627752 0.647659 -1.187539 32 1 0 -1.534391 -2.011846 1.025336 33 1 0 -0.367350 1.031237 1.152852 34 1 0 -1.840863 0.414387 1.931290 35 1 0 -0.152133 -2.126629 -1.698670 36 1 0 -1.796704 -2.698746 -1.361665 37 1 0 -0.410332 -3.496123 -0.604020 38 1 0 -1.061904 1.216683 -1.354019 39 1 0 -2.822829 0.065032 -2.532462 40 1 0 -5.975419 -1.444155 0.967254 41 1 0 -5.224035 -0.310150 -3.104694 42 1 0 -3.501609 2.306774 2.298571 43 1 0 3.091892 -1.375279 3.193038 44 1 0 -2.689568 4.510779 -1.142105 45 1 0 5.107743 -0.987375 2.269359 46 1 0 3.094581 -0.065989 -1.404012 47 1 0 7.240183 -0.273849 1.292375 48 1 0 5.246027 0.649039 -2.401558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621156 4.258393 6.295939 0.000000 5 N 5.098861 3.609366 6.181581 2.939057 0.000000 6 N 2.557018 5.304002 8.710258 3.123688 4.799992 7 N 5.965164 4.731233 6.519577 2.783509 1.353620 8 N 7.173642 4.977770 6.380131 4.795125 2.186329 9 N 9.344851 12.814159 15.787047 9.536447 11.060677 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690274 2.947929 6.374279 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913774 14 C 3.907559 4.078745 6.383885 2.817893 5.030544 15 C 1.746420 4.122555 7.830925 3.028298 4.311535 16 C 5.224231 1.354168 3.585332 3.732544 3.468011 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231377 9.970690 4.402064 5.658815 19 C 6.523382 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352578 4.138416 4.649511 21 C 5.974339 3.823190 6.096929 4.213011 1.339807 22 C 1.715954 5.987188 10.143479 5.145496 5.886047 23 C 7.484978 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611438 11.132780 5.194477 6.606767 25 C 7.101068 5.371566 6.595987 4.028464 2.091107 26 C 4.702330 8.697065 12.431399 6.561043 7.739792 27 C 4.972723 8.035791 11.077406 4.907412 6.668907 28 C 6.075434 9.970151 13.536624 7.480941 8.751587 29 C 6.288947 9.396958 12.299243 6.075909 7.816891 30 C 6.760021 10.287455 13.479585 7.274942 8.788598 31 C 8.189622 11.681905 14.744557 8.502927 10.026598 32 H 2.768342 2.316959 6.059560 3.303623 4.109163 33 H 3.302345 3.874601 7.430175 2.594448 2.073587 34 H 3.426758 2.292638 6.335061 3.354312 2.059989 35 H 4.375184 4.935872 6.942040 2.530219 5.197004 36 H 4.777778 3.898600 5.454472 3.106193 5.180179 37 H 3.805474 4.584559 7.067703 3.846042 5.941345 38 H 5.231097 4.596655 6.384622 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334600 3.854113 40 H 6.918750 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761303 5.444790 42 H 5.873656 3.460036 6.132834 4.887693 2.128966 43 H 2.451548 6.799478 11.102267 6.189623 6.712686 44 H 8.037853 6.371221 7.086724 4.624114 3.132391 45 H 4.431610 8.669619 12.663311 7.057698 7.992804 46 H 4.903114 7.418937 10.158651 3.976407 6.005638 47 H 6.773650 10.826311 14.527369 8.519947 9.660898 48 H 7.111388 9.874355 12.421810 6.227029 8.113258 6 7 8 9 10 6 N 0.000000 7 N 5.093193 0.000000 8 N 6.947704 2.248898 0.000000 9 N 7.609873 10.680499 12.642792 0.000000 10 C 3.224677 2.979995 4.502937 10.372225 0.000000 11 C 2.493755 4.459135 5.942736 10.045718 1.559517 12 C 3.568208 2.435994 3.608315 10.405321 1.545850 13 C 4.668196 3.413898 4.411662 11.817375 1.534908 14 C 3.027315 5.387646 7.030867 10.102403 2.553246 15 C 1.294894 4.904325 6.495948 8.865637 2.559135 16 C 5.508110 4.296591 4.685456 12.907879 2.568488 17 C 5.502006 3.690968 4.730452 12.220631 2.550360 18 C 1.380567 6.006290 7.749444 6.860023 4.441386 19 C 6.838257 5.214130 5.233336 14.207310 3.858552 20 C 6.834373 4.712667 5.270114 13.576147 3.841790 21 C 6.039703 2.196551 1.321868 12.233153 3.608805 22 C 2.310579 6.499948 7.949284 7.762344 4.818613 23 C 7.385860 5.360439 5.483246 14.486433 4.323990 24 C 2.459529 6.715380 8.589025 5.385711 5.549934 25 C 6.396134 1.319570 1.353749 11.705296 4.131714 26 C 3.743324 7.901455 9.662831 4.826437 6.836969 27 C 2.835624 6.501998 8.556903 4.827242 5.604612 28 C 4.877912 8.754127 10.581036 3.505928 7.933826 29 C 4.218917 7.509765 9.577817 3.506099 6.895676 30 C 5.071038 8.581698 10.544774 2.591169 7.962247 31 C 6.470541 9.713605 11.681161 1.157571 9.283546 32 H 3.325163 4.971259 6.098611 10.933565 2.140047 33 H 2.951500 2.743605 4.155589 9.429136 2.160037 34 H 4.047353 3.307181 3.916463 11.085959 2.190176 35 H 2.800508 5.296367 7.178657 9.321628 2.831436 36 H 4.063916 5.512388 6.991792 11.066423 2.771017 37 H 3.260309 6.391624 7.987816 10.147557 3.500365 38 H 3.788402 1.936379 4.070614 9.705244 1.941835 39 H 5.285140 3.541958 4.966328 11.529385 2.717360 40 H 7.564615 6.049102 5.785950 15.040499 4.718577 41 H 7.581927 5.288357 5.856433 13.996085 4.713669 42 H 6.386343 3.225862 2.150125 12.831819 4.018108 43 H 3.353033 7.361705 8.692832 7.728323 5.838066 44 H 7.104399 2.100426 2.150102 11.873631 4.966248 45 H 4.102471 8.320225 9.925677 5.627656 7.129290 46 H 2.456167 5.747330 7.888878 5.644797 4.820523 47 H 5.842586 9.707860 11.458220 3.488538 8.913238 48 H 4.847533 7.635309 9.765355 3.488565 7.219161 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818645 4.482310 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447529 5.913079 4.281671 2.220235 19 C 4.428747 4.394621 2.447022 4.838495 5.817748 20 C 4.743184 4.798095 2.435651 4.690825 6.173754 21 C 4.908807 2.534344 3.634434 6.131025 5.437109 22 C 3.915862 4.591313 6.199821 4.752885 2.436930 23 C 5.063109 5.076350 2.789100 5.180206 6.522413 24 C 4.944727 5.565167 7.049311 5.337744 3.586703 25 C 5.647763 3.482866 4.230571 6.577860 6.158293 26 C 6.169476 6.707340 8.342670 6.602216 4.727622 27 C 5.224439 5.801273 7.058292 5.391893 4.123074 28 C 7.360379 7.830107 9.444387 7.679139 5.974443 29 C 6.585161 7.066664 8.326629 6.662325 5.506887 30 C 7.541999 7.989959 9.440527 7.708110 6.303167 31 C 8.921024 9.314654 10.743303 9.019292 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829344 4.234781 3.124229 35 H 2.166123 4.184942 3.545961 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781750 3.762087 39 H 3.769772 3.874665 2.128794 3.657342 4.961792 40 H 5.135175 5.076602 3.422168 5.610740 6.452103 41 H 5.629617 5.706792 3.420859 5.400963 7.035451 42 H 5.100023 2.872167 3.948749 6.410297 5.617545 43 H 4.949695 5.471048 7.202028 5.791723 3.495944 44 H 6.495764 4.466434 5.026142 7.293367 6.997885 45 H 6.352796 6.890021 8.610556 6.900602 4.854689 46 H 4.573729 5.193750 6.211188 4.641329 3.716936 47 H 8.298168 8.735681 10.428527 8.649598 6.869482 48 H 7.048108 7.490913 8.572884 6.996090 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828712 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770549 4.311582 6.817360 4.527922 4.993323 22 C 6.655308 7.304540 1.365202 8.002884 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911154 7.809538 1.474491 9.261408 9.175917 25 C 4.891866 4.334082 7.260520 5.559536 5.060138 26 C 9.121512 9.165389 2.508652 10.484638 10.527540 27 C 8.106969 7.588384 2.483274 9.410383 8.960095 28 C 10.315351 10.158980 3.777489 11.672001 11.535155 29 C 9.426476 8.755975 3.761400 10.713386 10.118207 30 C 10.455544 9.979251 4.268880 11.779437 11.353154 31 C 11.805001 11.200674 5.702460 13.114962 12.565615 32 H 2.729750 3.852392 4.308329 3.955249 4.813361 33 H 4.129990 4.489636 3.627301 5.458383 5.741183 34 H 2.885645 4.120913 4.780932 4.156783 5.109397 35 H 4.551914 3.852938 4.097885 5.573269 5.002626 36 H 3.361489 3.016064 5.347729 4.144487 3.856222 37 H 4.532276 4.639145 4.297103 5.493853 5.581738 38 H 4.018289 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631364 3.863881 2.145305 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711100 4.810497 7.082697 4.396829 5.373129 43 H 7.574988 8.343805 2.209195 8.910943 9.590542 44 H 5.775761 4.881633 7.971022 6.339227 5.513378 45 H 9.244666 9.555657 2.738129 10.608527 10.890629 46 H 7.344153 6.628510 2.670667 8.604217 7.990006 47 H 11.246485 11.188689 4.651205 12.611123 12.563073 48 H 9.763941 8.836350 4.628265 10.997758 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064791 8.843784 0.000000 24 C 7.802305 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607202 7.944947 0.000000 26 C 8.860790 3.022856 11.099305 1.399540 9.080867 27 C 7.936776 3.768113 9.760556 1.398756 7.720638 28 C 9.888766 4.404175 12.203764 2.419884 9.895959 29 C 9.067186 4.948841 10.994794 2.420110 8.659398 30 C 9.985019 5.207662 12.159766 2.794542 9.706842 31 C 11.210606 6.617581 13.435051 4.228139 10.781441 32 H 4.949344 4.215001 4.827114 5.691299 6.038675 33 H 3.193496 3.840120 6.118094 4.646332 3.874324 34 H 2.645576 4.612645 5.095262 6.041775 4.138876 35 H 6.409985 4.863143 5.732628 4.903165 6.530399 36 H 6.161583 5.777405 4.325827 6.400537 6.584980 37 H 7.010154 4.625229 5.933983 5.362619 7.595334 38 H 3.695426 5.686342 5.117751 5.629169 3.157134 39 H 4.696123 7.296696 3.367186 7.442488 4.277549 40 H 5.036512 8.496842 2.160049 9.970512 6.306270 41 H 5.777100 9.441135 2.140363 9.854995 5.525636 42 H 1.080579 6.939699 5.170028 8.183459 3.150172 43 H 7.619118 1.079313 9.814889 2.940430 8.493805 44 H 3.135821 8.508936 6.193689 8.515209 1.080719 45 H 9.031154 2.725891 11.340421 2.160180 9.479223 46 H 7.315805 4.032307 8.856791 2.142823 6.987046 47 H 10.751058 5.063624 13.193135 3.402070 10.820730 48 H 9.376373 5.889391 11.147959 3.402579 8.736822 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143111 8.073155 7.520615 8.388543 33 H 5.737199 4.932102 6.831386 6.168557 7.019955 34 H 7.075888 6.483987 8.289684 7.789203 8.607684 35 H 6.228312 4.705089 7.171090 5.890008 7.028783 36 H 7.682936 6.378117 8.743793 7.617267 8.718050 37 H 6.505424 5.571016 7.606670 6.820947 7.747067 38 H 6.959867 5.265345 7.809270 6.338684 7.541534 39 H 8.828310 7.042240 9.714186 8.117320 9.400677 40 H 11.134244 10.228514 12.370564 11.558869 12.568284 41 H 11.231741 9.510608 12.167562 10.591836 11.879299 42 H 9.171227 8.481488 10.279435 9.667301 10.508064 43 H 2.911880 4.308459 4.245222 5.306971 5.283362 44 H 9.651420 8.140461 10.355416 8.957733 10.039811 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339437 3.261687 0.000000 34 H 9.971769 2.607928 1.776995 0.000000 35 H 8.275539 3.056800 4.260236 4.741854 0.000000 36 H 10.002456 2.497682 4.720024 4.531787 1.773557 37 H 9.062131 2.474144 4.856484 4.875069 1.772128 38 H 8.709858 4.038313 2.607911 3.470405 3.481982 39 H 10.552863 4.316414 4.532601 4.583818 3.554040 40 H 13.930724 4.477541 6.132899 4.634447 6.440774 41 H 13.029248 5.793651 6.596469 6.109987 5.567826 42 H 11.779995 4.913406 3.572569 2.544426 6.844851 43 H 6.622368 5.148460 4.681883 5.396942 5.917520 44 H 11.016935 6.969711 4.771450 5.191000 7.127659 45 H 4.579730 6.834843 5.941214 7.096644 6.686513 46 H 4.594104 5.578124 4.441444 5.976086 3.856710 47 H 2.673828 8.949027 7.719927 9.129473 8.186909 48 H 2.673286 8.049719 6.655066 8.309792 6.110525 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983788 4.816387 0.000000 39 H 3.172092 4.713900 2.411614 0.000000 40 H 4.945656 6.135932 6.050701 4.946158 0.000000 41 H 4.526603 6.290908 4.766488 2.496798 4.293169 42 H 6.431116 7.187116 4.525690 5.368895 4.686322 43 H 6.811407 5.584013 6.681917 8.357019 9.336754 44 H 7.267920 8.342357 3.680389 4.659991 7.120916 45 H 7.986521 6.708150 7.486741 9.330542 11.168733 46 H 5.554986 4.968925 4.350186 6.025471 9.475607 47 H 9.725707 8.515265 8.840234 10.770720 13.271301 48 H 7.866963 7.239330 6.419467 8.091022 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245824 0.000000 43 H 10.485732 7.604725 0.000000 44 H 5.789355 4.165970 9.320108 0.000000 45 H 11.665535 9.218092 2.251068 10.132416 0.000000 46 H 8.494192 7.927727 4.779866 7.380500 4.288990 47 H 13.217119 11.093157 4.694037 11.288016 2.451717 48 H 10.537393 10.067792 6.327533 8.914759 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720505077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3498 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000779 -0.000003526 -0.000002447 2 9 0.000000499 -0.000002544 -0.000000430 3 9 -0.000000322 0.000001672 0.000000474 4 8 -0.000000346 0.000001727 0.000000741 5 7 0.000000162 -0.000001037 0.000003469 6 7 0.000000056 -0.000000359 -0.000001748 7 7 -0.000000170 0.000000483 0.000004508 8 7 -0.000000018 -0.000001138 0.000006237 9 7 -0.000000380 0.000002532 -0.000000878 10 6 -0.000000061 0.000000148 0.000000219 11 6 0.000000133 -0.000000443 -0.000001824 12 6 0.000000230 -0.000001416 0.000001630 13 6 -0.000000128 0.000000511 0.000000339 14 6 -0.000000180 0.000001244 -0.000003138 15 6 0.000000233 -0.000001181 -0.000001941 16 6 0.000000177 -0.000000769 -0.000000168 17 6 -0.000000438 0.000002283 0.000000737 18 6 0.000000373 -0.000001427 -0.000001858 19 6 0.000000108 -0.000000472 0.000000012 20 6 -0.000000514 0.000002711 0.000000756 21 6 0.000000306 -0.000002054 0.000004585 22 6 0.000000648 -0.000003188 -0.000002365 23 6 -0.000000310 0.000001290 0.000000455 24 6 0.000000144 -0.000000588 -0.000001719 25 6 -0.000000173 0.000000387 0.000005953 26 6 0.000000404 -0.000001603 -0.000002110 27 6 -0.000000188 0.000001277 -0.000001129 28 6 0.000000232 -0.000000782 -0.000002041 29 6 -0.000000278 0.000002072 -0.000000796 30 6 -0.000000080 0.000001038 -0.000001267 31 6 -0.000000618 0.000001768 -0.000000891 32 1 0.000000344 -0.000001496 -0.000002240 33 1 0.000000272 -0.000001639 0.000001630 34 1 0.000000522 -0.000002715 0.000001167 35 1 -0.000000384 0.000002303 -0.000002769 36 1 -0.000000274 0.000001785 -0.000003116 37 1 -0.000000041 0.000000785 -0.000004587 38 1 -0.000000393 0.000001779 0.000002057 39 1 -0.000000685 0.000003375 0.000000963 40 1 0.000000304 -0.000001554 -0.000000276 41 1 -0.000000820 0.000004078 0.000001080 42 1 0.000000533 -0.000003315 0.000004227 43 1 0.000000890 -0.000004327 -0.000002605 44 1 -0.000000452 0.000001468 0.000007054 45 1 0.000000643 -0.000003040 -0.000002603 46 1 -0.000000395 0.000002048 -0.000000785 47 1 0.000000335 -0.000001633 -0.000002208 48 1 -0.000000680 0.000003480 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007054 RMS 0.000001923 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 0.000000069 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 6.82D-11 DEPred=-9.22D-12 R=-7.40D+00 Trust test=-7.40D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00273 0.00333 0.00450 0.00539 Eigenvalues --- 0.00688 0.01024 0.01291 0.01521 0.01626 Eigenvalues --- 0.01843 0.01852 0.01990 0.02109 0.02123 Eigenvalues --- 0.02173 0.02181 0.02194 0.02213 0.02221 Eigenvalues --- 0.02230 0.02236 0.02252 0.02259 0.02272 Eigenvalues --- 0.02285 0.02304 0.02314 0.02335 0.02510 Eigenvalues --- 0.02534 0.02730 0.02962 0.03904 0.04464 Eigenvalues --- 0.04947 0.05032 0.05473 0.05581 0.05677 Eigenvalues --- 0.05689 0.05916 0.06714 0.06768 0.07218 Eigenvalues --- 0.07728 0.08267 0.08577 0.09387 0.12495 Eigenvalues --- 0.14683 0.14900 0.15622 0.15970 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16008 Eigenvalues --- 0.16023 0.16089 0.16109 0.16640 0.17431 Eigenvalues --- 0.17998 0.19225 0.20802 0.21975 0.22272 Eigenvalues --- 0.22769 0.22901 0.23373 0.23785 0.24063 Eigenvalues --- 0.24199 0.24656 0.24842 0.24874 0.25008 Eigenvalues --- 0.25120 0.25813 0.26069 0.26753 0.27605 Eigenvalues --- 0.28455 0.29091 0.29542 0.30969 0.32038 Eigenvalues --- 0.32179 0.32572 0.34099 0.34571 0.34703 Eigenvalues --- 0.34786 0.34825 0.35029 0.35157 0.35357 Eigenvalues --- 0.35515 0.35535 0.35548 0.35628 0.35704 Eigenvalues --- 0.35708 0.35778 0.35793 0.36051 0.36216 Eigenvalues --- 0.36493 0.40647 0.42379 0.42463 0.42855 Eigenvalues --- 0.43384 0.44481 0.45481 0.46093 0.46636 Eigenvalues --- 0.46883 0.47139 0.47713 0.47947 0.48132 Eigenvalues --- 0.48738 0.49501 0.49825 0.51234 0.52416 Eigenvalues --- 0.52941 0.54378 0.55320 0.56551 0.61596 Eigenvalues --- 0.64522 0.66130 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.18290224D-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: 0.29750 0.70250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 -0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 -0.00000 1.87535 A24 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11237 0.00000 -0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 -0.00000 -0.00000 -0.00000 1.88981 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.811520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737061 2.564744 2 9 0 -3.544780 -1.107352 1.738462 3 9 0 -7.011338 -1.099637 -1.401423 4 8 0 -0.866040 0.263483 -1.274688 5 7 0 -2.120262 2.042334 0.700324 6 7 0 1.542524 -1.025595 0.240076 7 7 0 -1.828652 2.733627 -0.426336 8 7 0 -3.467600 3.764078 0.718026 9 7 0 8.636029 0.981156 -1.648122 10 6 0 -1.556166 -0.220557 -0.145396 11 6 0 -0.890703 -1.571305 0.260476 12 6 0 -1.423960 0.804110 1.004487 13 6 0 -3.034903 -0.459611 -0.480260 14 6 0 -0.808302 -2.532562 -0.929233 15 6 0 0.475832 -1.395608 0.874117 16 6 0 -3.959173 -0.888789 0.467919 17 6 0 -3.520963 -0.258249 -1.770971 18 6 0 2.648813 -0.981800 1.064802 19 6 0 -5.295036 -1.111719 0.193886 20 6 0 -4.854966 -0.468490 -2.098803 21 6 0 -3.099383 2.671308 1.364250 22 6 0 2.405626 -1.334662 2.360998 23 6 0 -5.718571 -0.891589 -1.105078 24 6 0 3.945438 -0.568350 0.497400 25 6 0 -2.664436 3.753305 -0.371675 26 6 0 5.125030 -0.624117 1.248509 27 6 0 4.006322 -0.107615 -0.821893 28 6 0 6.332208 -0.226241 0.702651 29 6 0 5.208906 0.291891 -1.378917 30 6 0 6.379046 0.234989 -0.616899 31 6 0 7.627757 0.647639 -1.187551 32 1 0 -1.534387 -2.011838 1.025346 33 1 0 -0.367358 1.031247 1.152864 34 1 0 -1.840870 0.414391 1.931298 35 1 0 -0.152133 -2.126621 -1.698663 36 1 0 -1.796702 -2.698743 -1.361653 37 1 0 -0.410325 -3.496114 -0.604010 38 1 0 -1.061902 1.216692 -1.354008 39 1 0 -2.822818 0.065036 -2.532461 40 1 0 -5.975419 -1.444162 0.967240 41 1 0 -5.224020 -0.310154 -3.104704 42 1 0 -3.501642 2.306758 2.298563 43 1 0 3.091897 -1.375260 3.193043 44 1 0 -2.689583 4.510781 -1.142098 45 1 0 5.107753 -0.987398 2.269348 46 1 0 3.094579 -0.065970 -1.404006 47 1 0 7.240193 -0.273883 1.292358 48 1 0 5.246026 0.649047 -2.401558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621151 4.258392 6.295939 0.000000 5 N 5.098858 3.609362 6.181581 2.939057 0.000000 6 N 2.557018 5.304008 8.710256 3.123686 4.800002 7 N 5.965158 4.731233 6.519582 2.783512 1.353620 8 N 7.173642 4.977758 6.380114 4.795121 2.186329 9 N 9.344851 12.814169 15.787041 9.536447 11.060701 10 C 3.868217 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690272 2.947928 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913773 14 C 3.907562 4.078741 6.383877 2.817896 5.030543 15 C 1.746420 4.122560 7.830926 3.028294 4.311537 16 C 5.224237 1.354168 3.585332 3.732543 3.468009 17 C 6.263109 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231386 9.970690 4.402060 5.658826 19 C 6.523389 2.334337 2.343256 4.864555 4.503745 20 C 7.400927 4.104795 2.352578 4.138416 4.649511 21 C 5.974340 3.823177 6.096914 4.213007 1.339807 22 C 1.715954 5.987198 10.143483 5.145490 5.886051 23 C 7.484983 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611447 11.132778 5.194474 6.606783 25 C 7.101065 5.371561 6.595982 4.028463 2.091107 26 C 4.702330 8.697078 12.431399 6.561042 7.739814 27 C 4.972723 8.035797 11.077400 4.907408 6.668918 28 C 6.075434 9.970163 13.536623 7.480941 8.751611 29 C 6.288947 9.396965 12.299237 6.075906 7.816905 30 C 6.760021 10.287465 13.479581 7.274941 8.788619 31 C 8.189622 11.681915 14.744552 8.502926 10.026621 32 H 2.768344 2.316961 6.059563 3.303624 4.109161 33 H 3.302340 3.874602 7.430176 2.594446 2.073587 34 H 3.426757 2.292639 6.335064 3.354312 2.059989 35 H 4.375187 4.935867 6.942027 2.530221 5.197005 36 H 4.777779 3.898591 5.454462 3.106200 5.180179 37 H 3.805477 4.584557 7.067697 3.846044 5.941345 38 H 5.231090 4.596654 6.384623 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334600 3.854113 40 H 6.918758 2.572204 2.608139 5.835071 5.204722 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873659 3.460018 6.132813 4.887688 2.128966 43 H 2.451549 6.799490 11.102272 6.189617 6.712690 44 H 8.037848 6.371217 7.086721 4.624114 3.132391 45 H 4.431610 8.669634 12.663314 7.057697 7.992829 46 H 4.903114 7.418940 10.158643 3.976401 6.005641 47 H 6.773650 10.826326 14.527370 8.519947 9.660926 48 H 7.111387 9.874360 12.421801 6.227026 8.113269 6 7 8 9 10 6 N 0.000000 7 N 5.093200 0.000000 8 N 6.947715 2.248898 0.000000 9 N 7.609872 10.680519 12.642831 0.000000 10 C 3.224680 2.979997 4.502932 10.372230 0.000000 11 C 2.493754 4.459136 5.942731 10.045717 1.559517 12 C 3.568217 2.435994 3.608314 10.405339 1.545851 13 C 4.668196 3.413901 4.411651 11.817376 1.534907 14 C 3.027312 5.387650 7.030860 10.102397 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559135 16 C 5.508112 4.296593 4.685442 12.907883 2.568488 17 C 5.502003 3.690973 4.730440 12.220625 2.550360 18 C 1.380567 6.006295 7.749459 6.860023 4.441388 19 C 6.838258 5.214133 5.233320 14.207311 3.858552 20 C 6.834370 4.712672 5.270099 13.576139 3.841790 21 C 6.039715 2.196551 1.321868 12.233188 3.608799 22 C 2.310579 6.499947 7.949295 7.762344 4.818614 23 C 7.385858 5.360444 5.483230 14.486429 4.323990 24 C 2.459529 6.715390 8.589048 5.385710 5.549937 25 C 6.396142 1.319570 1.353749 11.705326 4.131712 26 C 3.743323 7.901471 9.662865 4.826437 6.836974 27 C 2.835625 6.502004 8.556920 4.827242 5.604613 28 C 4.877911 8.754146 10.581074 3.505928 7.933831 29 C 4.218918 7.509775 9.577840 3.506099 6.895679 30 C 5.071038 8.581714 10.544806 2.591169 7.962251 31 C 6.470541 9.713623 11.681197 1.157571 9.283550 32 H 3.325163 4.971259 6.098604 10.933564 2.140047 33 H 2.951513 2.743601 4.155593 9.429158 2.160037 34 H 4.047363 3.307180 3.916463 11.085978 2.190177 35 H 2.800506 5.296371 7.178652 9.321622 2.831435 36 H 4.063913 5.512394 6.991782 11.066418 2.771018 37 H 3.260302 6.391628 7.987809 10.147544 3.500365 38 H 3.788403 1.936382 4.070612 9.705249 1.941835 39 H 5.285135 3.541964 4.966318 11.529376 2.717360 40 H 7.564618 6.049104 5.785933 15.040503 4.718577 41 H 7.581921 5.288363 5.856418 13.996074 4.713669 42 H 6.386357 3.225862 2.150125 12.831859 4.018101 43 H 3.353033 7.361703 8.692843 7.728323 5.838066 44 H 7.104406 2.100426 2.150102 11.873660 4.966247 45 H 4.102470 8.320244 9.925715 5.627656 7.129296 46 H 2.456168 5.747329 7.888884 5.644797 4.820522 47 H 5.842585 9.707882 11.458265 3.488539 8.913245 48 H 4.847534 7.635316 9.765373 3.488565 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482313 17 C 3.573396 3.637196 1.393821 3.638619 4.925896 18 C 3.677313 4.447538 5.913081 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838488 5.817750 20 C 4.743183 4.798096 2.435651 4.690818 6.173752 21 C 4.908802 2.534344 3.634422 6.131017 5.437113 22 C 3.915862 4.591317 6.199823 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180198 6.522414 24 C 4.944726 5.565180 7.049312 5.337739 3.586703 25 C 5.647761 3.482865 4.230567 6.577859 6.158294 26 C 6.169475 6.707358 8.342674 6.602208 4.727622 27 C 5.224440 5.801282 7.058290 5.391892 4.123074 28 C 7.360378 7.830126 9.444390 7.679131 5.974442 29 C 6.585161 7.066675 8.326627 6.662323 5.506887 30 C 7.541999 7.989975 9.440528 7.708105 6.303167 31 C 8.921024 9.314671 10.743304 9.019285 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124234 35 H 2.166123 4.184943 3.545954 1.089664 2.747347 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781753 3.762085 39 H 3.769771 3.874666 2.128794 3.657339 4.961789 40 H 5.135174 5.076603 3.422168 5.610733 6.452106 41 H 5.629616 5.706793 3.420859 5.400957 7.035449 42 H 5.100016 2.872167 3.948734 6.410286 5.617549 43 H 4.949695 5.471051 7.202030 5.791723 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352794 6.890040 8.610560 6.900592 4.854688 46 H 4.573730 5.193754 6.211184 4.641333 3.716937 47 H 8.298166 8.735702 10.428531 8.649589 6.869482 48 H 7.048109 7.490922 8.572881 6.996090 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828709 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770535 4.311571 6.817376 4.527907 4.993310 22 C 6.655314 7.304538 1.365201 8.002891 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809534 1.474491 9.261411 9.175912 25 C 4.891860 4.334078 7.260530 5.559530 5.060133 26 C 9.121519 9.165387 2.508652 10.484643 10.527537 27 C 8.106970 7.588377 2.483274 9.410382 8.960087 28 C 10.315357 10.158977 3.777489 11.672006 11.535151 29 C 9.426478 8.755968 3.761400 10.713385 10.118199 30 C 10.455548 9.979246 4.268880 11.779439 11.353148 31 C 11.805005 11.200668 5.702460 13.114964 12.565608 32 H 2.729753 3.852395 4.308329 3.955251 4.813364 33 H 4.129991 4.489636 3.627313 5.458384 5.741183 34 H 2.885647 4.120916 4.780943 4.156786 5.109400 35 H 4.551907 3.852929 4.097884 5.573259 5.002614 36 H 3.361480 3.016062 5.347727 4.144476 3.856216 37 H 4.532273 4.639142 4.297097 5.493849 5.581734 38 H 4.018289 2.897635 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711080 4.810483 7.082717 4.396808 5.373111 43 H 7.574995 8.343804 2.209195 8.910950 9.590543 44 H 5.775757 4.881631 7.971030 6.339223 5.513376 45 H 9.244675 9.555657 2.738129 10.608535 10.890629 46 H 7.344151 6.628501 2.670668 8.604213 7.989996 47 H 11.246493 11.188687 4.651204 12.611129 12.563070 48 H 9.763940 8.836341 4.628265 10.997755 10.167133 21 22 23 24 25 21 C 0.000000 22 C 6.880873 0.000000 23 C 5.064776 8.843787 0.000000 24 C 7.802328 2.535992 9.801301 0.000000 25 C 2.091251 7.685078 5.607197 7.944963 0.000000 26 C 8.860823 3.022857 11.099306 1.399540 9.080892 27 C 7.936793 3.768112 9.760552 1.398756 7.720649 28 C 9.888803 4.404176 12.203764 2.419884 9.895988 29 C 9.067208 4.948840 10.994789 2.420109 8.659413 30 C 9.985050 5.207662 12.159764 2.794542 9.706866 31 C 11.210640 6.617581 13.435048 4.228139 10.781468 32 H 4.949336 4.215001 4.827117 5.691298 6.038671 33 H 3.193500 3.840124 6.118095 4.646349 3.874324 34 H 2.645576 4.612652 5.095265 6.041789 4.138875 35 H 6.409980 4.863144 5.732616 4.903161 6.530398 36 H 6.161572 5.777404 4.325818 6.400533 6.584978 37 H 7.010148 4.625227 5.933978 5.362610 7.595332 38 H 3.695424 5.686337 5.117752 5.629169 3.157134 39 H 4.696115 7.296692 3.367186 7.442481 4.277547 40 H 5.036497 8.496850 2.160049 9.970517 6.306264 41 H 5.777088 9.441133 2.140363 9.854988 5.525632 42 H 1.080579 6.939715 5.170007 8.183486 3.150172 43 H 7.619130 1.079313 9.814893 2.940430 8.493807 44 H 3.135821 8.508938 6.193686 8.515223 1.080719 45 H 9.031191 2.725892 11.340425 2.160180 9.479250 46 H 7.315811 4.032306 8.856784 2.142823 6.987047 47 H 10.751100 5.063624 13.193136 3.402070 10.820764 48 H 9.376391 5.889390 11.147952 3.402579 8.736833 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143112 8.073154 7.520615 8.388542 33 H 5.737221 4.932114 6.831410 6.168572 7.019976 34 H 7.075907 6.483997 8.289704 7.789215 8.607701 35 H 6.228306 4.705089 7.171083 5.890007 7.028778 36 H 7.682929 6.378117 8.743786 7.617265 8.718045 37 H 6.505410 5.571012 7.606655 6.820940 7.747056 38 H 6.959871 5.265343 7.809275 6.338684 7.541538 39 H 8.828304 7.042230 9.714180 8.117310 9.400669 40 H 11.134252 10.228515 12.370571 11.558870 12.568288 41 H 11.231735 9.510598 12.167555 10.591824 11.879289 42 H 9.171265 8.481508 10.279476 9.667326 10.508099 43 H 2.911882 4.308458 4.245222 5.306970 5.283361 44 H 9.651443 8.140470 10.355442 8.957748 10.039834 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339458 3.261685 0.000000 34 H 9.971787 2.607924 1.776995 0.000000 35 H 8.275533 3.056800 4.260242 4.741855 0.000000 36 H 10.002450 2.497681 4.720026 4.531785 1.773557 37 H 9.062118 2.474145 4.856486 4.875069 1.772128 38 H 8.709863 4.038314 2.607909 3.470405 3.481984 39 H 10.552854 4.316416 4.532600 4.583820 3.554032 40 H 13.930728 4.477544 6.132900 4.634449 6.440765 41 H 13.029237 5.793654 6.596469 6.109990 5.567813 42 H 11.780034 4.913395 3.572575 2.544425 6.844843 43 H 6.622368 5.148461 4.681886 5.396948 5.917521 44 H 11.016961 6.969709 4.771449 5.191000 7.127659 45 H 4.579730 6.834841 5.941238 7.096665 6.686505 46 H 4.594104 5.578126 4.441450 5.976091 3.856714 47 H 2.673828 8.949025 7.719952 9.129495 8.186900 48 H 2.673286 8.049720 6.655079 8.309802 6.110526 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172094 4.713898 2.411615 0.000000 40 H 4.945644 6.135928 6.050702 4.946158 0.000000 41 H 4.526598 6.290904 4.766489 2.496798 4.293170 42 H 6.431100 7.187107 4.525688 5.368883 4.686299 43 H 6.811407 5.584012 6.681911 8.357015 9.336765 44 H 7.267921 8.342357 3.680390 4.659990 7.120911 45 H 7.986512 6.708132 7.486747 9.330538 11.168743 46 H 5.554990 4.968927 4.350179 6.025460 9.475605 47 H 9.725698 8.515247 8.840241 10.770715 13.271310 48 H 7.866964 7.239327 6.419466 8.091011 11.901730 41 42 43 44 45 41 H 0.000000 42 H 6.245807 0.000000 43 H 10.485730 7.604743 0.000000 44 H 5.789353 4.165970 9.320109 0.000000 45 H 11.665532 9.218134 2.251072 10.132442 0.000000 46 H 8.494180 7.927735 4.779865 7.380499 4.288990 47 H 13.217113 11.093204 4.694039 11.288048 2.451717 48 H 10.537379 10.067812 6.327531 8.914770 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719478807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1470 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2429 767. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003537 -0.000002536 2 9 0.000000491 -0.000002526 -0.000000508 3 9 -0.000000352 0.000001674 0.000000483 4 8 -0.000000369 0.000001680 0.000000705 5 7 0.000000098 -0.000001124 0.000003513 6 7 0.000000197 -0.000000274 -0.000001701 7 7 -0.000000210 0.000000511 0.000004303 8 7 0.000000125 -0.000001063 0.000006169 9 7 -0.000000434 0.000002535 -0.000000844 10 6 0.000000001 0.000000102 0.000000244 11 6 0.000000103 -0.000000368 -0.000001772 12 6 0.000000265 -0.000001461 0.000001586 13 6 -0.000000117 0.000000562 0.000000244 14 6 -0.000000143 0.000001194 -0.000003168 15 6 0.000000265 -0.000001259 -0.000001860 16 6 0.000000130 -0.000000836 0.000000072 17 6 -0.000000450 0.000002309 0.000000720 18 6 0.000000237 -0.000001420 -0.000002009 19 6 0.000000132 -0.000000461 0.000000035 20 6 -0.000000580 0.000002700 0.000000780 21 6 0.000000317 -0.000002010 0.000004637 22 6 0.000000698 -0.000003206 -0.000002326 23 6 -0.000000234 0.000001329 0.000000351 24 6 0.000000162 -0.000000584 -0.000001725 25 6 -0.000000280 0.000000407 0.000006068 26 6 0.000000356 -0.000001583 -0.000002102 27 6 -0.000000226 0.000001213 -0.000001070 28 6 0.000000203 -0.000000777 -0.000001862 29 6 -0.000000348 0.000002022 -0.000000873 30 6 -0.000000167 0.000001035 -0.000001276 31 6 -0.000000382 0.000001821 -0.000001009 32 1 0.000000335 -0.000001486 -0.000002253 33 1 0.000000280 -0.000001620 0.000001656 34 1 0.000000495 -0.000002781 0.000001187 35 1 -0.000000379 0.000002313 -0.000002770 36 1 -0.000000275 0.000001787 -0.000003117 37 1 -0.000000048 0.000000795 -0.000004582 38 1 -0.000000393 0.000001816 0.000002101 39 1 -0.000000667 0.000003363 0.000000964 40 1 0.000000297 -0.000001554 -0.000000279 41 1 -0.000000814 0.000004080 0.000001097 42 1 0.000000531 -0.000003316 0.000004253 43 1 0.000000901 -0.000004320 -0.000002599 44 1 -0.000000434 0.000001439 0.000007055 45 1 0.000000632 -0.000002978 -0.000002608 46 1 -0.000000372 0.000001989 -0.000000796 47 1 0.000000354 -0.000001562 -0.000002195 48 1 -0.000000657 0.000003434 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007055 RMS 0.000001921 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 0.000000025 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= -1.91D-11 DEPred=-1.81D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00256 0.00281 0.00345 0.00533 Eigenvalues --- 0.00691 0.01018 0.01307 0.01536 0.01585 Eigenvalues --- 0.01844 0.01869 0.01991 0.02115 0.02125 Eigenvalues --- 0.02173 0.02180 0.02200 0.02213 0.02221 Eigenvalues --- 0.02231 0.02237 0.02251 0.02258 0.02270 Eigenvalues --- 0.02283 0.02305 0.02314 0.02336 0.02517 Eigenvalues --- 0.02533 0.02771 0.02965 0.03914 0.04549 Eigenvalues --- 0.04951 0.05039 0.05494 0.05586 0.05677 Eigenvalues --- 0.05686 0.05899 0.06715 0.06771 0.07215 Eigenvalues --- 0.07766 0.08286 0.08488 0.09392 0.12632 Eigenvalues --- 0.14779 0.15203 0.15590 0.15972 0.15987 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16010 Eigenvalues --- 0.16025 0.16084 0.16109 0.16638 0.17300 Eigenvalues --- 0.18290 0.19252 0.20585 0.21971 0.22330 Eigenvalues --- 0.22754 0.23256 0.23281 0.23980 0.24191 Eigenvalues --- 0.24265 0.24643 0.24833 0.24866 0.25009 Eigenvalues --- 0.25084 0.25822 0.26135 0.26683 0.27561 Eigenvalues --- 0.28615 0.29234 0.29556 0.31007 0.32028 Eigenvalues --- 0.32139 0.32556 0.33981 0.34571 0.34705 Eigenvalues --- 0.34783 0.34823 0.35009 0.35140 0.35352 Eigenvalues --- 0.35515 0.35542 0.35549 0.35629 0.35703 Eigenvalues --- 0.35749 0.35777 0.35799 0.36046 0.36221 Eigenvalues --- 0.36440 0.40682 0.42359 0.42853 0.43066 Eigenvalues --- 0.43478 0.44183 0.45422 0.46147 0.46640 Eigenvalues --- 0.46941 0.47138 0.47709 0.47999 0.48140 Eigenvalues --- 0.48749 0.49687 0.49738 0.51189 0.52502 Eigenvalues --- 0.53288 0.54474 0.55567 0.56561 0.61544 Eigenvalues --- 0.64540 0.66291 1.30062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.29684473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77585 0.22415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.842669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737066 2.564742 2 9 0 -3.544778 -1.107353 1.738462 3 9 0 -7.011341 -1.099635 -1.401417 4 8 0 -0.866042 0.263480 -1.274691 5 7 0 -2.120259 2.042333 0.700321 6 7 0 1.542523 -1.025596 0.240075 7 7 0 -1.828651 2.733624 -0.426341 8 7 0 -3.467589 3.764084 0.718028 9 7 0 8.636028 0.981163 -1.648117 10 6 0 -1.556167 -0.220559 -0.145399 11 6 0 -0.890704 -1.571307 0.260474 12 6 0 -1.423959 0.804108 1.004484 13 6 0 -3.034904 -0.459612 -0.480260 14 6 0 -0.808303 -2.532564 -0.929236 15 6 0 0.475831 -1.395611 0.874115 16 6 0 -3.959173 -0.888790 0.467920 17 6 0 -3.520966 -0.258250 -1.770970 18 6 0 2.648812 -0.981801 1.064801 19 6 0 -5.295036 -1.111719 0.193889 20 6 0 -4.854970 -0.468490 -2.098801 21 6 0 -3.099373 2.671313 1.364251 22 6 0 2.405624 -1.334666 2.360996 23 6 0 -5.718574 -0.891588 -1.105074 24 6 0 3.945437 -0.568350 0.497400 25 6 0 -2.664430 3.753305 -0.371677 26 6 0 5.125028 -0.624114 1.248511 27 6 0 4.006322 -0.107616 -0.821893 28 6 0 6.332206 -0.226236 0.702654 29 6 0 5.208906 0.291892 -1.378916 30 6 0 6.379045 0.234993 -0.616896 31 6 0 7.627756 0.647645 -1.187547 32 1 0 -1.534388 -2.011841 1.025343 33 1 0 -0.367356 1.031244 1.152860 34 1 0 -1.840869 0.414390 1.931295 35 1 0 -0.152133 -2.126624 -1.698665 36 1 0 -1.796702 -2.698744 -1.361656 37 1 0 -0.410327 -3.496117 -0.604013 38 1 0 -1.061904 1.216689 -1.354012 39 1 0 -2.822822 0.065035 -2.532461 40 1 0 -5.975419 -1.444162 0.967244 41 1 0 -5.224025 -0.310153 -3.104701 42 1 0 -3.501629 2.306766 2.298567 43 1 0 3.091895 -1.375265 3.193042 44 1 0 -2.689577 4.510780 -1.142101 45 1 0 5.107750 -0.987394 2.269351 46 1 0 3.094579 -0.065973 -1.404007 47 1 0 7.240191 -0.273875 1.292362 48 1 0 5.246026 0.649047 -2.401557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621152 4.258392 6.295939 0.000000 5 N 5.098859 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304006 8.710257 3.123686 4.799999 7 N 5.965160 4.731234 6.519580 2.783510 1.353620 8 N 7.173641 4.977765 6.380124 4.795123 2.186329 9 N 9.344851 12.814166 15.787043 9.536448 11.060694 10 C 3.868217 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392443 3.842351 12 C 3.690272 2.947929 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913774 14 C 3.907561 4.078742 6.383880 2.817895 5.030544 15 C 1.746420 4.122558 7.830925 3.028295 4.311536 16 C 5.224235 1.354168 3.585332 3.732543 3.468010 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231383 9.970690 4.402061 5.658822 19 C 6.523387 2.334337 2.343256 4.864555 4.503746 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974339 3.823185 6.096923 4.213009 1.339807 22 C 1.715954 5.987195 10.143482 5.145492 5.886049 23 C 7.484981 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611444 11.132779 5.194475 6.606778 25 C 7.101065 5.371565 6.595986 4.028464 2.091107 26 C 4.702330 8.697074 12.431399 6.561043 7.739808 27 C 4.972723 8.035795 11.077402 4.907409 6.668914 28 C 6.075434 9.970159 13.536624 7.480941 8.751605 29 C 6.288947 9.396963 12.299239 6.075907 7.816900 30 C 6.760020 10.287462 13.479582 7.274942 8.788612 31 C 8.189622 11.681911 14.744554 8.502927 10.026614 32 H 2.768343 2.316960 6.059562 3.303623 4.109162 33 H 3.302341 3.874602 7.430176 2.594447 2.073587 34 H 3.426758 2.292638 6.335063 3.354312 2.059989 35 H 4.375186 4.935868 6.942031 2.530220 5.197004 36 H 4.777779 3.898593 5.454465 3.106198 5.180179 37 H 3.805476 4.584557 7.067699 3.846044 5.941345 38 H 5.231092 4.596655 6.384623 0.976351 2.453994 39 H 6.480291 4.487371 4.492150 2.334600 3.854112 40 H 6.918755 2.572204 2.608139 5.835071 5.204724 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873658 3.460028 6.132824 4.887690 2.128966 43 H 2.451549 6.799486 11.102270 6.189619 6.712688 44 H 8.037849 6.371220 7.086724 4.624113 3.132391 45 H 4.431610 8.669630 12.663313 7.057698 7.992823 46 H 4.903114 7.418939 10.158646 3.976403 6.005638 47 H 6.773650 10.826321 14.527370 8.519948 9.660919 48 H 7.111387 9.874358 12.421804 6.227027 8.113264 6 7 8 9 10 6 N 0.000000 7 N 5.093198 0.000000 8 N 6.947711 2.248898 0.000000 9 N 7.609872 10.680513 12.642817 0.000000 10 C 3.224679 2.979996 4.502934 10.372229 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568214 2.435994 3.608315 10.405334 1.545851 13 C 4.668197 3.413900 4.411657 11.817376 1.534907 14 C 3.027313 5.387648 7.030864 10.102398 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508111 4.296592 4.685450 12.907882 2.568488 17 C 5.502004 3.690971 4.730447 12.220627 2.550360 18 C 1.380567 6.006294 7.749453 6.860023 4.441387 19 C 6.838258 5.214132 5.233330 14.207311 3.858552 20 C 6.834371 4.712670 5.270107 13.576142 3.841790 21 C 6.039711 2.196551 1.321868 12.233176 3.608802 22 C 2.310579 6.499947 7.949290 7.762344 4.818614 23 C 7.385859 5.360442 5.483239 14.486431 4.323990 24 C 2.459529 6.715387 8.589040 5.385710 5.549937 25 C 6.396139 1.319570 1.353749 11.705316 4.131713 26 C 3.743323 7.901467 9.662854 4.826437 6.836973 27 C 2.835625 6.502001 8.556912 4.827242 5.604613 28 C 4.877911 8.754142 10.581062 3.505928 7.933830 29 C 4.218917 7.509771 9.577831 3.506099 6.895678 30 C 5.071038 8.581710 10.544795 2.591169 7.962250 31 C 6.470540 9.713618 11.681184 1.157571 9.283549 32 H 3.325163 4.971259 6.098607 10.933564 2.140047 33 H 2.951509 2.743603 4.155591 9.429152 2.160037 34 H 4.047361 3.307180 3.916463 11.085973 2.190176 35 H 2.800506 5.296369 7.178654 9.321623 2.831436 36 H 4.063914 5.512392 6.991788 11.066419 2.771018 37 H 3.260304 6.391626 7.987813 10.147547 3.500365 38 H 3.788403 1.936380 4.070613 9.705248 1.941835 39 H 5.285137 3.541961 4.966323 11.529380 2.717360 40 H 7.564617 6.049104 5.785944 15.040502 4.718577 41 H 7.581923 5.288360 5.856426 13.996078 4.713669 42 H 6.386352 3.225862 2.150125 12.831845 4.018105 43 H 3.353033 7.361703 8.692837 7.728323 5.838066 44 H 7.104403 2.100426 2.150102 11.873650 4.966247 45 H 4.102470 8.320240 9.925703 5.627656 7.129295 46 H 2.456168 5.747327 7.888879 5.644797 4.820522 47 H 5.842585 9.707877 11.458251 3.488538 8.913243 48 H 4.847534 7.635313 9.765364 3.488565 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482312 17 C 3.573396 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447535 5.913080 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838490 5.817750 20 C 4.743183 4.798096 2.435651 4.690821 6.173753 21 C 4.908805 2.534344 3.634428 6.131021 5.437112 22 C 3.915862 4.591316 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180201 6.522414 24 C 4.944726 5.565176 7.049312 5.337740 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169475 6.707353 8.342673 6.602210 4.727622 27 C 5.224440 5.801279 7.058291 5.391893 4.123074 28 C 7.360378 7.830122 9.444390 7.679133 5.974442 29 C 6.585161 7.066672 8.326628 6.662324 5.506887 30 C 7.541999 7.989971 9.440528 7.708106 6.303167 31 C 8.921024 9.314667 10.743304 9.019287 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829345 4.234780 3.124233 35 H 2.166123 4.184943 3.545956 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769772 3.874665 2.128794 3.657341 4.961790 40 H 5.135174 5.076603 3.422168 5.610735 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100020 2.872167 3.948742 6.410291 5.617548 43 H 4.949695 5.471050 7.202030 5.791723 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997885 45 H 6.352794 6.890036 8.610559 6.900594 4.854688 46 H 4.573730 5.193751 6.211185 4.641333 3.716937 47 H 8.298167 8.735697 10.428531 8.649591 6.869482 48 H 7.048109 7.490918 8.572882 6.996091 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828710 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770543 4.311576 6.817370 4.527915 4.993317 22 C 6.655312 7.304539 1.365202 8.002888 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809535 1.474491 9.261410 9.175914 25 C 4.891864 4.334080 7.260526 5.559534 5.060136 26 C 9.121517 9.165388 2.508652 10.484642 10.527539 27 C 8.106970 7.588379 2.483274 9.410382 8.960090 28 C 10.315356 10.158978 3.777489 11.672004 11.535152 29 C 9.426477 8.755970 3.761400 10.713385 10.118202 30 C 10.455547 9.979248 4.268880 11.779439 11.353150 31 C 11.805004 11.200670 5.702460 13.114964 12.565611 32 H 2.729752 3.852394 4.308329 3.955250 4.813363 33 H 4.129990 4.489636 3.627309 5.458383 5.741183 34 H 2.885646 4.120914 4.780941 4.156784 5.109398 35 H 4.551909 3.852932 4.097884 5.573261 5.002618 36 H 3.361482 3.016063 5.347727 4.144479 3.856218 37 H 4.532274 4.639143 4.297098 5.493850 5.581735 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711091 4.810490 7.082709 4.396820 5.373120 43 H 7.574992 8.343804 2.209195 8.910948 9.590542 44 H 5.775760 4.881632 7.971026 6.339227 5.513378 45 H 9.244673 9.555657 2.738129 10.608533 10.890629 46 H 7.344151 6.628504 2.670668 8.604214 7.989999 47 H 11.246491 11.188688 4.651204 12.611127 12.563072 48 H 9.763940 8.836344 4.628265 10.997756 10.167137 21 22 23 24 25 21 C 0.000000 22 C 6.880869 0.000000 23 C 5.064785 8.843786 0.000000 24 C 7.802320 2.535992 9.801302 0.000000 25 C 2.091251 7.685076 5.607201 7.944957 0.000000 26 C 8.860812 3.022857 11.099306 1.399540 9.080884 27 C 7.936786 3.768112 9.760553 1.398756 7.720644 28 C 9.888791 4.404176 12.203765 2.419884 9.895979 29 C 9.067199 4.948840 10.994790 2.420109 8.659407 30 C 9.985039 5.207662 12.159765 2.794542 9.706858 31 C 11.210628 6.617581 13.435049 4.228139 10.781459 32 H 4.949340 4.215001 4.827116 5.691298 6.038673 33 H 3.193498 3.840122 6.118095 4.646344 3.874323 34 H 2.645576 4.612650 5.095263 6.041785 4.138875 35 H 6.409982 4.863144 5.732619 4.903162 6.530398 36 H 6.161578 5.777404 4.325821 6.400534 6.584980 37 H 7.010151 4.625228 5.933980 5.362612 7.595333 38 H 3.695425 5.686338 5.117751 5.629170 3.157134 39 H 4.696119 7.296693 3.367186 7.442484 4.277548 40 H 5.036506 8.496847 2.160049 9.970516 6.306269 41 H 5.777094 9.441134 2.140363 9.854990 5.525635 42 H 1.080579 6.939709 5.170018 8.183476 3.150172 43 H 7.619125 1.079313 9.814892 2.940430 8.493805 44 H 3.135821 8.508936 6.193689 8.515218 1.080719 45 H 9.031180 2.725891 11.340424 2.160180 9.479243 46 H 7.315807 4.032306 8.856786 2.142823 6.987043 47 H 10.751087 5.063624 13.193136 3.402070 10.820754 48 H 9.376383 5.889391 11.147954 3.402579 8.736827 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143112 8.073154 7.520615 8.388542 33 H 5.737215 4.932110 6.831404 6.168567 7.019970 34 H 7.075903 6.483994 8.289700 7.789212 8.607697 35 H 6.228307 4.705089 7.171085 5.890008 7.028780 36 H 7.682930 6.378117 8.743788 7.617266 8.718046 37 H 6.505413 5.571014 7.606658 6.820942 7.747058 38 H 6.959871 5.265343 7.809274 6.338684 7.541537 39 H 8.828306 7.042234 9.714183 8.117314 9.400672 40 H 11.134249 10.228515 12.370569 11.558869 12.568287 41 H 11.231737 9.510601 12.167558 10.591829 11.879292 42 H 9.171253 8.481500 10.279463 9.667316 10.508087 43 H 2.911881 4.308458 4.245222 5.306971 5.283361 44 H 9.651436 8.140465 10.355434 8.957741 10.039826 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339452 3.261685 0.000000 34 H 9.971782 2.607925 1.776995 0.000000 35 H 8.275535 3.056800 4.260240 4.741855 0.000000 36 H 10.002452 2.497681 4.720025 4.531786 1.773557 37 H 9.062121 2.474144 4.856485 4.875069 1.772128 38 H 8.709862 4.038314 2.607910 3.470405 3.481983 39 H 10.552857 4.316416 4.532600 4.583819 3.554035 40 H 13.930726 4.477543 6.132900 4.634448 6.440768 41 H 13.029241 5.793653 6.596469 6.109988 5.567817 42 H 11.780020 4.913401 3.572572 2.544425 6.844847 43 H 6.622368 5.148461 4.681884 5.396947 5.917521 44 H 11.016952 6.969710 4.771450 5.191000 7.127659 45 H 4.579730 6.834841 5.941232 7.096661 6.686506 46 H 4.594104 5.578126 4.441447 5.976089 3.856714 47 H 2.673828 8.949026 7.719946 9.129490 8.186902 48 H 2.673286 8.049720 6.655075 8.309799 6.110526 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172094 4.713900 2.411614 0.000000 40 H 4.945648 6.135929 6.050702 4.946158 0.000000 41 H 4.526601 6.290906 4.766489 2.496798 4.293170 42 H 6.431108 7.187112 4.525689 5.368889 4.686312 43 H 6.811407 5.584013 6.681913 8.357016 9.336761 44 H 7.267921 8.342357 3.680389 4.659990 7.120915 45 H 7.986514 6.708136 7.486746 9.330540 11.168740 46 H 5.554990 4.968928 4.350180 6.025463 9.475606 47 H 9.725700 8.515251 8.840240 10.770717 13.271308 48 H 7.866964 7.239329 6.419466 8.091015 11.901730 41 42 43 44 45 41 H 0.000000 42 H 6.245816 0.000000 43 H 10.485731 7.604735 0.000000 44 H 5.789355 4.165970 9.320108 0.000000 45 H 11.665533 9.218121 2.251071 10.132435 0.000000 46 H 8.494184 7.927730 4.779865 7.380496 4.288990 47 H 13.217116 11.093189 4.694038 11.288039 2.451717 48 H 10.537383 10.067804 6.327532 8.914763 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719130414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 368 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000712 -0.000003532 -0.000002474 2 9 0.000000490 -0.000002527 -0.000000497 3 9 -0.000000317 0.000001672 0.000000485 4 8 -0.000000352 0.000001676 0.000000718 5 7 0.000000169 -0.000001079 0.000003479 6 7 0.000000103 -0.000000348 -0.000001671 7 7 -0.000000110 0.000000637 0.000004360 8 7 0.000000047 -0.000001195 0.000006143 9 7 -0.000000461 0.000002506 -0.000000843 10 6 0.000000000 0.000000128 0.000000221 11 6 0.000000146 -0.000000417 -0.000001788 12 6 0.000000278 -0.000001483 0.000001623 13 6 -0.000000076 0.000000562 0.000000270 14 6 -0.000000159 0.000001219 -0.000003159 15 6 0.000000321 -0.000001188 -0.000001933 16 6 0.000000143 -0.000000834 0.000000092 17 6 -0.000000496 0.000002304 0.000000648 18 6 0.000000271 -0.000001403 -0.000002018 19 6 0.000000081 -0.000000468 -0.000000009 20 6 -0.000000555 0.000002694 0.000000793 21 6 0.000000169 -0.000001953 0.000004663 22 6 0.000000691 -0.000003198 -0.000002342 23 6 -0.000000266 0.000001319 0.000000370 24 6 0.000000166 -0.000000586 -0.000001699 25 6 -0.000000222 0.000000341 0.000006061 26 6 0.000000346 -0.000001586 -0.000002106 27 6 -0.000000218 0.000001233 -0.000001089 28 6 0.000000193 -0.000000803 -0.000001876 29 6 -0.000000371 0.000002033 -0.000000868 30 6 -0.000000165 0.000001026 -0.000001272 31 6 -0.000000339 0.000001855 -0.000001016 32 1 0.000000327 -0.000001490 -0.000002238 33 1 0.000000283 -0.000001625 0.000001638 34 1 0.000000494 -0.000002755 0.000001190 35 1 -0.000000383 0.000002308 -0.000002767 36 1 -0.000000280 0.000001787 -0.000003118 37 1 -0.000000048 0.000000795 -0.000004584 38 1 -0.000000400 0.000001819 0.000002088 39 1 -0.000000668 0.000003373 0.000000969 40 1 0.000000305 -0.000001556 -0.000000274 41 1 -0.000000810 0.000004077 0.000001099 42 1 0.000000523 -0.000003334 0.000004232 43 1 0.000000906 -0.000004327 -0.000002587 44 1 -0.000000439 0.000001447 0.000007060 45 1 0.000000639 -0.000002987 -0.000002605 46 1 -0.000000373 0.000002003 -0.000000793 47 1 0.000000362 -0.000001580 -0.000002190 48 1 -0.000000658 0.000003442 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007060 RMS 0.000001921 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 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= 2.77D-11 DEPred=-1.84D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00129 0.00209 0.00301 0.00371 0.00552 Eigenvalues --- 0.00675 0.01021 0.01291 0.01529 0.01595 Eigenvalues --- 0.01841 0.01860 0.01989 0.02111 0.02123 Eigenvalues --- 0.02173 0.02181 0.02197 0.02213 0.02220 Eigenvalues --- 0.02231 0.02237 0.02248 0.02255 0.02270 Eigenvalues --- 0.02283 0.02304 0.02314 0.02336 0.02509 Eigenvalues --- 0.02532 0.02731 0.02957 0.03907 0.04498 Eigenvalues --- 0.04941 0.05065 0.05495 0.05585 0.05686 Eigenvalues --- 0.05696 0.05911 0.06721 0.06798 0.07211 Eigenvalues --- 0.07762 0.08266 0.08586 0.09397 0.12652 Eigenvalues --- 0.14893 0.14998 0.15659 0.15972 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16029 0.16088 0.16109 0.16643 0.17405 Eigenvalues --- 0.18114 0.19259 0.20685 0.21972 0.22336 Eigenvalues --- 0.22755 0.23068 0.23474 0.23868 0.24111 Eigenvalues --- 0.24230 0.24680 0.24837 0.24875 0.25009 Eigenvalues --- 0.25129 0.25815 0.26078 0.26749 0.27597 Eigenvalues --- 0.28526 0.29202 0.29559 0.31038 0.32050 Eigenvalues --- 0.32253 0.32618 0.34147 0.34573 0.34704 Eigenvalues --- 0.34790 0.34824 0.35023 0.35154 0.35381 Eigenvalues --- 0.35515 0.35547 0.35551 0.35629 0.35705 Eigenvalues --- 0.35728 0.35768 0.35794 0.36055 0.36229 Eigenvalues --- 0.36519 0.40662 0.42371 0.42787 0.42856 Eigenvalues --- 0.43405 0.44492 0.45546 0.46118 0.46732 Eigenvalues --- 0.47123 0.47149 0.47702 0.47979 0.48135 Eigenvalues --- 0.48733 0.49588 0.49960 0.51203 0.52485 Eigenvalues --- 0.53021 0.54494 0.55441 0.56555 0.61626 Eigenvalues --- 0.64416 0.66318 1.29975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.73413705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29441506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 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2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 -0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13180 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12055 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 0.00000 0.00000 0.00000 0.00000 3.13182 D5 -2.81663 -0.00000 0.00000 -0.00000 -0.00000 -2.81663 D6 -0.73525 0.00000 0.00000 -0.00000 -0.00000 -0.73525 D7 1.38508 -0.00000 0.00000 -0.00000 -0.00000 1.38508 D8 3.11692 -0.00000 0.00000 -0.00002 -0.00002 3.11691 D9 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97697 -0.00000 0.00000 -0.00002 -0.00002 -0.97699 D11 1.11343 -0.00000 0.00000 -0.00002 -0.00002 1.11342 D12 -3.11121 -0.00000 0.00000 -0.00002 -0.00002 -3.11123 D13 2.13489 -0.00000 0.00000 -0.00004 -0.00004 2.13485 D14 -2.05789 -0.00000 0.00000 -0.00004 -0.00004 -2.05793 D15 0.00065 -0.00000 0.00000 -0.00004 -0.00004 0.00061 D16 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D17 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D18 -3.11822 0.00000 0.00000 0.00002 0.00002 -3.11820 D19 0.02878 0.00000 0.00000 0.00002 0.00002 0.02880 D20 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D21 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D23 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D27 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91609 -0.00000 0.00000 -0.00002 -0.00002 -0.91610 D31 1.25361 -0.00000 0.00000 -0.00002 -0.00002 1.25360 D32 -2.98164 -0.00000 0.00000 -0.00002 -0.00002 -2.98166 D33 -2.98550 -0.00000 0.00000 -0.00001 -0.00001 -2.98551 D34 -0.81580 -0.00000 0.00000 -0.00002 -0.00002 -0.81581 D35 1.23213 -0.00000 0.00000 -0.00001 -0.00001 1.23212 D36 1.17730 -0.00000 0.00000 -0.00002 -0.00002 1.17728 D37 -2.93618 -0.00000 0.00000 -0.00002 -0.00002 -2.93620 D38 -0.88826 0.00000 0.00000 -0.00002 -0.00002 -0.88827 D39 1.16604 0.00000 0.00000 0.00001 0.00001 1.16605 D40 -0.92014 -0.00000 0.00000 0.00001 0.00001 -0.92013 D41 -3.02202 -0.00000 0.00000 0.00001 0.00001 -3.02202 D42 -3.06685 0.00000 0.00000 0.00001 0.00001 -3.06685 D43 1.13016 0.00000 0.00000 0.00001 0.00001 1.13016 D44 -0.97173 -0.00000 0.00000 0.00001 0.00001 -0.97172 D45 -0.95595 0.00000 0.00000 0.00001 0.00001 -0.95595 D46 -3.04213 -0.00000 0.00000 0.00001 0.00001 -3.04212 D47 1.13917 -0.00000 0.00000 0.00001 0.00001 1.13918 D48 -3.09707 -0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04884 -0.00000 0.00000 0.00001 0.00001 0.04884 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 0.00001 0.00001 -2.00960 D52 -0.99022 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15569 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 0.00000 0.00000 -0.00001 -0.00001 1.12581 D55 -0.97758 0.00000 0.00000 -0.00001 -0.00001 -0.97759 D56 -3.06613 0.00000 0.00000 -0.00001 -0.00001 -3.06614 D57 -1.07461 -0.00000 0.00000 -0.00001 -0.00001 -1.07462 D58 3.10518 -0.00000 0.00000 -0.00001 -0.00001 3.10517 D59 1.01663 -0.00000 0.00000 -0.00001 -0.00001 1.01662 D60 -3.11870 -0.00000 0.00000 -0.00001 -0.00001 -3.11871 D61 1.06109 -0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02747 -0.00000 0.00000 -0.00001 -0.00001 -1.02748 D63 1.94311 -0.00000 0.00000 -0.00002 -0.00002 1.94309 D64 -1.22960 -0.00000 0.00000 -0.00002 -0.00002 -1.22962 D65 -2.15643 -0.00000 0.00000 -0.00002 -0.00002 -2.15645 D66 0.95404 -0.00000 0.00000 -0.00002 -0.00002 0.95402 D67 -0.09503 -0.00000 0.00000 -0.00002 -0.00002 -0.09505 D68 3.01544 -0.00000 0.00000 -0.00002 -0.00002 3.01542 D69 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D71 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D77 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D88 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03536 0.00000 0.00000 -0.00000 -0.00000 -3.03537 D90 0.10683 0.00000 0.00000 -0.00000 -0.00000 0.10683 D91 0.11103 -0.00000 0.00000 -0.00001 -0.00001 0.11103 D92 -3.02996 -0.00000 0.00000 -0.00001 -0.00001 -3.02996 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 -0.00000 0.00000 -0.00000 -0.00000 0.01244 D103 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 0.00000 0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13199 -0.00000 0.00000 0.00000 0.00000 3.13199 D112 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000042 0.000004 NO Predicted change in Energy=-1.844729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750018 -1.737011 2.564761 2 9 0 -3.544793 -1.107357 1.738452 3 9 0 -7.011315 -1.099657 -1.401473 4 8 0 -0.866031 0.263518 -1.274658 5 7 0 -2.120295 2.042338 0.700355 6 7 0 1.542533 -1.025583 0.240081 7 7 0 -1.828673 2.733652 -0.426290 8 7 0 -3.467681 3.764045 0.718038 9 7 0 8.636051 0.981074 -1.648166 10 6 0 -1.556166 -0.220538 -0.145378 11 6 0 -0.890696 -1.571284 0.260489 12 6 0 -1.423980 0.804122 1.004515 13 6 0 -3.034896 -0.459601 -0.480260 14 6 0 -0.808292 -2.532537 -0.929222 15 6 0 0.475839 -1.395582 0.874128 16 6 0 -3.959173 -0.888791 0.467905 17 6 0 -3.520943 -0.258236 -1.770976 18 6 0 2.648823 -0.981782 1.064805 19 6 0 -5.295031 -1.111732 0.193856 20 6 0 -4.854940 -0.468488 -2.098825 21 6 0 -3.099452 2.671278 1.364260 22 6 0 2.405634 -1.334624 2.361006 23 6 0 -5.718554 -0.891599 -1.105111 24 6 0 3.945450 -0.568351 0.497394 25 6 0 -2.664486 3.753306 -0.371640 26 6 0 5.125041 -0.624107 1.248504 27 6 0 4.006337 -0.107646 -0.821909 28 6 0 6.332222 -0.226252 0.702636 29 6 0 5.208923 0.291840 -1.378943 30 6 0 6.379063 0.234948 -0.616924 31 6 0 7.627776 0.647576 -1.187587 32 1 0 -1.534378 -2.011823 1.025358 33 1 0 -0.367381 1.031270 1.152900 34 1 0 -1.840892 0.414392 1.931320 35 1 0 -0.152133 -2.126588 -1.698657 36 1 0 -1.796693 -2.698730 -1.361636 37 1 0 -0.410300 -3.496086 -0.604005 38 1 0 -1.061902 1.216725 -1.353974 39 1 0 -2.822793 0.065059 -2.532457 40 1 0 -5.975421 -1.444184 0.967201 41 1 0 -5.223983 -0.310149 -3.104729 42 1 0 -3.501726 2.306706 2.298558 43 1 0 3.091906 -1.375215 3.193051 44 1 0 -2.689631 4.510791 -1.142054 45 1 0 5.107763 -0.987364 2.269352 46 1 0 3.094594 -0.066009 -1.404023 47 1 0 7.240207 -0.273886 1.292344 48 1 0 5.246045 0.648973 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418671 0.000000 3 F 8.739309 4.677175 0.000000 4 O 4.621132 4.258391 6.295939 0.000000 5 N 5.098842 3.609352 6.181577 2.939057 0.000000 6 N 2.557019 5.304025 8.710252 3.123682 4.800031 7 N 5.965137 4.731229 6.519587 2.783518 1.353619 8 N 7.173631 4.977725 6.380068 4.795113 2.186329 9 N 9.344852 12.814199 15.787031 9.536454 11.060778 10 C 3.868207 2.879219 5.666505 1.409208 2.480749 11 C 2.833562 3.073082 6.359758 2.392442 3.842351 12 C 3.690256 2.947925 6.374281 2.407942 1.452773 13 C 5.022897 2.366911 4.131612 2.420319 2.913768 14 C 3.907571 4.078733 6.383859 2.817904 5.030543 15 C 1.746421 4.122574 7.830927 3.028284 4.311543 16 C 5.224247 1.354168 3.585332 3.732543 3.468001 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231408 9.970691 4.402051 5.658853 19 C 6.523403 2.334337 2.343256 4.864555 4.503738 20 C 7.400928 4.104794 2.352578 4.138416 4.649509 21 C 5.974331 3.823144 6.096876 4.212999 1.339807 22 C 1.715954 5.987220 10.143490 5.145473 5.886057 23 C 7.484992 3.585755 1.342516 4.990994 4.981482 24 C 3.981276 7.611471 11.132775 5.194470 6.606827 25 C 7.101047 5.371544 6.595963 4.028462 2.091107 26 C 4.702331 8.697103 12.431399 6.561034 7.739851 27 C 4.972723 8.035822 11.077393 4.907414 6.668983 28 C 6.075435 9.970190 13.536621 7.480936 8.751660 29 C 6.288948 9.396991 12.299227 6.075914 7.816979 30 C 6.760021 10.287492 13.479574 7.274944 8.788684 31 C 8.189623 11.681943 14.744543 8.502931 10.026694 32 H 2.768347 2.316966 6.059571 3.303624 4.109154 33 H 3.302319 3.874603 7.430177 2.594442 2.073587 34 H 3.426746 2.292640 6.335071 3.354312 2.059988 35 H 4.375200 4.935857 6.941994 2.530223 5.197005 36 H 4.777785 3.898572 5.454439 3.106221 5.180179 37 H 3.805491 4.584558 7.067688 3.846048 5.941344 38 H 5.231070 4.596651 6.384621 0.976351 2.453996 39 H 6.480282 4.487372 4.492149 2.334601 3.854115 40 H 6.918777 2.572204 2.608140 5.835070 5.204713 41 H 8.358692 5.187641 2.592095 4.761303 5.444790 42 H 5.873656 3.459971 6.132760 4.887676 2.128966 43 H 2.451548 6.799514 11.102282 6.189598 6.712693 44 H 8.037829 6.371202 7.086704 4.624114 3.132391 45 H 4.431611 8.669658 12.663318 7.057685 7.992851 46 H 4.903114 7.418963 10.158633 3.976414 6.005714 47 H 6.773650 10.826353 14.527368 8.519941 9.660970 48 H 7.111388 9.874386 12.421788 6.227040 8.113354 6 7 8 9 10 6 N 0.000000 7 N 5.093224 0.000000 8 N 6.947749 2.248898 0.000000 9 N 7.609872 10.680588 12.642950 0.000000 10 C 3.224687 2.980002 4.502919 10.372248 0.000000 11 C 2.493754 4.459141 5.942721 10.045716 1.559517 12 C 3.568245 2.435994 3.608314 10.405395 1.545851 13 C 4.668198 3.413905 4.411622 11.817383 1.534907 14 C 3.027302 5.387659 7.030844 10.102374 2.553246 15 C 1.294893 4.904328 6.495958 8.865636 2.559134 16 C 5.508120 4.296593 4.685405 12.907898 2.568487 17 C 5.501995 3.690983 4.730410 12.220617 2.550360 18 C 1.380568 6.006312 7.749499 6.860023 4.441392 19 C 6.838263 5.214135 5.233276 14.207320 3.858552 20 C 6.834361 4.712681 5.270060 13.576125 3.841789 21 C 6.039750 2.196551 1.321868 12.233296 3.608786 22 C 2.310578 6.499942 7.949315 7.762345 4.818611 23 C 7.385856 5.360449 5.483185 14.486424 4.323989 24 C 2.459529 6.715424 8.589113 5.385711 5.549947 25 C 6.396170 1.319570 1.353749 11.705423 4.131707 26 C 3.743323 7.901495 9.662927 4.826437 6.836981 27 C 2.835624 6.502064 8.557007 4.827242 5.604630 28 C 4.877911 8.754183 10.581154 3.505928 7.933841 29 C 4.218917 7.509844 9.577943 3.506099 6.895697 30 C 5.071038 8.581771 10.544905 2.591169 7.962266 31 C 6.470540 9.713687 11.681308 1.157571 9.283567 32 H 3.325162 4.971259 6.098586 10.933562 2.140046 33 H 2.951551 2.743595 4.155601 9.429225 2.160037 34 H 4.047391 3.307180 3.916462 11.086035 2.190178 35 H 2.800501 5.296379 7.178637 9.321604 2.831432 36 H 4.063907 5.512411 6.991760 11.066400 2.771023 37 H 3.260279 6.391635 7.987795 10.147497 3.500365 38 H 3.788409 1.936389 4.070607 9.705276 1.941836 39 H 5.285124 3.541977 4.966296 11.529361 2.717361 40 H 7.564625 6.049103 5.785887 15.040516 4.718576 41 H 7.581908 5.288374 5.856382 13.996049 4.713669 42 H 6.386394 3.225862 2.150125 12.831975 4.018083 43 H 3.353033 7.361692 8.692863 7.728325 5.838062 44 H 7.104432 2.100427 2.150101 11.873758 4.966244 45 H 4.102471 8.320252 9.925760 5.627656 7.129298 46 H 2.456167 5.747401 7.888974 5.644797 4.820542 47 H 5.842585 9.707913 11.458341 3.488538 8.913252 48 H 4.847533 7.635401 9.765490 3.488565 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905343 3.075125 0.000000 15 C 1.508258 2.909469 3.877588 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818628 4.482320 17 C 3.573394 3.637198 1.393821 3.638608 4.925891 18 C 3.677313 4.447562 5.913083 4.281663 2.220235 19 C 4.428746 4.394622 2.447023 4.838473 5.817756 20 C 4.743180 4.798098 2.435651 4.690803 6.173748 21 C 4.908792 2.534343 3.634394 6.131000 5.437121 22 C 3.915862 4.591323 6.199824 4.752886 2.436931 23 C 5.063106 5.076353 2.789101 5.180182 6.522415 24 C 4.944725 5.565216 7.049316 5.337727 3.586703 25 C 5.647758 3.482865 4.230554 6.577855 6.158297 26 C 6.169474 6.707387 8.342677 6.602200 4.727622 27 C 5.224438 5.801335 7.058297 5.391870 4.123073 28 C 7.360377 7.830164 9.444395 7.679119 5.974442 29 C 6.585159 7.066732 8.326634 6.662299 5.506886 30 C 7.541997 7.990025 9.440535 7.708085 6.303167 31 C 8.921022 9.314725 10.743311 9.019264 7.718508 32 H 1.092440 2.818185 2.632077 2.149123 2.107984 33 H 2.800633 1.090878 3.464901 4.150947 2.584249 34 H 2.763594 1.088427 2.829351 4.234779 3.124244 35 H 2.166123 4.184947 3.545935 1.089664 2.747351 36 H 2.173305 4.243531 2.706228 1.091575 3.444015 37 H 2.164022 4.701772 4.015477 1.092057 2.717027 38 H 3.226267 2.421530 2.732425 3.781759 3.762078 39 H 3.769769 3.874669 2.128795 3.657332 4.961780 40 H 5.135175 5.076602 3.422168 5.610718 6.452115 41 H 5.629612 5.706795 3.420859 5.400941 7.035442 42 H 5.100000 2.872166 3.948697 6.410260 5.617558 43 H 4.949695 5.471053 7.202032 5.791725 3.495944 44 H 6.495762 4.466434 5.026129 7.293368 6.997888 45 H 6.352795 6.890058 8.610563 6.900590 4.854689 46 H 4.573728 5.193812 6.211191 4.641306 3.716936 47 H 8.298166 8.735736 10.428536 8.649579 6.869482 48 H 7.048106 7.490985 8.572889 6.996061 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635552 6.828703 0.000000 19 C 1.381782 2.781440 7.992513 0.000000 20 C 2.750847 1.389691 8.159564 2.421534 0.000000 21 C 3.770499 4.311544 6.817417 4.527867 4.993278 22 C 6.655327 7.304533 1.365201 8.002904 8.564825 23 C 2.360044 2.382020 8.644632 1.383888 1.382866 24 C 7.911171 7.809526 1.474491 9.261420 9.175903 25 C 4.891843 4.334066 7.260557 5.559510 5.060119 26 C 9.121532 9.165379 2.508652 10.484654 10.527529 27 C 8.106982 7.588369 2.483274 9.410389 8.960075 28 C 10.315371 10.158969 3.777489 11.672016 11.535141 29 C 9.426491 8.755960 3.761399 10.713392 10.118185 30 C 10.455562 9.979238 4.268880 11.779448 11.353135 31 C 11.805019 11.200660 5.702460 13.114973 12.565595 32 H 2.729759 3.852401 4.308330 3.955259 4.813371 33 H 4.129991 4.489636 3.627344 5.458384 5.741182 34 H 2.885652 4.120922 4.780971 4.156792 5.109406 35 H 4.551888 3.852901 4.097884 5.573234 5.002582 36 H 3.361461 3.016058 5.347723 4.144453 3.856204 37 H 4.532270 4.639136 4.297079 5.493844 5.581726 38 H 4.018286 2.897634 4.945039 5.073152 4.216857 39 H 3.347142 1.082491 6.631346 3.863882 2.145305 40 H 2.150119 3.863748 8.637183 1.082366 3.407048 41 H 3.833834 2.163779 8.934046 3.395327 1.083100 42 H 3.711031 4.810447 7.082765 4.396752 5.373068 43 H 7.575008 8.343799 2.209195 8.910966 9.590541 44 H 5.775742 4.881623 7.971053 6.339206 5.513364 45 H 9.244688 9.555650 2.738129 10.608547 10.890622 46 H 7.344162 6.628494 2.670668 8.604218 7.989983 47 H 11.246508 11.188678 4.651204 12.611141 12.563061 48 H 9.763953 8.836333 4.628264 10.997760 10.167118 21 22 23 24 25 21 C 0.000000 22 C 6.880896 0.000000 23 C 5.064739 8.843793 0.000000 24 C 7.802390 2.535992 9.801300 0.000000 25 C 2.091251 7.685083 5.607179 7.945011 0.000000 26 C 8.860883 3.022857 11.099307 1.399540 9.080933 27 C 7.936875 3.768112 9.760547 1.398756 7.720723 28 C 9.888878 4.404177 12.203763 2.419884 9.896045 29 C 9.067303 4.948841 10.994783 2.420110 8.659502 30 C 9.985141 5.207663 12.159760 2.794542 9.706945 31 C 11.210741 6.617582 13.435043 4.228140 10.781558 32 H 4.949317 4.215003 4.827124 5.691298 6.038664 33 H 3.193510 3.840129 6.118095 4.646395 3.874324 34 H 2.645575 4.612664 5.095271 6.041827 4.138875 35 H 6.409965 4.863151 5.732585 4.903155 6.530394 36 H 6.161548 5.777404 4.325797 6.400524 6.584977 37 H 7.010134 4.625224 5.933971 5.362581 7.595329 38 H 3.695419 5.686323 5.117750 5.629178 3.157134 39 H 4.696096 7.296680 3.367186 7.442467 4.277541 40 H 5.036455 8.496869 2.160049 9.970531 6.306243 41 H 5.777058 9.441126 2.140363 9.854972 5.525620 42 H 1.080579 6.939747 5.169956 8.183556 3.150172 43 H 7.619153 1.079313 9.814901 2.940431 8.493810 44 H 3.135821 8.508939 6.193670 8.515268 1.080719 45 H 9.031236 2.725892 11.340428 2.160180 9.479274 46 H 7.315896 4.032306 8.856778 2.142823 6.987129 47 H 10.751172 5.063625 13.193136 3.402070 10.820816 48 H 9.376496 5.889391 11.147943 3.402579 8.736938 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143110 8.073154 7.520613 8.388541 33 H 5.737257 4.932181 6.831456 6.168643 7.020037 34 H 7.075941 6.484048 8.289746 7.789271 8.607752 35 H 6.228305 4.705070 7.171077 5.889986 7.028764 36 H 7.682922 6.378101 8.743776 7.617247 8.718030 37 H 6.505387 5.570968 7.606625 6.820893 7.747015 38 H 6.959873 5.265368 7.809284 6.338713 7.541558 39 H 8.828289 7.042216 9.714164 8.117295 9.400653 40 H 11.134268 10.228526 12.370587 11.558880 12.568302 41 H 11.231719 9.510577 12.167537 10.591801 11.879267 42 H 9.171336 8.481593 10.279562 9.667425 10.508198 43 H 2.911883 4.308459 4.245224 5.306972 5.283364 44 H 9.651480 8.140543 10.355496 8.957836 10.039911 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339523 3.261681 0.000000 34 H 9.971842 2.607917 1.776995 0.000000 35 H 8.275517 3.056800 4.260255 4.741857 0.000000 36 H 10.002434 2.497677 4.720034 4.531781 1.773557 37 H 9.062074 2.474148 4.856491 4.875069 1.772128 38 H 8.709887 4.038313 2.607905 3.470406 3.481986 39 H 10.552838 4.316422 4.532600 4.583826 3.554006 40 H 13.930741 4.477551 6.132901 4.634454 6.440741 41 H 13.029213 5.793660 6.596468 6.109996 5.567778 42 H 11.780142 4.913368 3.572588 2.544423 6.844822 43 H 6.622370 5.148463 4.681886 5.396958 5.917530 44 H 11.017051 6.969704 4.771449 5.191000 7.127657 45 H 4.579730 6.834842 5.941259 7.096688 6.686511 46 H 4.594104 5.578124 4.441525 5.976145 3.856687 47 H 2.673828 8.949025 7.719992 9.129533 8.186897 48 H 2.673286 8.049717 6.655157 8.309863 6.110498 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983813 4.816391 0.000000 39 H 3.172102 4.713894 2.411616 0.000000 40 H 4.945617 6.135923 6.050699 4.946158 0.000000 41 H 4.526589 6.290894 4.766488 2.496796 4.293170 42 H 6.431061 7.187084 4.525681 5.368858 4.686241 43 H 6.811407 5.584011 6.681895 8.357003 9.336787 44 H 7.267926 8.342357 3.680391 4.659988 7.120892 45 H 7.986511 6.708121 7.486740 9.330524 11.168762 46 H 5.554971 4.968877 4.350215 6.025446 9.475613 47 H 9.725690 8.515221 8.840246 10.770699 13.271328 48 H 7.866942 7.239273 6.419505 8.090996 11.901738 41 42 43 44 45 41 H 0.000000 42 H 6.245767 0.000000 43 H 10.485724 7.604778 0.000000 44 H 5.789343 4.165970 9.320106 0.000000 45 H 11.665519 9.218192 2.251072 10.132461 0.000000 46 H 8.494158 7.927819 4.779866 7.380581 4.288990 47 H 13.217095 11.093289 4.694040 11.288097 2.451717 48 H 10.537353 10.067919 6.327533 8.914877 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745638 0.0626620 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716418626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000693 -0.000003627 -0.000002937 2 9 0.000000438 -0.000002494 -0.000000632 3 9 -0.000000436 0.000001673 0.000000503 4 8 -0.000000420 0.000001692 0.000000543 5 7 -0.000000152 -0.000001191 0.000003650 6 7 0.000000630 -0.000000130 -0.000001820 7 7 -0.000000216 0.000000017 0.000004309 8 7 0.000000301 -0.000000723 0.000006235 9 7 -0.000000570 0.000002558 -0.000000783 10 6 0.000000030 0.000000175 0.000000386 11 6 0.000000013 -0.000000248 -0.000001643 12 6 0.000000154 -0.000001095 0.000001472 13 6 -0.000000437 0.000000532 -0.000000112 14 6 -0.000000075 0.000000971 -0.000003362 15 6 -0.000000010 -0.000001430 -0.000001345 16 6 0.000000031 -0.000000907 0.000000191 17 6 -0.000000310 0.000002316 0.000000981 18 6 -0.000000027 -0.000001558 -0.000002009 19 6 0.000000441 -0.000000422 0.000000263 20 6 -0.000000686 0.000002686 0.000000815 21 6 0.000000849 -0.000002487 0.000004554 22 6 0.000000828 -0.000003120 -0.000002128 23 6 -0.000000163 0.000001395 0.000000128 24 6 0.000000270 -0.000000550 -0.000001732 25 6 -0.000000582 0.000000595 0.000006114 26 6 0.000000473 -0.000001618 -0.000002095 27 6 -0.000000306 0.000001287 -0.000001225 28 6 0.000000075 -0.000000936 -0.000001421 29 6 -0.000000552 0.000002017 -0.000000880 30 6 -0.000000263 0.000001086 -0.000001406 31 6 -0.000000006 0.000001874 -0.000001154 32 1 0.000000424 -0.000001440 -0.000002281 33 1 0.000000232 -0.000001618 0.000001698 34 1 0.000000499 -0.000002879 0.000001116 35 1 -0.000000373 0.000002355 -0.000002741 36 1 -0.000000227 0.000001828 -0.000003087 37 1 -0.000000102 0.000000813 -0.000004550 38 1 -0.000000293 0.000001840 0.000002123 39 1 -0.000000614 0.000003325 0.000001031 40 1 0.000000250 -0.000001565 -0.000000292 41 1 -0.000000873 0.000004078 0.000001057 42 1 0.000000485 -0.000003187 0.000004267 43 1 0.000000908 -0.000004286 -0.000002689 44 1 -0.000000409 0.000001477 0.000006963 45 1 0.000000628 -0.000002996 -0.000002660 46 1 -0.000000314 0.000001987 -0.000000765 47 1 0.000000412 -0.000001553 -0.000002208 48 1 -0.000000649 0.000003482 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006963 RMS 0.000001931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000128 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= -8.19D-12 DEPred=-1.84D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00276 0.00330 0.00382 0.00569 Eigenvalues --- 0.00693 0.01018 0.01294 0.01532 0.01589 Eigenvalues --- 0.01847 0.01872 0.01998 0.02115 0.02126 Eigenvalues --- 0.02173 0.02180 0.02198 0.02213 0.02221 Eigenvalues --- 0.02231 0.02237 0.02251 0.02256 0.02270 Eigenvalues --- 0.02284 0.02304 0.02314 0.02336 0.02513 Eigenvalues --- 0.02532 0.02821 0.02967 0.03910 0.04542 Eigenvalues --- 0.04955 0.05028 0.05494 0.05576 0.05681 Eigenvalues --- 0.05685 0.05899 0.06720 0.06800 0.07214 Eigenvalues --- 0.07767 0.08273 0.08511 0.09404 0.12439 Eigenvalues --- 0.14615 0.14925 0.15625 0.15970 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16020 0.16084 0.16109 0.16638 0.17325 Eigenvalues --- 0.18153 0.19180 0.20538 0.21967 0.22341 Eigenvalues --- 0.22745 0.23065 0.23402 0.23859 0.24110 Eigenvalues --- 0.24255 0.24655 0.24857 0.24872 0.25005 Eigenvalues --- 0.25076 0.25817 0.26135 0.26697 0.27528 Eigenvalues --- 0.28500 0.29129 0.29557 0.30900 0.31948 Eigenvalues --- 0.32074 0.32556 0.34064 0.34571 0.34706 Eigenvalues --- 0.34790 0.34828 0.35005 0.35113 0.35316 Eigenvalues --- 0.35515 0.35523 0.35550 0.35630 0.35697 Eigenvalues --- 0.35748 0.35749 0.35794 0.36041 0.36207 Eigenvalues --- 0.36521 0.40594 0.42282 0.42600 0.42853 Eigenvalues --- 0.43406 0.44472 0.45595 0.46065 0.46663 Eigenvalues --- 0.47027 0.47142 0.47707 0.47936 0.48132 Eigenvalues --- 0.48733 0.49499 0.49698 0.51217 0.52358 Eigenvalues --- 0.53017 0.54575 0.55392 0.56576 0.61583 Eigenvalues --- 0.64503 0.66400 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.10405397D-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= 1.20251749D-03 Quartic linear search produced a step of -0.33889. Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89866 A25 1.94261 0.00000 -0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.566761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750013 -1.737033 2.564751 2 9 0 -3.544788 -1.107341 1.738459 3 9 0 -7.011327 -1.099634 -1.401446 4 8 0 -0.866033 0.263499 -1.274673 5 7 0 -2.120274 2.042333 0.700343 6 7 0 1.542530 -1.025597 0.240075 7 7 0 -1.828661 2.733639 -0.426308 8 7 0 -3.467649 3.764049 0.718032 9 7 0 8.636040 0.981125 -1.648138 10 6 0 -1.556165 -0.220549 -0.145388 11 6 0 -0.890700 -1.571297 0.260481 12 6 0 -1.423964 0.804114 1.004501 13 6 0 -3.034898 -0.459603 -0.480260 14 6 0 -0.808300 -2.532552 -0.929230 15 6 0 0.475836 -1.395599 0.874120 16 6 0 -3.959174 -0.888781 0.467914 17 6 0 -3.520951 -0.258244 -1.770974 18 6 0 2.648818 -0.981795 1.064801 19 6 0 -5.295035 -1.111712 0.193873 20 6 0 -4.854952 -0.468486 -2.098815 21 6 0 -3.099421 2.671282 1.364255 22 6 0 2.405629 -1.334641 2.361001 23 6 0 -5.718563 -0.891584 -1.105093 24 6 0 3.945445 -0.568354 0.497395 25 6 0 -2.664467 3.753299 -0.371655 26 6 0 5.125035 -0.624110 1.248508 27 6 0 4.006331 -0.107638 -0.821905 28 6 0 6.332214 -0.226241 0.702646 29 6 0 5.208916 0.291861 -1.378931 30 6 0 6.379055 0.234971 -0.616910 31 6 0 7.627767 0.647614 -1.187565 32 1 0 -1.534383 -2.011832 1.025351 33 1 0 -0.367362 1.031258 1.152873 34 1 0 -1.840867 0.414389 1.931312 35 1 0 -0.152145 -2.126603 -1.698667 36 1 0 -1.796702 -2.698747 -1.361638 37 1 0 -0.410306 -3.496100 -0.604012 38 1 0 -1.061899 1.216707 -1.353991 39 1 0 -2.822802 0.065041 -2.532460 40 1 0 -5.975423 -1.444154 0.967224 41 1 0 -5.223999 -0.310152 -3.104718 42 1 0 -3.501687 2.306718 2.298560 43 1 0 3.091900 -1.375231 3.193047 44 1 0 -2.689615 4.510779 -1.142074 45 1 0 5.107756 -0.987375 2.269352 46 1 0 3.094589 -0.066001 -1.404020 47 1 0 7.240198 -0.273873 1.292356 48 1 0 5.246038 0.649003 -2.401578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418663 0.000000 3 F 8.739302 4.677175 0.000000 4 O 4.621137 4.258391 6.295939 0.000000 5 N 5.098841 3.609345 6.181575 2.939058 0.000000 6 N 2.557018 5.304021 8.710255 3.123684 4.800019 7 N 5.965140 4.731220 6.519579 2.783517 1.353619 8 N 7.173629 4.977717 6.380066 4.795115 2.186329 9 N 9.344851 12.814183 15.787036 9.536448 11.060733 10 C 3.868208 2.879219 5.666505 1.409209 2.480749 11 C 2.833561 3.073086 6.359760 2.392442 3.842350 12 C 3.690255 2.947923 6.374282 2.407942 1.452772 13 C 5.022895 2.366911 4.131611 2.420319 2.913768 14 C 3.907569 4.078744 6.383870 2.817901 5.030543 15 C 1.746420 4.122571 7.830927 3.028288 4.311539 16 C 5.224242 1.354168 3.585332 3.732543 3.467997 17 C 6.263104 3.610770 3.609324 2.750839 3.655401 18 C 2.534896 6.231399 9.970691 4.402053 5.658836 19 C 6.523396 2.334337 2.343256 4.864554 4.503734 20 C 7.400925 4.104794 2.352578 4.138416 4.649512 21 C 5.974326 3.823137 6.096878 4.213001 1.339807 22 C 1.715954 5.987210 10.143486 5.145478 5.886046 23 C 7.484986 3.585755 1.342516 4.990994 4.981481 24 C 3.981275 7.611460 11.132776 5.194470 6.606801 25 C 7.101049 5.371533 6.595955 4.028462 2.091107 26 C 4.702330 8.697091 12.431398 6.561035 7.739826 27 C 4.972723 8.035812 11.077397 4.907410 6.668951 28 C 6.075434 9.970176 13.536621 7.480936 8.751628 29 C 6.288947 9.396979 12.299232 6.075910 7.816941 30 C 6.760020 10.287479 13.479577 7.274941 8.788647 31 C 8.189622 11.681929 14.744548 8.502927 10.026652 32 H 2.768345 2.316971 6.059569 3.303624 4.109155 33 H 3.302327 3.874604 7.430176 2.594437 2.073585 34 H 3.426736 2.292641 6.335077 3.354312 2.059989 35 H 4.375202 4.935864 6.942001 2.530216 5.197000 36 H 4.777781 3.898587 5.454453 3.106221 5.180184 37 H 3.805485 4.584574 7.067704 3.846044 5.941344 38 H 5.231075 4.596650 6.384621 0.976351 2.453998 39 H 6.480281 4.487371 4.492150 2.334600 3.854121 40 H 6.918769 2.572204 2.608139 5.835070 5.204709 41 H 8.358690 5.187642 2.592095 4.761303 5.444794 42 H 5.873648 3.459967 6.132769 4.887680 2.128966 43 H 2.451548 6.799501 11.102275 6.189603 6.712680 44 H 8.037833 6.371191 7.086692 4.624114 3.132391 45 H 4.431610 8.669645 12.663315 7.057687 7.992831 46 H 4.903114 7.418955 10.158639 3.976409 6.005682 47 H 6.773649 10.826338 14.527368 8.519940 9.660939 48 H 7.111387 9.874374 12.421795 6.227033 8.113312 6 7 8 9 10 6 N 0.000000 7 N 5.093216 0.000000 8 N 6.947737 2.248898 0.000000 9 N 7.609873 10.680549 12.642892 0.000000 10 C 3.224684 2.979999 4.502920 10.372237 0.000000 11 C 2.493754 4.459139 5.942721 10.045718 1.559517 12 C 3.568231 2.435993 3.608314 10.405359 1.545851 13 C 4.668199 3.413900 4.411622 11.817378 1.534907 14 C 3.027307 5.387656 7.030846 10.102391 2.553247 15 C 1.294894 4.904327 6.495953 8.865637 2.559134 16 C 5.508119 4.296585 4.685400 12.907890 2.568487 17 C 5.501998 3.690980 4.730415 12.220619 2.550360 18 C 1.380567 6.006303 7.749481 6.860023 4.441388 19 C 6.838263 5.214125 5.233271 14.207315 3.858552 20 C 6.834365 4.712677 5.270065 13.576131 3.841790 21 C 6.039735 2.196551 1.321868 12.233240 3.608787 22 C 2.310579 6.499939 7.949301 7.762344 4.818609 23 C 7.385858 5.360441 5.483185 14.486426 4.323989 24 C 2.459530 6.715406 8.589084 5.385711 5.549941 25 C 6.396161 1.319570 1.353749 11.705374 4.131706 26 C 3.743323 7.901478 9.662896 4.826437 6.836975 27 C 2.835625 6.502037 8.556971 4.827242 5.604622 28 C 4.877911 8.754159 10.581114 3.505928 7.933833 29 C 4.218918 7.509810 9.577898 3.506100 6.895688 30 C 5.071038 8.581740 10.544859 2.591169 7.962257 31 C 6.470541 9.713651 11.681255 1.157571 9.283557 32 H 3.325163 4.971258 6.098587 10.933564 2.140047 33 H 2.951532 2.743594 4.155600 9.429179 2.160035 34 H 4.047371 3.307180 3.916464 11.085992 2.190179 35 H 2.800510 5.296371 7.178633 9.321626 2.831428 36 H 4.063913 5.512411 6.991768 11.066420 2.771027 37 H 3.260281 6.391631 7.987797 10.147517 3.500366 38 H 3.788406 1.936388 4.070610 9.705258 1.941836 39 H 5.285126 3.541978 4.966305 11.529366 2.717360 40 H 7.564625 6.049093 5.785880 15.040510 4.718576 41 H 7.581914 5.288371 5.856389 13.996060 4.713669 42 H 6.386377 3.225862 2.150125 12.831915 4.018086 43 H 3.353033 7.361688 8.692847 7.728323 5.838059 44 H 7.104425 2.100427 2.150102 11.873711 4.966242 45 H 4.102470 8.320240 9.925734 5.627656 7.129293 46 H 2.456168 5.747372 7.888939 5.644798 4.820534 47 H 5.842586 9.707890 11.458301 3.488539 8.913245 48 H 4.847534 7.635362 9.765440 3.488565 7.219174 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529151 0.000000 14 C 1.531736 3.905342 3.075131 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150300 3.095337 1.391945 3.818639 4.482319 17 C 3.573393 3.637199 1.393821 3.638611 4.925891 18 C 3.677313 4.447545 5.913081 4.281667 2.220235 19 C 4.428749 4.394622 2.447022 4.838485 5.817755 20 C 4.743180 4.798099 2.435651 4.690809 6.173749 21 C 4.908792 2.534343 3.634396 6.131003 5.437114 22 C 3.915862 4.591312 6.199822 4.752888 2.436931 23 C 5.063108 5.076353 2.789100 5.180192 6.522415 24 C 4.944726 5.565193 7.049314 5.337736 3.586703 25 C 5.647757 3.482864 4.230551 6.577854 6.158296 26 C 6.169475 6.707364 8.342674 6.602208 4.727622 27 C 5.224440 5.801306 7.058294 5.391883 4.123074 28 C 7.360379 7.830137 9.444391 7.679130 5.974443 29 C 6.585161 7.066699 8.326631 6.662314 5.506887 30 C 7.541999 7.989993 9.440531 7.708099 6.303167 31 C 8.921025 9.314691 10.743306 9.019280 7.718509 32 H 1.092440 2.818187 2.632076 2.149123 2.107983 33 H 2.800632 1.090878 3.464901 4.150942 2.584245 34 H 2.763592 1.088427 2.829355 4.234779 3.124231 35 H 2.166123 4.184942 3.545937 1.089664 2.747355 36 H 2.173305 4.243534 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015484 1.092057 2.717025 38 H 3.226266 2.421529 2.732426 3.781757 3.762080 39 H 3.769766 3.874670 2.128794 3.657329 4.961781 40 H 5.135178 5.076602 3.422168 5.610731 6.452114 41 H 5.629612 5.706797 3.420859 5.400946 7.035444 42 H 5.100002 2.872167 3.948704 6.410265 5.617550 43 H 4.949695 5.471042 7.202028 5.791728 3.495944 44 H 6.495761 4.466433 5.026124 7.293365 6.997887 45 H 6.352794 6.890039 8.610559 6.900595 4.854688 46 H 4.573730 5.193784 6.211189 4.641319 3.716937 47 H 8.298167 8.735709 10.428531 8.649589 6.869482 48 H 7.048109 7.490951 8.572886 6.996079 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635547 6.828704 0.000000 19 C 1.381782 2.781440 7.992508 0.000000 20 C 2.750847 1.389691 8.159566 2.421535 0.000000 21 C 3.770497 4.311550 6.817396 4.527865 4.993284 22 C 6.655320 7.304533 1.365201 8.002897 8.564824 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911165 7.809528 1.474491 9.261416 9.175906 25 C 4.891834 4.334066 7.260545 5.559500 5.060116 26 C 9.121525 9.165380 2.508652 10.484648 10.527531 27 C 8.106978 7.588372 2.483274 9.410387 8.960081 28 C 10.315364 10.158970 3.777489 11.672010 11.535144 29 C 9.426485 8.755963 3.761400 10.713389 10.118191 30 C 10.455555 9.979240 4.268880 11.779443 11.353140 31 C 11.805012 11.200662 5.702460 13.114968 12.565600 32 H 2.729761 3.852397 4.308329 3.955259 4.813368 33 H 4.129991 4.489634 3.627325 5.458384 5.741181 34 H 2.885656 4.120927 4.780945 4.156796 5.109413 35 H 4.551894 3.852901 4.097894 5.573242 5.002585 36 H 3.361476 3.016065 5.347727 4.144469 3.856213 37 H 4.532284 4.639140 4.297081 5.493860 5.581734 38 H 4.018285 2.897636 4.945036 5.073151 4.216858 39 H 3.347142 1.082491 6.631348 3.863881 2.145305 40 H 2.150119 3.863748 8.637178 1.082366 3.407048 41 H 3.833835 2.163779 8.934050 3.395327 1.083100 42 H 3.711034 4.810458 7.082739 4.396757 5.373080 43 H 7.575000 8.343798 2.209195 8.910957 9.590539 44 H 5.775732 4.881620 7.971044 6.339194 5.513358 45 H 9.244680 9.555650 2.738129 10.608540 10.890623 46 H 7.344159 6.628497 2.670668 8.604218 7.989990 47 H 11.246499 11.188680 4.651204 12.611134 12.563063 48 H 9.763948 8.836337 4.628265 10.997759 10.167126 21 22 23 24 25 21 C 0.000000 22 C 6.880879 0.000000 23 C 5.064741 8.843789 0.000000 24 C 7.802359 2.535992 9.801300 0.000000 25 C 2.091251 7.685077 5.607171 7.944990 0.000000 26 C 8.860850 3.022856 11.099306 1.399540 9.080912 27 C 7.936838 3.768112 9.760550 1.398756 7.720693 28 C 9.888837 4.404175 12.203763 2.419884 9.896016 29 C 9.067258 4.948840 10.994786 2.420109 8.659463 30 C 9.985095 5.207662 12.159761 2.794542 9.706908 31 C 11.210690 6.617581 13.435045 4.228140 10.781514 32 H 4.949319 4.215002 4.827123 5.691298 6.038663 33 H 3.193509 3.840122 6.118095 4.646366 3.874323 34 H 2.645577 4.612642 5.095277 6.041796 4.138876 35 H 6.409962 4.863159 5.732591 4.903169 6.530387 36 H 6.161556 5.777405 4.325811 6.400534 6.584981 37 H 7.010136 4.625223 5.933985 5.362588 7.595328 38 H 3.695422 5.686325 5.117750 5.629170 3.157135 39 H 4.696104 7.296681 3.367186 7.442471 4.277545 40 H 5.036451 8.496861 2.160049 9.970526 6.306231 41 H 5.777066 9.441127 2.140363 9.854978 5.525619 42 H 1.080579 6.939725 5.169964 8.183521 3.150172 43 H 7.619134 1.079313 9.814896 2.940430 8.493802 44 H 3.135821 8.508936 6.193660 8.515250 1.080719 45 H 9.031208 2.725891 11.340425 2.160180 9.479259 46 H 7.315861 4.032306 8.856782 2.142823 6.987099 47 H 10.751131 5.063624 13.193135 3.402070 10.820787 48 H 9.376448 5.889390 11.147948 3.402579 8.736894 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143111 8.073154 7.520615 8.388542 33 H 5.737230 4.932142 6.831422 6.168599 7.019996 34 H 7.075908 6.484014 8.289709 7.789233 8.607713 35 H 6.228318 4.705088 7.171094 5.890006 7.028784 36 H 7.682931 6.378115 8.743788 7.617265 8.718046 37 H 6.505394 5.570981 7.606635 6.820909 7.747030 38 H 6.959867 5.265355 7.809274 6.338697 7.541544 39 H 8.828292 7.042221 9.714169 8.117300 9.400658 40 H 11.134260 10.228523 12.370580 11.558877 12.568296 41 H 11.231725 9.510586 12.167544 10.591812 11.879276 42 H 9.171297 8.481554 10.279516 9.667378 10.508147 43 H 2.911881 4.308458 4.245222 5.306970 5.283361 44 H 9.651462 8.140515 10.355470 8.957799 10.039876 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403225 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339480 3.261686 0.000000 34 H 9.971800 2.607920 1.776995 0.000000 35 H 8.275538 3.056800 4.260245 4.741852 0.000000 36 H 10.002452 2.497675 4.720034 4.531786 1.773557 37 H 9.062092 2.474151 4.856486 4.875068 1.772128 38 H 8.709871 4.038313 2.607899 3.470406 3.481978 39 H 10.552843 4.316416 4.532597 4.583830 3.554000 40 H 13.930735 4.477553 6.132901 4.634459 6.440751 41 H 13.029224 5.793657 6.596467 6.110003 5.567780 42 H 11.780086 4.913372 3.572589 2.544427 6.844822 43 H 6.622367 5.148461 4.681879 5.396934 5.917538 44 H 11.017009 6.969703 4.771447 5.191001 7.127650 45 H 4.579730 6.834841 5.941239 7.096659 6.686522 46 H 4.594105 5.578125 4.441485 5.976114 3.856706 47 H 2.673828 8.949025 7.719961 9.129496 8.186914 48 H 2.673286 8.049720 6.655111 8.309825 6.110520 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983814 4.816387 0.000000 39 H 3.172101 4.713891 2.411619 0.000000 40 H 4.945635 6.135943 6.050698 4.946158 0.000000 41 H 4.526597 6.290901 4.766490 2.496798 4.293170 42 H 6.431073 7.187090 4.525684 5.368869 4.686243 43 H 6.811408 5.584011 6.681896 8.357003 9.336776 44 H 7.267928 8.342354 3.680392 4.659990 7.120878 45 H 7.986515 6.708123 7.486737 9.330526 11.168753 46 H 5.554987 4.968891 4.350199 6.025451 9.475612 47 H 9.725701 8.515231 8.840237 10.770703 13.271319 48 H 7.866962 7.239292 6.419485 8.091002 11.901736 41 42 43 44 45 41 H 0.000000 42 H 6.245781 0.000000 43 H 10.485724 7.604752 0.000000 44 H 5.789339 4.165970 9.320102 0.000000 45 H 11.665523 9.218157 2.251070 10.132449 0.000000 46 H 8.494168 7.927784 4.779865 7.380552 4.288990 47 H 13.217102 11.093241 4.694038 11.288071 2.451717 48 H 10.537365 10.067870 6.327531 8.914834 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745641 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7725274498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2169 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3245 520. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000723 -0.000003628 -0.000002463 2 9 0.000000557 -0.000002549 -0.000000378 3 9 -0.000000303 0.000001680 0.000000489 4 8 -0.000000434 0.000001629 0.000000620 5 7 -0.000000448 -0.000001301 0.000003504 6 7 0.000000059 -0.000000209 -0.000001639 7 7 -0.000000051 0.000000674 0.000004061 8 7 0.000000157 -0.000001387 0.000006219 9 7 -0.000000468 0.000002472 -0.000000858 10 6 0.000000113 0.000000138 0.000000151 11 6 0.000000139 -0.000000438 -0.000001784 12 6 0.000000605 -0.000001437 0.000001585 13 6 -0.000000039 0.000000500 0.000000359 14 6 -0.000000131 0.000001215 -0.000003121 15 6 0.000000347 -0.000001152 -0.000001976 16 6 0.000000111 -0.000000826 -0.000000083 17 6 -0.000000512 0.000002356 0.000000649 18 6 0.000000231 -0.000001467 -0.000002071 19 6 0.000000022 -0.000000473 -0.000000048 20 6 -0.000000571 0.000002693 0.000000801 21 6 0.000000383 -0.000001672 0.000004928 22 6 0.000000665 -0.000003131 -0.000002238 23 6 -0.000000242 0.000001294 0.000000451 24 6 0.000000193 -0.000000560 -0.000001715 25 6 -0.000000230 0.000000452 0.000006056 26 6 0.000000402 -0.000001552 -0.000002133 27 6 -0.000000218 0.000001249 -0.000001105 28 6 0.000000183 -0.000000744 -0.000001977 29 6 -0.000000255 0.000002014 -0.000000791 30 6 -0.000000164 0.000001003 -0.000001289 31 6 -0.000000438 0.000001859 -0.000000944 32 1 0.000000292 -0.000001506 -0.000002260 33 1 0.000000294 -0.000001640 0.000001801 34 1 0.000000356 -0.000002760 0.000001103 35 1 -0.000000352 0.000002280 -0.000002716 36 1 -0.000000278 0.000001837 -0.000003144 37 1 -0.000000103 0.000000774 -0.000004585 38 1 -0.000000388 0.000001843 0.000002111 39 1 -0.000000656 0.000003390 0.000000982 40 1 0.000000320 -0.000001567 -0.000000288 41 1 -0.000000819 0.000004083 0.000001094 42 1 0.000000510 -0.000003330 0.000004141 43 1 0.000000923 -0.000004346 -0.000002599 44 1 -0.000000425 0.000001427 0.000007064 45 1 0.000000635 -0.000003009 -0.000002573 46 1 -0.000000384 0.000001980 -0.000000800 47 1 0.000000346 -0.000001577 -0.000002197 48 1 -0.000000656 0.000003415 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007064 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000053 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= -3.23D-11 DEPred=-2.57D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00228 0.00294 0.00356 0.00543 Eigenvalues --- 0.00710 0.01018 0.01316 0.01528 0.01589 Eigenvalues --- 0.01844 0.01873 0.01993 0.02113 0.02123 Eigenvalues --- 0.02173 0.02180 0.02198 0.02214 0.02221 Eigenvalues --- 0.02231 0.02237 0.02248 0.02258 0.02270 Eigenvalues --- 0.02283 0.02305 0.02315 0.02336 0.02516 Eigenvalues --- 0.02534 0.02767 0.02968 0.03910 0.04527 Eigenvalues --- 0.04951 0.05084 0.05504 0.05590 0.05685 Eigenvalues --- 0.05708 0.05899 0.06728 0.06863 0.07213 Eigenvalues --- 0.07793 0.08263 0.08565 0.09396 0.12699 Eigenvalues --- 0.14870 0.15180 0.15676 0.15971 0.15995 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16033 0.16088 0.16109 0.16638 0.17360 Eigenvalues --- 0.18178 0.19168 0.20727 0.21966 0.22352 Eigenvalues --- 0.22753 0.23204 0.23437 0.24001 0.24198 Eigenvalues --- 0.24254 0.24672 0.24841 0.24867 0.25012 Eigenvalues --- 0.25095 0.25813 0.26127 0.26732 0.27530 Eigenvalues --- 0.28573 0.29307 0.29565 0.31104 0.31955 Eigenvalues --- 0.32290 0.32608 0.34121 0.34572 0.34705 Eigenvalues --- 0.34792 0.34824 0.35029 0.35170 0.35452 Eigenvalues --- 0.35516 0.35546 0.35596 0.35631 0.35707 Eigenvalues --- 0.35752 0.35774 0.35797 0.36054 0.36229 Eigenvalues --- 0.36515 0.40625 0.42371 0.42849 0.42947 Eigenvalues --- 0.43445 0.44477 0.45516 0.46132 0.46715 Eigenvalues --- 0.47017 0.47144 0.47704 0.48040 0.48146 Eigenvalues --- 0.48739 0.49744 0.49793 0.51310 0.52711 Eigenvalues --- 0.53174 0.54603 0.55514 0.56591 0.61664 Eigenvalues --- 0.64410 0.66345 1.30164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.27018918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89605 0.10395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.880735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737047 2.564741 2 9 0 -3.544780 -1.107369 1.738454 3 9 0 -7.011335 -1.099643 -1.401435 4 8 0 -0.866042 0.263501 -1.274681 5 7 0 -2.120275 2.042332 0.700341 6 7 0 1.542527 -1.025590 0.240072 7 7 0 -1.828667 2.733634 -0.426314 8 7 0 -3.467617 3.764073 0.718056 9 7 0 8.636044 0.981115 -1.648133 10 6 0 -1.556168 -0.220550 -0.145395 11 6 0 -0.890701 -1.571298 0.260469 12 6 0 -1.423968 0.804110 1.004496 13 6 0 -3.034903 -0.459607 -0.480262 14 6 0 -0.808297 -2.532548 -0.929246 15 6 0 0.475834 -1.395600 0.874111 16 6 0 -3.959172 -0.888797 0.467912 17 6 0 -3.520963 -0.258236 -1.770972 18 6 0 2.648815 -0.981792 1.064799 19 6 0 -5.295034 -1.111731 0.193876 20 6 0 -4.854965 -0.468480 -2.098808 21 6 0 -3.099396 2.671300 1.364272 22 6 0 2.405624 -1.334650 2.360996 23 6 0 -5.718569 -0.891591 -1.105087 24 6 0 3.945442 -0.568349 0.497397 25 6 0 -2.664454 3.753309 -0.371646 26 6 0 5.125024 -0.624066 1.248526 27 6 0 4.006339 -0.107673 -0.821916 28 6 0 6.332205 -0.226200 0.702665 29 6 0 5.208925 0.291822 -1.378942 30 6 0 6.379056 0.234970 -0.616905 31 6 0 7.627769 0.647608 -1.187560 32 1 0 -1.534383 -2.011839 1.025336 33 1 0 -0.367367 1.031250 1.152876 34 1 0 -1.840878 0.414382 1.931304 35 1 0 -0.152132 -2.126598 -1.698675 36 1 0 -1.796696 -2.698732 -1.361664 37 1 0 -0.410312 -3.496099 -0.604030 38 1 0 -1.061909 1.216709 -1.353996 39 1 0 -2.822819 0.065058 -2.532458 40 1 0 -5.975417 -1.444183 0.967226 41 1 0 -5.224018 -0.310137 -3.104707 42 1 0 -3.501653 2.306743 2.298584 43 1 0 3.091894 -1.375249 3.193042 44 1 0 -2.689602 4.510791 -1.142064 45 1 0 5.107739 -0.987297 2.269382 46 1 0 3.094603 -0.066066 -1.404043 47 1 0 7.240183 -0.273802 1.292387 48 1 0 5.246055 0.648932 -2.401599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621144 4.258392 6.295939 0.000000 5 N 5.098845 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304011 8.710257 3.123689 4.800012 7 N 5.965146 4.731233 6.519579 2.783511 1.353620 8 N 7.173627 4.977762 6.380118 4.795123 2.186329 9 N 9.344852 12.814180 15.787048 9.536460 11.060737 10 C 3.868210 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359760 2.392442 3.842351 12 C 3.690259 2.947929 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907567 4.078737 6.383875 2.817898 5.030544 15 C 1.746421 4.122560 7.830925 3.028292 4.311538 16 C 5.224233 1.354168 3.585332 3.732543 3.468009 17 C 6.263105 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231388 9.970691 4.402061 5.658832 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974325 3.823181 6.096918 4.213009 1.339807 22 C 1.715954 5.987196 10.143482 5.145486 5.886046 23 C 7.484980 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611451 11.132780 5.194479 6.606797 25 C 7.101051 5.371563 6.595982 4.028464 2.091107 26 C 4.702330 8.697075 12.431399 6.561038 7.739803 27 C 4.972724 8.035812 11.077408 4.907429 6.668972 28 C 6.075434 9.970163 13.536624 7.480940 8.751609 29 C 6.288948 9.396980 12.299245 6.075927 7.816961 30 C 6.760021 10.287473 13.479586 7.274952 8.788647 31 C 8.189623 11.681924 14.744558 8.502938 10.026654 32 H 2.768344 2.316959 6.059563 3.303623 4.109160 33 H 3.302326 3.874602 7.430176 2.594446 2.073587 34 H 3.426745 2.292640 6.335064 3.354312 2.059989 35 H 4.375194 4.935863 6.942021 2.530220 5.197004 36 H 4.777782 3.898585 5.454459 3.106205 5.180180 37 H 3.805485 4.584556 7.067698 3.846044 5.941345 38 H 5.231082 4.596654 6.384622 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334600 3.854111 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761304 5.444789 42 H 5.873645 3.460024 6.132819 4.887689 2.128966 43 H 2.451548 6.799487 11.102270 6.189613 6.712684 44 H 8.037835 6.371218 7.086720 4.624114 3.132391 45 H 4.431610 8.669624 12.663311 7.057686 7.992792 46 H 4.903115 7.418962 10.158654 3.976437 6.005724 47 H 6.773650 10.826321 14.527369 8.519942 9.660909 48 H 7.111389 9.874381 12.421813 6.227056 8.113348 6 7 8 9 10 6 N 0.000000 7 N 5.093210 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609872 10.680559 12.642876 0.000000 10 C 3.224684 2.979996 4.502933 10.372243 0.000000 11 C 2.493755 4.459136 5.942732 10.045718 1.559517 12 C 3.568227 2.435994 3.608314 10.405365 1.545851 13 C 4.668200 3.413899 4.411653 11.817386 1.534907 14 C 3.027309 5.387650 7.030862 10.102386 2.553246 15 C 1.294894 4.904326 6.495952 8.865637 2.559134 16 C 5.508115 4.296592 4.685446 12.907893 2.568487 17 C 5.502005 3.690970 4.730441 12.220634 2.550360 18 C 1.380567 6.006302 7.749465 6.860023 4.441390 19 C 6.838260 5.214132 5.233325 14.207320 3.858552 20 C 6.834372 4.712669 5.270101 13.576147 3.841790 21 C 6.039724 2.196551 1.321868 12.233228 3.608801 22 C 2.310579 6.499943 7.949288 7.762346 4.818611 23 C 7.385860 5.360441 5.483233 14.486437 4.323989 24 C 2.459530 6.715406 8.589064 5.385711 5.549943 25 C 6.396152 1.319570 1.353749 11.705372 4.131712 26 C 3.743325 7.901460 9.662849 4.826437 6.836971 27 C 2.835622 6.502063 8.556982 4.827242 5.604633 28 C 4.877913 8.754145 10.581070 3.505928 7.933831 29 C 4.218916 7.509837 9.577907 3.506099 6.895698 30 C 5.071038 8.581746 10.544840 2.591169 7.962261 31 C 6.470540 9.713660 11.681238 1.157571 9.283562 32 H 3.325163 4.971258 6.098604 10.933563 2.140046 33 H 2.951525 2.743602 4.155592 9.429187 2.160037 34 H 4.047372 3.307180 3.916463 11.086002 2.190177 35 H 2.800505 5.296370 7.178652 9.321613 2.831434 36 H 4.063912 5.512396 6.991786 11.066409 2.771020 37 H 3.260293 6.391627 7.987811 10.147520 3.500365 38 H 3.788409 1.936381 4.070613 9.705272 1.941835 39 H 5.285138 3.541960 4.966318 11.529385 2.717360 40 H 7.564619 6.049103 5.785939 15.040511 4.718576 41 H 7.581923 5.288359 5.856420 13.996080 4.713669 42 H 6.386366 3.225862 2.150125 12.831896 4.018103 43 H 3.353033 7.361697 8.692835 7.728326 5.838063 44 H 7.104416 2.100426 2.150102 11.873710 4.966247 45 H 4.102475 8.320206 9.925666 5.627656 7.129285 46 H 2.456163 5.747422 7.888979 5.644797 4.820553 47 H 5.842588 9.707865 11.458240 3.488539 8.913240 48 H 4.847531 7.635406 9.765471 3.488565 7.219190 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075133 0.000000 15 C 1.508258 2.909462 3.877587 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818637 4.482313 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677314 4.447543 5.913082 4.281668 2.220235 19 C 4.428745 4.394622 2.447022 4.838485 5.817750 20 C 4.743183 4.798095 2.435651 4.690818 6.173752 21 C 4.908804 2.534343 3.634425 6.131019 5.437113 22 C 3.915862 4.591313 6.199821 4.752887 2.436930 23 C 5.063107 5.076351 2.789100 5.180196 6.522414 24 C 4.944727 5.565192 7.049317 5.337736 3.586703 25 C 5.647762 3.482865 4.230567 6.577860 6.158294 26 C 6.169478 6.707350 8.342672 6.602219 4.727623 27 C 5.224438 5.801324 7.058305 5.391869 4.123073 28 C 7.360380 7.830126 9.444391 7.679137 5.974444 29 C 6.585159 7.066717 8.326643 6.662301 5.506886 30 C 7.541999 7.989997 9.440537 7.708096 6.303167 31 C 8.921024 9.314696 10.743313 9.019275 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763594 1.088427 2.829346 4.234780 3.124235 35 H 2.166123 4.184943 3.545950 1.089664 2.747350 36 H 2.173305 4.243530 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717030 38 H 3.226266 2.421530 2.732426 3.781754 3.762084 39 H 3.769773 3.874665 2.128794 3.657341 4.961789 40 H 5.135173 5.076603 3.422168 5.610729 6.452106 41 H 5.629616 5.706792 3.420859 5.400957 7.035449 42 H 5.100018 2.872167 3.948738 6.410287 5.617550 43 H 4.949695 5.471046 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026138 7.293368 6.997886 45 H 6.352800 6.890012 8.610553 6.900616 4.854692 46 H 4.573726 5.193818 6.211207 4.641292 3.716934 47 H 8.298170 8.735691 10.428528 8.649601 6.869483 48 H 7.048106 7.490979 8.572902 6.996056 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770540 4.311572 6.817382 4.527911 4.993312 22 C 6.655313 7.304537 1.365202 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809537 1.474491 9.261414 9.175915 25 C 4.891861 4.334076 7.260536 5.559531 5.060132 26 C 9.121517 9.165385 2.508653 10.484642 10.527537 27 C 8.106983 7.588389 2.483274 9.410393 8.960097 28 C 10.315358 10.158978 3.777489 11.672006 11.535152 29 C 9.426492 8.755980 3.761400 10.713397 10.118209 30 C 10.455556 9.979253 4.268880 11.779446 11.353154 31 C 11.805014 11.200676 5.702461 13.114972 12.565615 32 H 2.729752 3.852396 4.308329 3.955251 4.813365 33 H 4.129991 4.489636 3.627320 5.458383 5.741182 34 H 2.885648 4.120915 4.780949 4.156786 5.109399 35 H 4.551902 3.852924 4.097887 5.573253 5.002609 36 H 3.361476 3.016065 5.347726 4.144472 3.856217 37 H 4.532272 4.639144 4.297091 5.493848 5.581736 38 H 4.018288 2.897633 4.945043 5.073154 4.216857 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711086 4.810486 7.082721 4.396814 5.373115 43 H 7.574992 8.343802 2.209195 8.910948 9.590541 44 H 5.775758 4.881629 7.971036 6.339224 5.513374 45 H 9.244667 9.555652 2.738130 10.608529 10.890625 46 H 7.344171 6.628520 2.670667 8.604229 7.990010 47 H 11.246490 11.188685 4.651205 12.611127 12.563069 48 H 9.763960 8.836359 4.628265 10.997771 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064780 8.843786 0.000000 24 C 7.802342 2.535992 9.801304 0.000000 25 C 2.091251 7.685073 5.607197 7.944979 0.000000 26 C 8.860808 3.022856 11.099305 1.399540 9.080877 27 C 7.936849 3.768114 9.760561 1.398756 7.720712 28 C 9.888798 4.404175 12.203765 2.419884 9.895985 29 C 9.067267 4.948842 10.994799 2.420110 8.659482 30 C 9.985080 5.207664 12.159769 2.794542 9.706901 31 C 11.210676 6.617582 13.435055 4.228140 10.781510 32 H 4.949337 4.215001 4.827117 5.691298 6.038671 33 H 3.193499 3.840119 6.118094 4.646363 3.874324 34 H 2.645576 4.612649 5.095264 6.041800 4.138875 35 H 6.409980 4.863150 5.732610 4.903161 6.530397 36 H 6.161575 5.777406 4.325815 6.400531 6.584982 37 H 7.010150 4.625229 5.933979 5.362599 7.595333 38 H 3.695425 5.686333 5.117751 5.629179 3.157135 39 H 4.696115 7.296690 3.367186 7.442485 4.277544 40 H 5.036502 8.496849 2.160049 9.970521 6.306266 41 H 5.777090 9.441132 2.140363 9.854990 5.525631 42 H 1.080579 6.939709 5.170013 8.183499 3.150172 43 H 7.619123 1.079313 9.814892 2.940431 8.493801 44 H 3.135821 8.508932 6.193685 8.515240 1.080719 45 H 9.031147 2.725889 11.340421 2.160181 9.479206 46 H 7.315898 4.032309 8.856798 2.142823 6.987145 47 H 10.751078 5.063623 13.193135 3.402070 10.820742 48 H 9.376476 5.889393 11.147965 3.402579 8.736934 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388541 33 H 5.737210 4.932165 6.831408 6.168621 7.020001 34 H 7.075900 6.484034 8.289704 7.789253 8.607722 35 H 6.228320 4.705066 7.171093 5.889985 7.028773 36 H 7.682939 6.378098 8.743793 7.617247 8.718039 37 H 6.505420 5.570971 7.606658 6.820899 7.747036 38 H 6.959865 5.265381 7.809275 6.338722 7.541556 39 H 8.828303 7.042243 9.714181 8.117323 9.400676 40 H 11.134250 10.228526 12.370572 11.558881 12.568295 41 H 11.231735 9.510605 12.167556 10.591833 11.879294 42 H 9.171250 8.481560 10.279471 9.667382 10.508127 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651428 8.140536 10.355439 8.957820 10.039870 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339486 3.261684 0.000000 34 H 9.971810 2.607923 1.776995 0.000000 35 H 8.275526 3.056800 4.260244 4.741855 0.000000 36 H 10.002443 2.497679 4.720028 4.531785 1.773557 37 H 9.062096 2.474146 4.856486 4.875069 1.772128 38 H 8.709884 4.038313 2.607909 3.470405 3.481983 39 H 10.552863 4.316418 4.532600 4.583820 3.554029 40 H 13.930735 4.477543 6.132900 4.634450 6.440759 41 H 13.029243 5.793656 6.596468 6.109989 5.567808 42 H 11.780066 4.913396 3.572573 2.544425 6.844844 43 H 6.622370 5.148460 4.681880 5.396944 5.917527 44 H 11.017006 6.969709 4.771450 5.191000 7.127658 45 H 4.579729 6.834846 5.941203 7.096638 6.686533 46 H 4.594104 5.578121 4.441528 5.976147 3.856668 47 H 2.673828 8.949028 7.719938 9.129484 8.186918 48 H 2.673286 8.049716 6.655146 8.309854 6.110490 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816388 0.000000 39 H 3.172101 4.713901 2.411613 0.000000 40 H 4.945638 6.135927 6.050701 4.946158 0.000000 41 H 4.526602 6.290906 4.766488 2.496798 4.293170 42 H 6.431102 7.187109 4.525689 5.368886 4.686307 43 H 6.811408 5.584014 6.681907 8.357013 9.336763 44 H 7.267925 8.342358 3.680390 4.659987 7.120913 45 H 7.986534 6.708165 7.486726 9.330534 11.168738 46 H 5.554956 4.968861 4.350242 6.025479 9.475621 47 H 9.725711 8.515261 8.840232 10.770713 13.271308 48 H 7.866935 7.239270 6.419521 8.091029 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245811 0.000000 43 H 10.485729 7.604734 0.000000 44 H 5.789350 4.165970 9.320102 0.000000 45 H 11.665530 9.218090 2.251063 10.132397 0.000000 46 H 8.494191 7.927815 4.779870 7.380601 4.288990 47 H 13.217112 11.093182 4.694036 11.288025 2.451716 48 H 10.537390 10.067892 6.327537 8.914877 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714381793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000769 -0.000003547 -0.000002664 2 9 0.000000462 -0.000002533 -0.000000455 3 9 -0.000000397 0.000001665 0.000000465 4 8 -0.000000393 0.000001747 0.000000680 5 7 0.000000099 -0.000001009 0.000003469 6 7 0.000000130 -0.000000487 -0.000001815 7 7 -0.000000071 0.000000303 0.000004729 8 7 -0.000000125 -0.000001013 0.000006195 9 7 -0.000000340 0.000002590 -0.000000889 10 6 -0.000000078 0.000000180 0.000000315 11 6 0.000000187 -0.000000369 -0.000001764 12 6 0.000000196 -0.000001183 0.000001588 13 6 -0.000000248 0.000000505 0.000000230 14 6 -0.000000144 0.000001198 -0.000003182 15 6 0.000000064 -0.000001182 -0.000001711 16 6 0.000000193 -0.000000752 -0.000000166 17 6 -0.000000382 0.000002259 0.000000847 18 6 0.000000392 -0.000001409 -0.000001789 19 6 0.000000178 -0.000000454 0.000000107 20 6 -0.000000547 0.000002691 0.000000749 21 6 0.000000627 -0.000002316 0.000004435 22 6 0.000000662 -0.000003159 -0.000002327 23 6 -0.000000239 0.000001337 0.000000378 24 6 0.000000160 -0.000000608 -0.000001752 25 6 -0.000000285 0.000000449 0.000005960 26 6 0.000000446 -0.000001618 -0.000002113 27 6 -0.000000196 0.000001307 -0.000001160 28 6 0.000000199 -0.000000801 -0.000002060 29 6 -0.000000235 0.000002079 -0.000000733 30 6 -0.000000015 0.000001087 -0.000001329 31 6 -0.000000754 0.000001682 -0.000000836 32 1 0.000000402 -0.000001497 -0.000002237 33 1 0.000000232 -0.000001649 0.000001654 34 1 0.000000531 -0.000002765 0.000001127 35 1 -0.000000378 0.000002307 -0.000002773 36 1 -0.000000260 0.000001797 -0.000003128 37 1 -0.000000058 0.000000774 -0.000004579 38 1 -0.000000338 0.000001766 0.000002056 39 1 -0.000000677 0.000003340 0.000000971 40 1 0.000000284 -0.000001542 -0.000000272 41 1 -0.000000831 0.000004067 0.000001076 42 1 0.000000465 -0.000003292 0.000004235 43 1 0.000000905 -0.000004298 -0.000002619 44 1 -0.000000461 0.000001488 0.000007022 45 1 0.000000627 -0.000003055 -0.000002604 46 1 -0.000000400 0.000002058 -0.000000782 47 1 0.000000335 -0.000001629 -0.000002204 48 1 -0.000000691 0.000003496 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007022 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000103 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= 3.37D-11 DEPred=-1.88D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 Eigenvalues --- 0.00116 0.00246 0.00335 0.00451 0.00549 Eigenvalues --- 0.00688 0.01033 0.01293 0.01529 0.01633 Eigenvalues --- 0.01844 0.01857 0.01989 0.02111 0.02124 Eigenvalues --- 0.02173 0.02181 0.02197 0.02213 0.02222 Eigenvalues --- 0.02231 0.02237 0.02252 0.02261 0.02273 Eigenvalues --- 0.02295 0.02305 0.02314 0.02337 0.02509 Eigenvalues --- 0.02532 0.02747 0.02967 0.03908 0.04437 Eigenvalues --- 0.04947 0.05098 0.05486 0.05581 0.05683 Eigenvalues --- 0.05692 0.05930 0.06716 0.06805 0.07218 Eigenvalues --- 0.07720 0.08272 0.08562 0.09388 0.12569 Eigenvalues --- 0.14590 0.14852 0.15661 0.15969 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16023 0.16090 0.16109 0.16652 0.17466 Eigenvalues --- 0.18042 0.19398 0.20759 0.21953 0.22317 Eigenvalues --- 0.22751 0.22893 0.23449 0.23790 0.24080 Eigenvalues --- 0.24222 0.24666 0.24841 0.24896 0.25006 Eigenvalues --- 0.25164 0.25815 0.26093 0.26801 0.27611 Eigenvalues --- 0.28521 0.29217 0.29566 0.30952 0.31986 Eigenvalues --- 0.32062 0.32546 0.34158 0.34572 0.34703 Eigenvalues --- 0.34785 0.34826 0.35030 0.35172 0.35363 Eigenvalues --- 0.35515 0.35533 0.35549 0.35631 0.35703 Eigenvalues --- 0.35731 0.35768 0.35800 0.36046 0.36215 Eigenvalues --- 0.36561 0.40689 0.42397 0.42562 0.42853 Eigenvalues --- 0.43417 0.44605 0.45404 0.46097 0.46591 Eigenvalues --- 0.46977 0.47143 0.47714 0.47947 0.48136 Eigenvalues --- 0.48809 0.49529 0.49875 0.51328 0.52440 Eigenvalues --- 0.52896 0.54649 0.55289 0.56574 0.61621 Eigenvalues --- 0.64213 0.66196 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.12921499D-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: 0.26675 0.73325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 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0.00000 0.00273 D79 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 -0.00000 0.00000 0.00000 0.00166 D86 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 -0.00000 -0.00000 0.00000 -0.00000 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03541 0.00000 0.00003 0.00001 0.00004 -3.03536 D90 0.10679 0.00000 0.00003 0.00001 0.00004 0.10683 D91 0.11099 0.00000 0.00003 0.00001 0.00004 0.11103 D92 -3.03000 0.00000 0.00003 0.00001 0.00004 -3.02996 D93 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D96 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 -0.00000 0.00000 0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 0.00000 -3.13613 D102 0.01243 0.00000 0.00000 0.00000 0.00000 0.01244 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D106 -0.00254 0.00000 -0.00000 0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D111 3.13200 0.00000 -0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.782400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750013 -1.737032 2.564752 2 9 0 -3.544784 -1.107362 1.738456 3 9 0 -7.011328 -1.099651 -1.401445 4 8 0 -0.866037 0.263501 -1.274674 5 7 0 -2.120280 2.042336 0.700338 6 7 0 1.542529 -1.025588 0.240078 7 7 0 -1.828665 2.733638 -0.426315 8 7 0 -3.467635 3.764067 0.718035 9 7 0 8.636043 0.981110 -1.648142 10 6 0 -1.556167 -0.220548 -0.145389 11 6 0 -0.890700 -1.571294 0.260481 12 6 0 -1.423972 0.804115 1.004499 13 6 0 -3.034901 -0.459607 -0.480260 14 6 0 -0.808296 -2.532549 -0.929230 15 6 0 0.475835 -1.395593 0.874121 16 6 0 -3.959173 -0.888795 0.467911 17 6 0 -3.520956 -0.258241 -1.770973 18 6 0 2.648817 -0.981788 1.064803 19 6 0 -5.295033 -1.111732 0.193872 20 6 0 -4.854957 -0.468489 -2.098813 21 6 0 -3.099413 2.671297 1.364257 22 6 0 2.405628 -1.334638 2.361002 23 6 0 -5.718564 -0.891597 -1.105093 24 6 0 3.945444 -0.568349 0.497397 25 6 0 -2.664459 3.753307 -0.371657 26 6 0 5.125035 -0.624112 1.248508 27 6 0 4.006331 -0.107630 -0.821901 28 6 0 6.332216 -0.226247 0.702645 29 6 0 5.208916 0.291864 -1.378929 30 6 0 6.379056 0.234967 -0.616910 31 6 0 7.627769 0.647604 -1.187567 32 1 0 -1.534382 -2.011831 1.025350 33 1 0 -0.367372 1.031258 1.152881 34 1 0 -1.840884 0.414390 1.931307 35 1 0 -0.152134 -2.126602 -1.698662 36 1 0 -1.796696 -2.698737 -1.361646 37 1 0 -0.410310 -3.496099 -0.604010 38 1 0 -1.061904 1.216709 -1.353992 39 1 0 -2.822810 0.065051 -2.532458 40 1 0 -5.975418 -1.444182 0.967221 41 1 0 -5.224007 -0.310149 -3.104714 42 1 0 -3.501678 2.306739 2.298564 43 1 0 3.091900 -1.375231 3.193048 44 1 0 -2.689604 4.510787 -1.142076 45 1 0 5.107756 -0.987380 2.269351 46 1 0 3.094588 -0.065989 -1.404015 47 1 0 7.240200 -0.273885 1.292353 48 1 0 5.246039 0.649008 -2.401575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418657 0.000000 3 F 8.739301 4.677175 0.000000 4 O 4.621141 4.258392 6.295939 0.000000 5 N 5.098847 3.609362 6.181580 2.939057 0.000000 6 N 2.557018 5.304015 8.710255 3.123686 4.800017 7 N 5.965144 4.731234 6.519585 2.783513 1.353620 8 N 7.173632 4.977753 6.380103 4.795119 2.186329 9 N 9.344851 12.814184 15.787040 9.536455 11.060744 10 C 3.868211 2.879219 5.666505 1.409208 2.480750 11 C 2.833561 3.073077 6.359759 2.392443 3.842351 12 C 3.690261 2.947928 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913771 14 C 3.907567 4.078734 6.383869 2.817900 5.030543 15 C 1.746421 4.122564 7.830926 3.028290 4.311539 16 C 5.224239 1.354168 3.585332 3.732543 3.468008 17 C 6.263107 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231394 9.970691 4.402057 5.658839 19 C 6.523392 2.334337 2.343256 4.864555 4.503744 20 C 7.400927 4.104795 2.352578 4.138416 4.649510 21 C 5.974331 3.823172 6.096904 4.213005 1.339807 22 C 1.715954 5.987205 10.143485 5.145482 5.886052 23 C 7.484985 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611457 11.132778 5.194475 6.606805 25 C 7.101052 5.371560 6.595979 4.028462 2.091107 26 C 4.702330 8.697088 12.431400 6.561041 7.739834 27 C 4.972723 8.035809 11.077400 4.907414 6.668953 28 C 6.075434 9.970175 13.536624 7.480942 8.751638 29 C 6.288947 9.396978 12.299236 6.075915 7.816945 30 C 6.760021 10.287478 13.479580 7.274947 8.788654 31 C 8.189622 11.681929 14.744552 8.502933 10.026661 32 H 2.768345 2.316959 6.059566 3.303624 4.109158 33 H 3.302326 3.874602 7.430176 2.594445 2.073587 34 H 3.426750 2.292639 6.335065 3.354312 2.059989 35 H 4.375195 4.935859 6.942011 2.530221 5.197004 36 H 4.777782 3.898579 5.454452 3.106211 5.180180 37 H 3.805485 4.584554 7.067694 3.846045 5.941345 38 H 5.231078 4.596654 6.384624 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854111 40 H 6.918763 2.572204 2.608139 5.835071 5.204721 41 H 8.358693 5.187642 2.592095 4.761304 5.444789 42 H 5.873654 3.460009 6.132798 4.887685 2.128966 43 H 2.451548 6.799497 11.102275 6.189608 6.712688 44 H 8.037835 6.371216 7.086719 4.624113 3.132391 45 H 4.431610 8.669643 12.663316 7.057693 7.992840 46 H 4.903114 7.418952 10.158642 3.976411 6.005680 47 H 6.773650 10.826337 14.527371 8.519947 9.660950 48 H 7.111388 9.874373 12.421800 6.227037 8.113315 6 7 8 9 10 6 N 0.000000 7 N 5.093212 0.000000 8 N 6.947731 2.248898 0.000000 9 N 7.609872 10.680559 12.642890 0.000000 10 C 3.224685 2.979998 4.502928 10.372242 0.000000 11 C 2.493754 4.459137 5.942729 10.045717 1.559517 12 C 3.568232 2.435993 3.608314 10.405371 1.545851 13 C 4.668199 3.413903 4.411643 11.817383 1.534907 14 C 3.027307 5.387653 7.030856 10.102385 2.553246 15 C 1.294893 4.904325 6.495953 8.865637 2.559134 16 C 5.508116 4.296595 4.685435 12.907892 2.568487 17 C 5.502002 3.690975 4.730430 12.220626 2.550360 18 C 1.380567 6.006303 7.749476 6.860023 4.441390 19 C 6.838260 5.214136 5.233311 14.207318 3.858552 20 C 6.834368 4.712675 5.270087 13.576138 3.841790 21 C 6.039732 2.196551 1.321868 12.233242 3.608796 22 C 2.310579 6.499942 7.949299 7.762344 4.818612 23 C 7.385858 5.360446 5.483219 14.486431 4.323989 24 C 2.459529 6.715408 8.589077 5.385711 5.549943 25 C 6.396155 1.319570 1.353749 11.705376 4.131711 26 C 3.743323 7.901485 9.662892 4.826437 6.836979 27 C 2.835625 6.502036 8.556962 4.827242 5.604624 28 C 4.877911 8.754167 10.581111 3.505928 7.933838 29 C 4.218917 7.509813 9.577891 3.506099 6.895691 30 C 5.071038 8.581746 10.544854 2.591169 7.962261 31 C 6.470540 9.713660 11.681252 1.157571 9.283561 32 H 3.325163 4.971258 6.098599 10.933563 2.140047 33 H 2.951533 2.743599 4.155594 9.429195 2.160037 34 H 4.047378 3.307180 3.916463 11.086010 2.190177 35 H 2.800504 5.296372 7.178646 9.321613 2.831433 36 H 4.063911 5.512401 6.991777 11.066409 2.771021 37 H 3.260289 6.391629 7.987806 10.147517 3.500365 38 H 3.788406 1.936383 4.070610 9.705267 1.941836 39 H 5.285132 3.541965 4.966309 11.529375 2.717360 40 H 7.564620 6.049107 5.785926 15.040511 4.718576 41 H 7.581918 5.288365 5.856406 13.996068 4.713669 42 H 6.386376 3.225862 2.150125 12.831916 4.018097 43 H 3.353033 7.361694 8.692845 7.728324 5.838063 44 H 7.104418 2.100427 2.150102 11.873711 4.966246 45 H 4.102470 8.320248 9.925732 5.627656 7.129298 46 H 2.456168 5.747367 7.888928 5.644797 4.820535 47 H 5.842585 9.707900 11.458299 3.488539 8.913250 48 H 4.847534 7.635363 9.765432 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075130 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818632 4.482315 17 C 3.573396 3.637196 1.393821 3.638616 4.925894 18 C 3.677313 4.447550 5.913082 4.281666 2.220235 19 C 4.428745 4.394622 2.447022 4.838479 5.817752 20 C 4.743182 4.798096 2.435651 4.690813 6.173751 21 C 4.908800 2.534344 3.634415 6.131013 5.437116 22 C 3.915862 4.591318 6.199823 4.752886 2.436931 23 C 5.063107 5.076351 2.789100 5.180191 6.522414 24 C 4.944726 5.565199 7.049316 5.337733 3.586703 25 C 5.647760 3.482865 4.230564 6.577858 6.158294 26 C 6.169475 6.707374 8.342677 6.602204 4.727622 27 C 5.224440 5.801311 7.058296 5.391881 4.123074 28 C 7.360378 7.830148 9.444395 7.679124 5.974442 29 C 6.585161 7.066707 8.326634 6.662311 5.506887 30 C 7.541999 7.990003 9.440534 7.708095 6.303167 31 C 8.921024 9.314702 10.743311 9.019274 7.718508 32 H 1.092440 2.818187 2.632074 2.149123 2.107984 33 H 2.800630 1.090878 3.464902 4.150942 2.584243 34 H 2.763594 1.088427 2.829347 4.234779 3.124239 35 H 2.166123 4.184945 3.545944 1.089664 2.747350 36 H 2.173305 4.243530 2.706232 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717029 38 H 3.226266 2.421530 2.732428 3.781756 3.762081 39 H 3.769772 3.874665 2.128794 3.657340 4.961786 40 H 5.135173 5.076603 3.422168 5.610723 6.452108 41 H 5.629615 5.706793 3.420859 5.400953 7.035447 42 H 5.100013 2.872167 3.948724 6.410278 5.617554 43 H 4.949695 5.471050 7.202030 5.791725 3.495944 44 H 6.495763 4.466434 5.026137 7.293368 6.997885 45 H 6.352794 6.890050 8.610562 6.900590 4.854688 46 H 4.573730 5.193786 6.211191 4.641319 3.716937 47 H 8.298166 8.735721 10.428535 8.649583 6.869482 48 H 7.048109 7.490958 8.572889 6.996076 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828708 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770528 4.311562 6.817394 4.527898 4.993299 22 C 6.655318 7.304536 1.365201 8.002895 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911165 7.809533 1.474491 9.261415 9.175911 25 C 4.891858 4.334074 7.260541 5.559528 5.060129 26 C 9.121525 9.165385 2.508652 10.484648 10.527536 27 C 8.106977 7.588377 2.483274 9.410387 8.960086 28 C 10.315364 10.158976 3.777489 11.672011 11.535149 29 C 9.426486 8.755969 3.761400 10.713391 10.118197 30 C 10.455556 9.979246 4.268880 11.779445 11.353146 31 C 11.805014 11.200669 5.702460 13.114970 12.565607 32 H 2.729754 3.852398 4.308330 3.955253 4.813368 33 H 4.129991 4.489636 3.627328 5.458384 5.741182 34 H 2.885648 4.120916 4.780958 4.156787 5.109400 35 H 4.551896 3.852917 4.097886 5.573245 5.002600 36 H 3.361469 3.016064 5.347725 4.144464 3.856213 37 H 4.532270 4.639142 4.297087 5.493846 5.581733 38 H 4.018289 2.897635 4.945039 5.073155 4.216859 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637174 1.082366 3.407048 41 H 3.833835 2.163779 8.934055 3.395327 1.083100 42 H 3.711068 4.810471 7.082738 4.396794 5.373097 43 H 7.574999 8.343802 2.209195 8.910955 9.590542 44 H 5.775756 4.881628 7.971038 6.339222 5.513373 45 H 9.244680 9.555655 2.738129 10.608539 10.890627 46 H 7.344158 6.628502 2.670668 8.604218 7.989994 47 H 11.246500 11.188686 4.651204 12.611135 12.563069 48 H 9.763949 8.836343 4.628265 10.997761 10.167132 21 22 23 24 25 21 C 0.000000 22 C 6.880879 0.000000 23 C 5.064766 8.843789 0.000000 24 C 7.802357 2.535992 9.801302 0.000000 25 C 2.091251 7.685076 5.607194 7.944985 0.000000 26 C 8.860850 3.022857 11.099308 1.399540 9.080911 27 C 7.936834 3.768112 9.760552 1.398756 7.720686 28 C 9.888838 4.404176 12.203766 2.419884 9.896016 29 C 9.067255 4.948840 10.994789 2.420109 8.659459 30 C 9.985094 5.207663 12.159765 2.794542 9.706906 31 C 11.210690 6.617581 13.435049 4.228139 10.781515 32 H 4.949331 4.215002 4.827120 5.691298 6.038669 33 H 3.193503 3.840124 6.118094 4.646373 3.874323 34 H 2.645576 4.612657 5.095265 6.041810 4.138875 35 H 6.409974 4.863150 5.732600 4.903160 6.530395 36 H 6.161566 5.777405 4.325809 6.400529 6.584981 37 H 7.010145 4.625226 5.933976 5.362594 7.595332 38 H 3.695422 5.686328 5.117753 5.629175 3.157134 39 H 4.696106 7.296687 3.367186 7.442478 4.277542 40 H 5.036488 8.496856 2.160049 9.970523 6.306263 41 H 5.777077 9.441131 2.140363 9.854984 5.525628 42 H 1.080579 6.939726 5.169992 8.183518 3.150172 43 H 7.619135 1.079313 9.814896 2.940430 8.493803 44 H 3.135821 8.508934 6.193684 8.515244 1.080719 45 H 9.031210 2.725891 11.340426 2.160180 9.479260 46 H 7.315854 4.032306 8.856785 2.142823 6.987089 47 H 10.751134 5.063625 13.193138 3.402070 10.820789 48 H 9.376445 5.889391 11.147952 3.402579 8.736888 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143111 8.073154 7.520615 8.388541 33 H 5.737240 4.932151 6.831435 6.168611 7.020009 34 H 7.075926 6.484025 8.289728 7.789247 8.607730 35 H 6.228306 4.705080 7.171081 5.889997 7.028772 36 H 7.682925 6.378110 8.743781 7.617257 8.718038 37 H 6.505396 5.570988 7.606637 6.820914 7.747032 38 H 6.959874 5.265358 7.809282 6.338702 7.541551 39 H 8.828300 7.042229 9.714177 8.117309 9.400667 40 H 11.134258 10.228521 12.370579 11.558876 12.568296 41 H 11.231731 9.510593 12.167551 10.591819 11.879284 42 H 9.171297 8.481550 10.279516 9.667375 10.508147 43 H 2.911882 4.308458 4.245223 5.306971 5.283362 44 H 9.651460 8.140506 10.355469 8.957793 10.039873 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339494 3.261682 0.000000 34 H 9.971818 2.607921 1.776995 0.000000 35 H 8.275525 3.056800 4.260248 4.741855 0.000000 36 H 10.002442 2.497678 4.720030 4.531782 1.773557 37 H 9.062093 2.474147 4.856488 4.875069 1.772128 38 H 8.709879 4.038313 2.607907 3.470405 3.481984 39 H 10.552852 4.316420 4.532599 4.583821 3.554022 40 H 13.930735 4.477545 6.132900 4.634450 6.440751 41 H 13.029232 5.793658 6.596468 6.109990 5.567798 42 H 11.780087 4.913388 3.572579 2.544425 6.844836 43 H 6.622368 5.148462 4.681883 5.396952 5.917528 44 H 11.017007 6.969708 4.771448 5.191000 7.127657 45 H 4.579730 6.834841 5.941249 7.096678 6.686509 46 H 4.594104 5.578125 4.441491 5.976121 3.856701 47 H 2.673828 8.949025 7.719974 9.129517 8.186900 48 H 2.673286 8.049719 6.655122 8.309836 6.110512 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983805 4.816389 0.000000 39 H 3.172103 4.713900 2.411615 0.000000 40 H 4.945629 6.135924 6.050702 4.946158 0.000000 41 H 4.526599 6.290904 4.766490 2.496798 4.293170 42 H 6.431088 7.187101 4.525686 5.368874 4.686286 43 H 6.811407 5.584013 6.681901 8.357010 9.336772 44 H 7.267926 8.342357 3.680390 4.659986 7.120911 45 H 7.986511 6.708124 7.486744 9.330534 11.168750 46 H 5.554982 4.968900 4.350200 6.025459 9.475611 47 H 9.725694 8.515231 8.840246 10.770712 13.271318 48 H 7.866954 7.239297 6.419490 8.091010 11.901736 41 42 43 44 45 41 H 0.000000 42 H 6.245793 0.000000 43 H 10.485728 7.604753 0.000000 44 H 5.789350 4.165970 9.320102 0.000000 45 H 11.665528 9.218158 2.251071 10.132449 0.000000 46 H 8.494175 7.927778 4.779865 7.380540 4.288990 47 H 13.217109 11.093243 4.694039 11.288072 2.451717 48 H 10.537373 10.067867 6.327532 8.914825 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715964530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3541 236. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000716 -0.000003566 -0.000002566 2 9 0.000000465 -0.000002535 -0.000000473 3 9 -0.000000311 0.000001677 0.000000498 4 8 -0.000000382 0.000001623 0.000000695 5 7 0.000000145 -0.000001163 0.000003549 6 7 0.000000227 -0.000000333 -0.000001697 7 7 -0.000000203 0.000000601 0.000004129 8 7 0.000000210 -0.000001120 0.000006246 9 7 -0.000000406 0.000002557 -0.000000855 10 6 0.000000018 0.000000116 0.000000228 11 6 0.000000089 -0.000000339 -0.000001785 12 6 0.000000317 -0.000001502 0.000001616 13 6 -0.000000100 0.000000597 0.000000193 14 6 -0.000000111 0.000001180 -0.000003208 15 6 0.000000278 -0.000001248 -0.000001796 16 6 0.000000026 -0.000000851 0.000000106 17 6 -0.000000466 0.000002307 0.000000701 18 6 0.000000125 -0.000001382 -0.000002061 19 6 0.000000168 -0.000000459 0.000000061 20 6 -0.000000611 0.000002685 0.000000812 21 6 0.000000169 -0.000001902 0.000004650 22 6 0.000000730 -0.000003234 -0.000002279 23 6 -0.000000267 0.000001345 0.000000287 24 6 0.000000194 -0.000000592 -0.000001698 25 6 -0.000000295 0.000000350 0.000006111 26 6 0.000000413 -0.000001588 -0.000002074 27 6 -0.000000228 0.000001244 -0.000001166 28 6 0.000000177 -0.000000786 -0.000001885 29 6 -0.000000289 0.000002015 -0.000000825 30 6 -0.000000115 0.000001077 -0.000001347 31 6 -0.000000510 0.000001764 -0.000000948 32 1 0.000000385 -0.000001479 -0.000002231 33 1 0.000000275 -0.000001599 0.000001669 34 1 0.000000478 -0.000002810 0.000001189 35 1 -0.000000377 0.000002307 -0.000002761 36 1 -0.000000254 0.000001801 -0.000003125 37 1 -0.000000070 0.000000791 -0.000004570 38 1 -0.000000384 0.000001845 0.000002101 39 1 -0.000000652 0.000003362 0.000000973 40 1 0.000000296 -0.000001555 -0.000000283 41 1 -0.000000817 0.000004082 0.000001094 42 1 0.000000546 -0.000003309 0.000004231 43 1 0.000000909 -0.000004311 -0.000002599 44 1 -0.000000434 0.000001438 0.000007045 45 1 0.000000622 -0.000002956 -0.000002601 46 1 -0.000000372 0.000001977 -0.000000790 47 1 0.000000348 -0.000001545 -0.000002175 48 1 -0.000000672 0.000003422 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000051 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -8.00D-11 DEPred=-5.78D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 Eigenvalues --- 0.00112 0.00244 0.00265 0.00348 0.00532 Eigenvalues --- 0.00681 0.01020 0.01299 0.01537 0.01588 Eigenvalues --- 0.01845 0.01881 0.01991 0.02115 0.02124 Eigenvalues --- 0.02173 0.02180 0.02198 0.02213 0.02221 Eigenvalues --- 0.02231 0.02237 0.02252 0.02260 0.02271 Eigenvalues --- 0.02283 0.02305 0.02315 0.02335 0.02519 Eigenvalues --- 0.02534 0.02804 0.02976 0.03917 0.04567 Eigenvalues --- 0.04951 0.05077 0.05497 0.05584 0.05683 Eigenvalues --- 0.05688 0.05910 0.06715 0.06785 0.07220 Eigenvalues --- 0.07758 0.08302 0.08482 0.09411 0.12587 Eigenvalues --- 0.14827 0.15197 0.15656 0.15976 0.15986 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16008 Eigenvalues --- 0.16022 0.16084 0.16111 0.16622 0.17344 Eigenvalues --- 0.18360 0.19356 0.20487 0.21973 0.22357 Eigenvalues --- 0.22749 0.23270 0.23450 0.23945 0.24224 Eigenvalues --- 0.24347 0.24688 0.24836 0.24890 0.25004 Eigenvalues --- 0.25089 0.25830 0.26179 0.26704 0.27543 Eigenvalues --- 0.28604 0.29356 0.29600 0.30787 0.32033 Eigenvalues --- 0.32068 0.32561 0.33942 0.34571 0.34708 Eigenvalues --- 0.34780 0.34820 0.34999 0.35155 0.35423 Eigenvalues --- 0.35515 0.35535 0.35547 0.35631 0.35696 Eigenvalues --- 0.35742 0.35773 0.35797 0.36035 0.36216 Eigenvalues --- 0.36484 0.40710 0.42401 0.42847 0.43081 Eigenvalues --- 0.43592 0.44450 0.45557 0.46191 0.46632 Eigenvalues --- 0.47016 0.47157 0.47717 0.47987 0.48141 Eigenvalues --- 0.48799 0.49685 0.49911 0.51163 0.52658 Eigenvalues --- 0.53369 0.54865 0.55494 0.56571 0.61430 Eigenvalues --- 0.64322 0.66169 1.29936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.72357267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75538 0.24462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 -0.00000 0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 -0.00000 0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 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3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.369039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737052 2.564745 2 9 0 -3.544782 -1.107359 1.738459 3 9 0 -7.011336 -1.099637 -1.401431 4 8 0 -0.866040 0.263490 -1.274683 5 7 0 -2.120268 2.042332 0.700332 6 7 0 1.542526 -1.025595 0.240075 7 7 0 -1.828656 2.733631 -0.426324 8 7 0 -3.467610 3.764074 0.718036 9 7 0 8.636034 0.981139 -1.648129 10 6 0 -1.556167 -0.220555 -0.145394 11 6 0 -0.890702 -1.571302 0.260475 12 6 0 -1.423964 0.804109 1.004493 13 6 0 -3.034902 -0.459610 -0.480260 14 6 0 -0.808299 -2.532557 -0.929236 15 6 0 0.475833 -1.395605 0.874116 16 6 0 -3.959173 -0.888792 0.467916 17 6 0 -3.520961 -0.258244 -1.770971 18 6 0 2.648814 -0.981796 1.064801 19 6 0 -5.295035 -1.111723 0.193880 20 6 0 -4.854964 -0.468485 -2.098806 21 6 0 -3.099392 2.671302 1.364257 22 6 0 2.405625 -1.334654 2.360998 23 6 0 -5.718570 -0.891588 -1.105083 24 6 0 3.945440 -0.568350 0.497398 25 6 0 -2.664442 3.753306 -0.371662 26 6 0 5.125029 -0.624098 1.248514 27 6 0 4.006328 -0.107638 -0.821903 28 6 0 6.332208 -0.226226 0.702654 29 6 0 5.208913 0.291864 -1.378928 30 6 0 6.379050 0.234981 -0.616903 31 6 0 7.627761 0.647626 -1.187557 32 1 0 -1.534385 -2.011839 1.025343 33 1 0 -0.367363 1.031248 1.152872 34 1 0 -1.840876 0.414386 1.931301 35 1 0 -0.152131 -2.126613 -1.698666 36 1 0 -1.796699 -2.698739 -1.361656 37 1 0 -0.410320 -3.496109 -0.604016 38 1 0 -1.061903 1.216699 -1.354000 39 1 0 -2.822816 0.065045 -2.532459 40 1 0 -5.975420 -1.444169 0.967232 41 1 0 -5.224016 -0.310146 -3.104707 42 1 0 -3.501653 2.306749 2.298568 43 1 0 3.091897 -1.375250 3.193044 44 1 0 -2.689588 4.510785 -1.142083 45 1 0 5.107749 -0.987360 2.269360 46 1 0 3.094588 -0.066007 -1.404020 47 1 0 7.240190 -0.273853 1.292366 48 1 0 5.246036 0.649002 -2.401575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739299 4.677174 0.000000 4 O 4.621146 4.258392 6.295939 0.000000 5 N 5.098851 3.609362 6.181579 2.939057 0.000000 6 N 2.557018 5.304012 8.710257 3.123687 4.800008 7 N 5.965150 4.731233 6.519581 2.783512 1.353620 8 N 7.173635 4.977758 6.380111 4.795121 2.186329 9 N 9.344851 12.814175 15.787041 9.536451 11.060716 10 C 3.868213 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359761 2.392442 3.842351 12 C 3.690265 2.947928 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913772 14 C 3.907565 4.078740 6.383877 2.817897 5.030543 15 C 1.746420 4.122562 7.830926 3.028293 4.311537 16 C 5.224237 1.354168 3.585332 3.732543 3.468008 17 C 6.263107 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231389 9.970691 4.402059 5.658828 19 C 6.523390 2.334337 2.343256 4.864555 4.503743 20 C 7.400926 4.104795 2.352578 4.138416 4.649510 21 C 5.974333 3.823176 6.096911 4.213007 1.339807 22 C 1.715954 5.987200 10.143484 5.145487 5.886048 23 C 7.484983 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611451 11.132779 5.194475 6.606789 25 C 7.101057 5.371561 6.595981 4.028463 2.091107 26 C 4.702330 8.697080 12.431399 6.561039 7.739811 27 C 4.972723 8.035805 11.077402 4.907414 6.668940 28 C 6.075434 9.970166 13.536623 7.480939 8.751612 29 C 6.288948 9.396972 12.299238 6.075913 7.816928 30 C 6.760021 10.287470 13.479581 7.274944 8.788631 31 C 8.189622 11.681920 14.744553 8.502929 10.026635 32 H 2.768344 2.316962 6.059565 3.303624 4.109160 33 H 3.302331 3.874602 7.430176 2.594447 2.073587 34 H 3.426752 2.292638 6.335063 3.354312 2.059989 35 H 4.375190 4.935866 6.942025 2.530221 5.197005 36 H 4.777781 3.898589 5.454461 3.106202 5.180179 37 H 3.805482 4.584558 7.067698 3.846045 5.941345 38 H 5.231084 4.596655 6.384623 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334599 3.854112 40 H 6.918760 2.572204 2.608139 5.835071 5.204721 41 H 8.358692 5.187642 2.592095 4.761303 5.444789 42 H 5.873654 3.460016 6.132808 4.887687 2.128966 43 H 2.451548 6.799491 11.102273 6.189613 6.712685 44 H 8.037840 6.371217 7.086720 4.624113 3.132391 45 H 4.431610 8.669633 12.663314 7.057692 7.992816 46 H 4.903114 7.418950 10.158646 3.976414 6.005674 47 H 6.773650 10.826327 14.527369 8.519944 9.660921 48 H 7.111388 9.874369 12.421803 6.227036 8.113300 6 7 8 9 10 6 N 0.000000 7 N 5.093204 0.000000 8 N 6.947721 2.248898 0.000000 9 N 7.609872 10.680533 12.642850 0.000000 10 C 3.224682 2.979997 4.502931 10.372234 0.000000 11 C 2.493754 4.459136 5.942731 10.045717 1.559517 12 C 3.568223 2.435994 3.608314 10.405350 1.545851 13 C 4.668198 3.413901 4.411650 11.817379 1.534907 14 C 3.027310 5.387650 7.030860 10.102391 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508114 4.296593 4.685441 12.907887 2.568488 17 C 5.502003 3.690973 4.730438 12.220626 2.550360 18 C 1.380567 6.006296 7.749462 6.860023 4.441388 19 C 6.838260 5.214133 5.233318 14.207314 3.858552 20 C 6.834370 4.712672 5.270096 13.576139 3.841790 21 C 6.039721 2.196551 1.321868 12.233207 3.608799 22 C 2.310579 6.499942 7.949292 7.762345 4.818612 23 C 7.385859 5.360443 5.483227 14.486430 4.323990 24 C 2.459529 6.715395 8.589056 5.385710 5.549939 25 C 6.396147 1.319570 1.353749 11.705343 4.131712 26 C 3.743324 7.901465 9.662861 4.826437 6.836973 27 C 2.835624 6.502025 8.556945 4.827242 5.604620 28 C 4.877911 8.754145 10.581075 3.505928 7.933831 29 C 4.218917 7.509798 9.577868 3.506099 6.895686 30 C 5.071038 8.581725 10.544822 2.591169 7.962255 31 C 6.470540 9.713636 11.681215 1.157571 9.283554 32 H 3.325163 4.971259 6.098603 10.933563 2.140047 33 H 2.951521 2.743601 4.155593 9.429172 2.160037 34 H 4.047369 3.307180 3.916463 11.085990 2.190176 35 H 2.800503 5.296372 7.178651 9.321616 2.831435 36 H 4.063911 5.512396 6.991782 11.066412 2.771019 37 H 3.260297 6.391628 7.987809 10.147534 3.500365 38 H 3.788404 1.936382 4.070611 9.705255 1.941835 39 H 5.285134 3.541964 4.966316 11.529376 2.717360 40 H 7.564620 6.049104 5.785932 15.040506 4.718577 41 H 7.581921 5.288363 5.856415 13.996072 4.713669 42 H 6.386364 3.225862 2.150125 12.831879 4.018100 43 H 3.353033 7.361696 8.692838 7.728324 5.838063 44 H 7.104410 2.100426 2.150102 11.873677 4.966247 45 H 4.102472 8.320228 9.925699 5.627656 7.129292 46 H 2.456166 5.747364 7.888921 5.644797 4.820534 47 H 5.842586 9.707875 11.458258 3.488538 8.913243 48 H 4.847533 7.635350 9.765412 3.488564 7.219172 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818639 4.482314 17 C 3.573396 3.637195 1.393821 3.638620 4.925895 18 C 3.677313 4.447541 5.913081 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838487 5.817752 20 C 4.743183 4.798095 2.435651 4.690819 6.173752 21 C 4.908802 2.534344 3.634421 6.131017 5.437114 22 C 3.915862 4.591315 6.199822 4.752886 2.436931 23 C 5.063109 5.076351 2.789100 5.180198 6.522415 24 C 4.944726 5.565186 7.049314 5.337737 3.586703 25 C 5.647761 3.482865 4.230567 6.577859 6.158293 26 C 6.169476 6.707356 8.342673 6.602211 4.727622 27 C 5.224439 5.801300 7.058295 5.391882 4.123073 28 C 7.360379 7.830128 9.444390 7.679132 5.974443 29 C 6.585160 7.066693 8.326632 6.662313 5.506887 30 C 7.541999 7.989985 9.440531 7.708100 6.303167 31 C 8.921023 9.314682 10.743307 9.019280 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124235 35 H 2.166123 4.184944 3.545953 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781754 3.762083 39 H 3.769771 3.874665 2.128794 3.657339 4.961788 40 H 5.135175 5.076603 3.422168 5.610732 6.452108 41 H 5.629616 5.706793 3.420859 5.400957 7.035449 42 H 5.100016 2.872167 3.948732 6.410285 5.617551 43 H 4.949695 5.471048 7.202029 5.791725 3.495944 44 H 6.495763 4.466434 5.026139 7.293368 6.997884 45 H 6.352796 6.890031 8.610557 6.900600 4.854689 46 H 4.573728 5.193780 6.211192 4.641316 3.716936 47 H 8.298167 8.735700 10.428530 8.649592 6.869482 48 H 7.048108 7.490945 8.572888 6.996076 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828709 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770534 4.311568 6.817380 4.527904 4.993307 22 C 6.655315 7.304537 1.365202 8.002892 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911161 7.809534 1.474491 9.261413 9.175912 25 C 4.891860 4.334077 7.260531 5.559529 5.060132 26 C 9.121520 9.165385 2.508652 10.484644 10.527536 27 C 8.106975 7.588379 2.483274 9.410386 8.960089 28 C 10.315359 10.158976 3.777489 11.672007 11.535150 29 C 9.426483 8.755970 3.761400 10.713389 10.118200 30 C 10.455552 9.979247 4.268880 11.779442 11.353148 31 C 11.805009 11.200669 5.702460 13.114967 12.565608 32 H 2.729754 3.852396 4.308329 3.955253 4.813366 33 H 4.129991 4.489636 3.627317 5.458383 5.741182 34 H 2.885646 4.120915 4.780948 4.156785 5.109399 35 H 4.551905 3.852927 4.097884 5.573257 5.002612 36 H 3.361479 3.016063 5.347726 4.144475 3.856217 37 H 4.532273 4.639143 4.297094 5.493849 5.581735 38 H 4.018289 2.897635 4.945038 5.073154 4.216859 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711077 4.810479 7.082722 4.396804 5.373107 43 H 7.574995 8.343802 2.209195 8.910951 9.590542 44 H 5.775757 4.881630 7.971030 6.339223 5.513375 45 H 9.244674 9.555654 2.738129 10.608534 10.890627 46 H 7.344158 6.628506 2.670667 8.604219 7.989999 47 H 11.246494 11.188684 4.651205 12.611129 12.563068 48 H 9.763948 8.836345 4.628265 10.997760 10.167136 21 22 23 24 25 21 C 0.000000 22 C 6.880871 0.000000 23 C 5.064773 8.843787 0.000000 24 C 7.802336 2.535992 9.801302 0.000000 25 C 2.091251 7.685074 5.607196 7.944969 0.000000 26 C 8.860821 3.022857 11.099306 1.399540 9.080886 27 C 7.936817 3.768113 9.760554 1.398756 7.720673 28 C 9.888805 4.404176 12.203764 2.419884 9.895986 29 C 9.067233 4.948841 10.994791 2.420110 8.659440 30 C 9.985064 5.207663 12.159765 2.794542 9.706879 31 C 11.210657 6.617581 13.435049 4.228139 10.781484 32 H 4.949335 4.215002 4.827119 5.691298 6.038671 33 H 3.193500 3.840120 6.118094 4.646357 3.874323 34 H 2.645576 4.612651 5.095264 6.041796 4.138875 35 H 6.409979 4.863146 5.732614 4.903160 6.530397 36 H 6.161571 5.777405 4.325817 6.400531 6.584980 37 H 7.010148 4.625229 5.933980 5.362605 7.595332 38 H 3.695423 5.686332 5.117752 5.629171 3.157134 39 H 4.696112 7.296689 3.367186 7.442480 4.277546 40 H 5.036494 8.496852 2.160048 9.970520 6.306264 41 H 5.777085 9.441132 2.140363 9.854987 5.525631 42 H 1.080579 6.939715 5.170002 8.183496 3.150172 43 H 7.619127 1.079313 9.814894 2.940430 8.493801 44 H 3.135821 8.508932 6.193685 8.515228 1.080719 45 H 9.031178 2.725891 11.340424 2.160180 9.479233 46 H 7.315846 4.032307 8.856788 2.142823 6.987084 47 H 10.751096 5.063624 13.193135 3.402070 10.820755 48 H 9.376426 5.889391 11.147955 3.402579 8.736871 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143111 8.073155 7.520614 8.388542 33 H 5.737219 4.932137 6.831412 6.168594 7.019988 34 H 7.075907 6.484014 8.289707 7.789233 8.607712 35 H 6.228309 4.705078 7.171085 5.889996 7.028774 36 H 7.682931 6.378108 8.743787 7.617257 8.718041 37 H 6.505413 5.570995 7.606655 6.820924 7.747047 38 H 6.959866 5.265355 7.809272 6.338696 7.541542 39 H 8.828301 7.042232 9.714178 8.117311 9.400668 40 H 11.134253 10.228520 12.370573 11.558875 12.568292 41 H 11.231733 9.510598 12.167553 10.591824 11.879288 42 H 9.171265 8.481532 10.279480 9.667352 10.508115 43 H 2.911881 4.308459 4.245222 5.306972 5.283362 44 H 9.651436 8.140494 10.355440 8.957774 10.039846 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339471 3.261684 0.000000 34 H 9.971798 2.607923 1.776995 0.000000 35 H 8.275528 3.056800 4.260244 4.741855 0.000000 36 H 10.002446 2.497680 4.720027 4.531784 1.773557 37 H 9.062108 2.474145 4.856486 4.875069 1.772128 38 H 8.709868 4.038313 2.607909 3.470405 3.481984 39 H 10.552854 4.316417 4.532600 4.583819 3.554030 40 H 13.930731 4.477546 6.132900 4.634449 6.440763 41 H 13.029236 5.793656 6.596469 6.109989 5.567811 42 H 11.780052 4.913394 3.572575 2.544426 6.844842 43 H 6.622368 5.148461 4.681881 5.396947 5.917523 44 H 11.016976 6.969709 4.771449 5.191000 7.127658 45 H 4.579729 6.834843 5.941226 7.096658 6.686514 46 H 4.594104 5.578123 4.441483 5.976114 3.856695 47 H 2.673828 8.949027 7.719949 9.129494 8.186905 48 H 2.673286 8.049718 6.655108 8.309824 6.110510 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816388 0.000000 39 H 3.172096 4.713899 2.411615 0.000000 40 H 4.945643 6.135929 6.050702 4.946158 0.000000 41 H 4.526600 6.290905 4.766489 2.496798 4.293169 42 H 6.431098 7.187106 4.525687 5.368881 4.686295 43 H 6.811408 5.584015 6.681905 8.357012 9.336767 44 H 7.267923 8.342357 3.680390 4.659989 7.120911 45 H 7.986519 6.708144 7.486736 9.330534 11.168744 46 H 5.554976 4.968901 4.350201 6.025463 9.475611 47 H 9.725702 8.515251 8.840235 10.770711 13.271311 48 H 7.866951 7.239304 6.419485 8.091014 11.901736 41 42 43 44 45 41 H 0.000000 42 H 6.245803 0.000000 43 H 10.485729 7.604741 0.000000 44 H 5.789352 4.165970 9.320101 0.000000 45 H 11.665530 9.218123 2.251069 10.132423 0.000000 46 H 8.494181 7.927769 4.779866 7.380537 4.288990 47 H 13.217111 11.093202 4.694038 11.288038 2.451717 48 H 10.537379 10.067847 6.327533 8.914809 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718419068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2283 79. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000751 -0.000003504 -0.000002447 2 9 0.000000513 -0.000002538 -0.000000458 3 9 -0.000000342 0.000001662 0.000000467 4 8 -0.000000328 0.000001729 0.000000722 5 7 0.000000143 -0.000001048 0.000003477 6 7 0.000000092 -0.000000296 -0.000001701 7 7 -0.000000155 0.000000522 0.000004456 8 7 0.000000016 -0.000001178 0.000006195 9 7 -0.000000558 0.000002448 -0.000000801 10 6 -0.000000038 0.000000139 0.000000220 11 6 0.000000141 -0.000000438 -0.000001848 12 6 0.000000225 -0.000001442 0.000001612 13 6 -0.000000127 0.000000523 0.000000363 14 6 -0.000000181 0.000001235 -0.000003136 15 6 0.000000276 -0.000001216 -0.000001915 16 6 0.000000186 -0.000000795 -0.000000095 17 6 -0.000000469 0.000002315 0.000000704 18 6 0.000000377 -0.000001453 -0.000001927 19 6 0.000000082 -0.000000482 -0.000000016 20 6 -0.000000541 0.000002709 0.000000762 21 6 0.000000284 -0.000002035 0.000004624 22 6 0.000000661 -0.000003161 -0.000002393 23 6 -0.000000253 0.000001294 0.000000448 24 6 0.000000148 -0.000000577 -0.000001705 25 6 -0.000000194 0.000000412 0.000005973 26 6 0.000000304 -0.000001594 -0.000002117 27 6 -0.000000236 0.000001236 -0.000001052 28 6 0.000000186 -0.000000857 -0.000001780 29 6 -0.000000508 0.000002051 -0.000000930 30 6 -0.000000234 0.000000980 -0.000001207 31 6 -0.000000044 0.000001977 -0.000001151 32 1 0.000000327 -0.000001501 -0.000002237 33 1 0.000000269 -0.000001626 0.000001634 34 1 0.000000505 -0.000002744 0.000001187 35 1 -0.000000385 0.000002306 -0.000002768 36 1 -0.000000278 0.000001784 -0.000003123 37 1 -0.000000044 0.000000789 -0.000004584 38 1 -0.000000388 0.000001778 0.000002079 39 1 -0.000000692 0.000003383 0.000000964 40 1 0.000000315 -0.000001567 -0.000000273 41 1 -0.000000812 0.000004083 0.000001087 42 1 0.000000531 -0.000003318 0.000004232 43 1 0.000000893 -0.000004329 -0.000002598 44 1 -0.000000446 0.000001464 0.000007056 45 1 0.000000652 -0.000003009 -0.000002616 46 1 -0.000000361 0.000002031 -0.000000791 47 1 0.000000384 -0.000001608 -0.000002195 48 1 -0.000000649 0.000003466 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007056 RMS 0.000001922 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 0.000000056 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= -1.96D-11 DEPred=-9.37D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 Eigenvalues --- 0.00122 0.00210 0.00309 0.00374 0.00555 Eigenvalues --- 0.00672 0.01018 0.01293 0.01527 0.01615 Eigenvalues --- 0.01842 0.01864 0.01990 0.02108 0.02121 Eigenvalues --- 0.02173 0.02181 0.02194 0.02213 0.02221 Eigenvalues --- 0.02229 0.02236 0.02256 0.02257 0.02270 Eigenvalues --- 0.02283 0.02304 0.02314 0.02336 0.02512 Eigenvalues --- 0.02533 0.02773 0.02988 0.03903 0.04471 Eigenvalues --- 0.04939 0.05073 0.05476 0.05586 0.05680 Eigenvalues --- 0.05698 0.05921 0.06722 0.06812 0.07215 Eigenvalues --- 0.07772 0.08266 0.08579 0.09402 0.12572 Eigenvalues --- 0.14712 0.15043 0.15745 0.15973 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16034 0.16085 0.16112 0.16637 0.17562 Eigenvalues --- 0.18044 0.19262 0.20813 0.21978 0.22348 Eigenvalues --- 0.22778 0.22938 0.23558 0.23808 0.24133 Eigenvalues --- 0.24245 0.24707 0.24839 0.24896 0.25008 Eigenvalues --- 0.25156 0.25813 0.26086 0.26830 0.27644 Eigenvalues --- 0.28501 0.29271 0.29570 0.30926 0.32044 Eigenvalues --- 0.32227 0.32630 0.34195 0.34573 0.34705 Eigenvalues --- 0.34784 0.34824 0.35028 0.35185 0.35382 Eigenvalues --- 0.35516 0.35536 0.35552 0.35633 0.35706 Eigenvalues --- 0.35759 0.35779 0.35805 0.36047 0.36220 Eigenvalues --- 0.36586 0.40669 0.42310 0.42559 0.42861 Eigenvalues --- 0.43419 0.44736 0.45809 0.46107 0.46770 Eigenvalues --- 0.47145 0.47337 0.47694 0.47962 0.48144 Eigenvalues --- 0.48780 0.49716 0.49993 0.51283 0.52566 Eigenvalues --- 0.52975 0.54949 0.55317 0.56618 0.61503 Eigenvalues --- 0.64197 0.66351 1.29974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.44790465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48663 0.51337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.002009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750013 -1.737024 2.564753 2 9 0 -3.544786 -1.107368 1.738452 3 9 0 -7.011325 -1.099655 -1.401453 4 8 0 -0.866037 0.263507 -1.274670 5 7 0 -2.120286 2.042336 0.700345 6 7 0 1.542530 -1.025586 0.240077 7 7 0 -1.828671 2.733641 -0.426307 8 7 0 -3.467642 3.764066 0.718045 9 7 0 8.636048 0.981093 -1.648149 10 6 0 -1.556168 -0.220545 -0.145387 11 6 0 -0.890698 -1.571291 0.260480 12 6 0 -1.423976 0.804116 1.004504 13 6 0 -3.034901 -0.459606 -0.480261 14 6 0 -0.808293 -2.532544 -0.929232 15 6 0 0.475836 -1.395589 0.874121 16 6 0 -3.959173 -0.888799 0.467908 17 6 0 -3.520955 -0.258237 -1.770974 18 6 0 2.648818 -0.981785 1.064803 19 6 0 -5.295033 -1.111737 0.193866 20 6 0 -4.854954 -0.468486 -2.098816 21 6 0 -3.099420 2.671295 1.364265 22 6 0 2.405629 -1.334631 2.361003 23 6 0 -5.718562 -0.891599 -1.105099 24 6 0 3.945446 -0.568349 0.497396 25 6 0 -2.664466 3.753309 -0.371647 26 6 0 5.125035 -0.624098 1.248511 27 6 0 4.006336 -0.107647 -0.821908 28 6 0 6.332216 -0.226238 0.702647 29 6 0 5.208922 0.291843 -1.378938 30 6 0 6.379059 0.234959 -0.616914 31 6 0 7.627773 0.647591 -1.187573 32 1 0 -1.534380 -2.011831 1.025348 33 1 0 -0.367376 1.031260 1.152889 34 1 0 -1.840889 0.414387 1.931310 35 1 0 -0.152130 -2.126595 -1.698663 36 1 0 -1.796693 -2.698732 -1.361650 37 1 0 -0.410307 -3.496094 -0.604014 38 1 0 -1.061906 1.216716 -1.353986 39 1 0 -2.822808 0.065059 -2.532457 40 1 0 -5.975418 -1.444192 0.967213 41 1 0 -5.224003 -0.310144 -3.104717 42 1 0 -3.501685 2.306734 2.298571 43 1 0 3.091900 -1.375223 3.193048 44 1 0 -2.689612 4.510791 -1.142064 45 1 0 5.107753 -0.987352 2.269360 46 1 0 3.094595 -0.066015 -1.404026 47 1 0 7.240199 -0.273865 1.292359 48 1 0 5.246046 0.648973 -2.401588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418658 0.000000 3 F 8.739302 4.677175 0.000000 4 O 4.621137 4.258392 6.295939 0.000000 5 N 5.098842 3.609363 6.181580 2.939057 0.000000 6 N 2.557018 5.304018 8.710255 3.123687 4.800022 7 N 5.965139 4.731235 6.519585 2.783513 1.353620 8 N 7.173627 4.977755 6.380106 4.795119 2.186329 9 N 9.344851 12.814190 15.787041 9.536458 11.060758 10 C 3.868208 2.879220 5.666505 1.409208 2.480750 11 C 2.833562 3.073078 6.359759 2.392442 3.842351 12 C 3.690256 2.947929 6.374280 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913772 14 C 3.907570 4.078733 6.383868 2.817901 5.030544 15 C 1.746421 4.122566 7.830926 3.028288 4.311540 16 C 5.224239 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231397 9.970692 4.402056 5.658841 19 C 6.523393 2.334337 2.343256 4.864555 4.503745 20 C 7.400927 4.104795 2.352578 4.138416 4.649510 21 C 5.974326 3.823174 6.096906 4.213005 1.339807 22 C 1.715954 5.987207 10.143486 5.145480 5.886050 23 C 7.484986 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611461 11.132779 5.194476 6.606812 25 C 7.101047 5.371561 6.595980 4.028463 2.091107 26 C 4.702330 8.697091 12.431400 6.561039 7.739833 27 C 4.972723 8.035815 11.077401 4.907420 6.668970 28 C 6.075434 9.970178 13.536624 7.480941 8.751640 29 C 6.288948 9.396985 12.299237 6.075920 7.816964 30 C 6.760021 10.287483 13.479581 7.274949 8.788666 31 C 8.189623 11.681934 14.744552 8.502936 10.026674 32 H 2.768345 2.316960 6.059568 3.303624 4.109158 33 H 3.302319 3.874603 7.430176 2.594446 2.073587 34 H 3.426747 2.292640 6.335065 3.354312 2.059989 35 H 4.375196 4.935859 6.942010 2.530222 5.197005 36 H 4.777785 3.898577 5.454450 3.106211 5.180179 37 H 3.805490 4.584552 7.067692 3.846046 5.941345 38 H 5.231074 4.596655 6.384624 0.976351 2.453995 39 H 6.480285 4.487372 4.492150 2.334600 3.854110 40 H 6.918765 2.572204 2.608139 5.835071 5.204723 41 H 8.358692 5.187642 2.592095 4.761304 5.444789 42 H 5.873650 3.460012 6.132801 4.887685 2.128966 43 H 2.451548 6.799500 11.102276 6.189605 6.712686 44 H 8.037829 6.371218 7.086720 4.624114 3.132391 45 H 4.431610 8.669643 12.663315 7.057689 7.992832 46 H 4.903115 7.418960 10.158644 3.976421 6.005705 47 H 6.773650 10.826339 14.527370 8.519945 9.660949 48 H 7.111388 9.874382 12.421801 6.227046 8.113341 6 7 8 9 10 6 N 0.000000 7 N 5.093216 0.000000 8 N 6.947736 2.248898 0.000000 9 N 7.609872 10.680574 12.642908 0.000000 10 C 3.224687 2.979998 4.502929 10.372246 0.000000 11 C 2.493754 4.459137 5.942729 10.045717 1.559517 12 C 3.568237 2.435994 3.608314 10.405382 1.545851 13 C 4.668200 3.413902 4.411644 11.817386 1.534907 14 C 3.027305 5.387653 7.030857 10.102379 2.553246 15 C 1.294893 4.904325 6.495954 8.865637 2.559134 16 C 5.508117 4.296595 4.685437 12.907896 2.568487 17 C 5.502002 3.690974 4.730431 12.220628 2.550360 18 C 1.380567 6.006305 7.749479 6.860023 4.441391 19 C 6.838261 5.214136 5.233314 14.207321 3.858552 20 C 6.834368 4.712674 5.270088 13.576138 3.841790 21 C 6.039737 2.196551 1.321868 12.233259 3.608796 22 C 2.310579 6.499940 7.949297 7.762345 4.818611 23 C 7.385859 5.360446 5.483221 14.486432 4.323989 24 C 2.459529 6.715414 8.589084 5.385711 5.549946 25 C 6.396160 1.319570 1.353749 11.705394 4.131711 26 C 3.743324 7.901483 9.662891 4.826437 6.836979 27 C 2.835624 6.502055 8.556983 4.827242 5.604630 28 C 4.877911 8.754170 10.581114 3.505928 7.933839 29 C 4.218917 7.509833 9.577913 3.506099 6.895697 30 C 5.071038 8.581758 10.544868 2.591169 7.962265 31 C 6.470540 9.713674 11.681268 1.157571 9.283566 32 H 3.325162 4.971258 6.098599 10.933562 2.140047 33 H 2.951539 2.743600 4.155594 9.429209 2.160037 34 H 4.047384 3.307180 3.916463 11.086022 2.190177 35 H 2.800501 5.296374 7.178648 9.321606 2.831434 36 H 4.063908 5.512401 6.991777 11.066403 2.771021 37 H 3.260287 6.391630 7.987806 10.147510 3.500365 38 H 3.788409 1.936383 4.070611 9.705275 1.941836 39 H 5.285132 3.541963 4.966308 11.529375 2.717360 40 H 7.564622 6.049107 5.785929 15.040514 4.718576 41 H 7.581918 5.288364 5.856407 13.996067 4.713669 42 H 6.386381 3.225862 2.150125 12.831932 4.018097 43 H 3.353033 7.361692 8.692843 7.728324 5.838062 44 H 7.104422 2.100426 2.150102 11.873730 4.966246 45 H 4.102471 8.320240 9.925722 5.627656 7.129295 46 H 2.456167 5.747395 7.888957 5.644797 4.820544 47 H 5.842586 9.707899 11.458297 3.488539 8.913250 48 H 4.847533 7.635391 9.765463 3.488565 7.219185 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905342 3.075130 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818631 4.482316 17 C 3.573397 3.637195 1.393821 3.638617 4.925894 18 C 3.677313 4.447553 5.913083 4.281665 2.220235 19 C 4.428745 4.394622 2.447022 4.838478 5.817753 20 C 4.743183 4.798096 2.435651 4.690813 6.173751 21 C 4.908800 2.534343 3.634416 6.131013 5.437117 22 C 3.915862 4.591318 6.199823 4.752887 2.436931 23 C 5.063107 5.076352 2.789100 5.180190 6.522415 24 C 4.944726 5.565205 7.049318 5.337731 3.586703 25 C 5.647761 3.482865 4.230564 6.577859 6.158295 26 C 6.169475 6.707375 8.342677 6.602205 4.727622 27 C 5.224439 5.801326 7.058300 5.391873 4.123074 28 C 7.360378 7.830151 9.444395 7.679124 5.974443 29 C 6.585160 7.066722 8.326639 6.662303 5.506887 30 C 7.541998 7.990013 9.440537 7.708090 6.303167 31 C 8.921023 9.314712 10.743314 9.019269 7.718508 32 H 1.092440 2.818187 2.632076 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150943 2.584244 34 H 2.763594 1.088427 2.829347 4.234779 3.124241 35 H 2.166123 4.184946 3.545945 1.089664 2.747349 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717030 38 H 3.226266 2.421530 2.732427 3.781756 3.762080 39 H 3.769773 3.874665 2.128794 3.657341 4.961786 40 H 5.135173 5.076604 3.422168 5.610722 6.452110 41 H 5.629616 5.706793 3.420859 5.400953 7.035447 42 H 5.100013 2.872167 3.948725 6.410279 5.617555 43 H 4.949696 5.471049 7.202030 5.791726 3.495944 44 H 6.495763 4.466434 5.026137 7.293368 6.997885 45 H 6.352795 6.890044 8.610560 6.900596 4.854689 46 H 4.573729 5.193806 6.211197 4.641307 3.716936 47 H 8.298167 8.735721 10.428535 8.649585 6.869482 48 H 7.048108 7.490977 8.572895 6.996064 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635547 6.828708 0.000000 19 C 1.381782 2.781440 7.992508 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770530 4.311562 6.817397 4.527900 4.993300 22 C 6.655319 7.304536 1.365201 8.002896 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911167 7.809533 1.474491 9.261417 9.175911 25 C 4.891859 4.334073 7.260543 5.559529 5.060129 26 C 9.121526 9.165385 2.508652 10.484649 10.527535 27 C 8.106982 7.588379 2.483274 9.410390 8.960087 28 C 10.315366 10.158976 3.777489 11.672012 11.535149 29 C 9.426491 8.755971 3.761400 10.713394 10.118198 30 C 10.455560 9.979247 4.268880 11.779447 11.353147 31 C 11.805018 11.200670 5.702460 13.114973 12.565607 32 H 2.729755 3.852400 4.308329 3.955255 4.813370 33 H 4.129991 4.489636 3.627332 5.458384 5.741182 34 H 2.885648 4.120916 4.780962 4.156787 5.109400 35 H 4.551895 3.852917 4.097883 5.573244 5.002600 36 H 3.361467 3.016064 5.347724 4.144461 3.856213 37 H 4.532268 4.639142 4.297086 5.493843 5.581732 38 H 4.018289 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631354 3.863881 2.145305 40 H 2.150119 3.863748 8.637176 1.082366 3.407048 41 H 3.833835 2.163779 8.934054 3.395327 1.083100 42 H 3.711071 4.810472 7.082741 4.396797 5.373099 43 H 7.575000 8.343801 2.209195 8.910957 9.590542 44 H 5.775757 4.881627 7.971041 6.339223 5.513373 45 H 9.244680 9.555653 2.738129 10.608539 10.890626 46 H 7.344165 6.628506 2.670668 8.604222 7.989997 47 H 11.246501 11.188685 4.651204 12.611135 12.563068 48 H 9.763955 8.836346 4.628265 10.997765 10.167134 21 22 23 24 25 21 C 0.000000 22 C 6.880878 0.000000 23 C 5.064768 8.843790 0.000000 24 C 7.802364 2.535992 9.801303 0.000000 25 C 2.091251 7.685074 5.607195 7.944992 0.000000 26 C 8.860850 3.022857 11.099308 1.399540 9.080910 27 C 7.936852 3.768113 9.760554 1.398756 7.720706 28 C 9.888841 4.404176 12.203766 2.419884 9.896018 29 C 9.067276 4.948841 10.994791 2.420110 8.659481 30 C 9.985107 5.207663 12.159766 2.794542 9.706920 31 C 11.210705 6.617582 13.435050 4.228139 10.781531 32 H 4.949331 4.215002 4.827122 5.691298 6.038669 33 H 3.193502 3.840122 6.118095 4.646381 3.874323 34 H 2.645576 4.612658 5.095265 6.041817 4.138875 35 H 6.409976 4.863149 5.732600 4.903156 6.530397 36 H 6.161566 5.777406 4.325807 6.400527 6.584980 37 H 7.010145 4.625228 5.933974 5.362591 7.595332 38 H 3.695423 5.686326 5.117752 5.629178 3.157134 39 H 4.696106 7.296686 3.367186 7.442478 4.277541 40 H 5.036491 8.496858 2.160049 9.970526 6.306264 41 H 5.777078 9.441131 2.140363 9.854983 5.525627 42 H 1.080579 6.939725 5.169995 8.183525 3.150172 43 H 7.619133 1.079313 9.814897 2.940430 8.493800 44 H 3.135821 8.508931 6.193685 8.515250 1.080719 45 H 9.031201 2.725891 11.340426 2.160180 9.479250 46 H 7.315881 4.032307 8.856787 2.142823 6.987118 47 H 10.751132 5.063624 13.193138 3.402070 10.820787 48 H 9.376472 5.889391 11.147955 3.402579 8.736920 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143110 8.073154 7.520614 8.388541 33 H 5.737241 4.932169 6.831439 6.168629 7.020021 34 H 7.075928 6.484039 8.289732 7.789261 8.607740 35 H 6.228306 4.705070 7.171080 5.889987 7.028766 36 H 7.682926 6.378102 8.743781 7.617249 8.718033 37 H 6.505399 5.570977 7.606638 6.820902 7.747026 38 H 6.959872 5.265369 7.809282 6.338714 7.541557 39 H 8.828299 7.042230 9.714176 8.117310 9.400667 40 H 11.134260 10.228525 12.370581 11.558880 12.568299 41 H 11.231730 9.510593 12.167549 10.591819 11.879283 42 H 9.171297 8.481568 10.279519 9.667395 10.508159 43 H 2.911881 4.308459 4.245222 5.306972 5.283362 44 H 9.651458 8.140527 10.355471 8.957816 10.039887 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339507 3.261681 0.000000 34 H 9.971829 2.607920 1.776995 0.000000 35 H 8.275519 3.056800 4.260249 4.741856 0.000000 36 H 10.002437 2.497679 4.720030 4.531782 1.773557 37 H 9.062086 2.474146 4.856488 4.875069 1.772128 38 H 8.709886 4.038313 2.607908 3.470405 3.481986 39 H 10.552853 4.316422 4.532599 4.583820 3.554024 40 H 13.930739 4.477546 6.132901 4.634451 6.440750 41 H 13.029231 5.793660 6.596468 6.109990 5.567799 42 H 11.780101 4.913388 3.572578 2.544425 6.844838 43 H 6.622369 5.148462 4.681880 5.396952 5.917527 44 H 11.017024 6.969708 4.771449 5.191000 7.127658 45 H 4.579730 6.834842 5.941241 7.096674 6.686513 46 H 4.594104 5.578124 4.441516 5.976140 3.856685 47 H 2.673828 8.949025 7.719974 9.129518 8.186900 48 H 2.673286 8.049718 6.655146 8.309855 6.110499 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983805 4.816390 0.000000 39 H 3.172104 4.713901 2.411614 0.000000 40 H 4.945626 6.135921 6.050702 4.946158 0.000000 41 H 4.526598 6.290903 4.766489 2.496798 4.293170 42 H 6.431088 7.187101 4.525686 5.368874 4.686290 43 H 6.811409 5.584015 6.681898 8.357008 9.336774 44 H 7.267925 8.342358 3.680390 4.659985 7.120912 45 H 7.986516 6.708134 7.486738 9.330531 11.168751 46 H 5.554970 4.968883 4.350218 6.025462 9.475615 47 H 9.725695 8.515235 8.840244 10.770709 13.271319 48 H 7.866942 7.239281 6.419506 8.091013 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245795 0.000000 43 H 10.485728 7.604752 0.000000 44 H 5.789349 4.165970 9.320099 0.000000 45 H 11.665527 9.218149 2.251069 10.132438 0.000000 46 H 8.494176 7.927803 4.779867 7.380571 4.288990 47 H 13.217107 11.093242 4.694038 11.288068 2.451717 48 H 10.537373 10.067893 6.327533 8.914859 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713044886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2426 924. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000743 -0.000003603 -0.000002600 2 9 0.000000499 -0.000002514 -0.000000484 3 9 -0.000000344 0.000001702 0.000000510 4 8 -0.000000416 0.000001664 0.000000680 5 7 0.000000047 -0.000001165 0.000003574 6 7 0.000000237 -0.000000209 -0.000001723 7 7 -0.000000228 0.000000407 0.000004204 8 7 0.000000217 -0.000001046 0.000006252 9 7 -0.000000393 0.000002619 -0.000000849 10 6 0.000000036 0.000000122 0.000000258 11 6 0.000000083 -0.000000342 -0.000001756 12 6 0.000000249 -0.000001427 0.000001567 13 6 -0.000000129 0.000000546 0.000000204 14 6 -0.000000132 0.000001186 -0.000003189 15 6 0.000000193 -0.000001291 -0.000001790 16 6 0.000000076 -0.000000838 0.000000031 17 6 -0.000000432 0.000002273 0.000000742 18 6 0.000000208 -0.000001445 -0.000002004 19 6 0.000000164 -0.000000422 0.000000066 20 6 -0.000000584 0.000002688 0.000000798 21 6 0.000000359 -0.000001981 0.000004637 22 6 0.000000718 -0.000003213 -0.000002290 23 6 -0.000000256 0.000001339 0.000000321 24 6 0.000000168 -0.000000599 -0.000001746 25 6 -0.000000349 0.000000427 0.000006083 26 6 0.000000406 -0.000001607 -0.000002105 27 6 -0.000000217 0.000001225 -0.000001109 28 6 0.000000209 -0.000000754 -0.000001913 29 6 -0.000000293 0.000002044 -0.000000809 30 6 -0.000000113 0.000001086 -0.000001309 31 6 -0.000000552 0.000001713 -0.000000935 32 1 0.000000357 -0.000001486 -0.000002255 33 1 0.000000278 -0.000001625 0.000001662 34 1 0.000000498 -0.000002771 0.000001157 35 1 -0.000000375 0.000002312 -0.000002761 36 1 -0.000000263 0.000001801 -0.000003119 37 1 -0.000000063 0.000000788 -0.000004572 38 1 -0.000000368 0.000001811 0.000002104 39 1 -0.000000650 0.000003332 0.000000968 40 1 0.000000286 -0.000001532 -0.000000280 41 1 -0.000000821 0.000004075 0.000001086 42 1 0.000000551 -0.000003292 0.000004247 43 1 0.000000900 -0.000004322 -0.000002611 44 1 -0.000000429 0.000001443 0.000007029 45 1 0.000000631 -0.000003004 -0.000002611 46 1 -0.000000376 0.000001989 -0.000000792 47 1 0.000000341 -0.000001562 -0.000002197 48 1 -0.000000669 0.000003458 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007029 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000079 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 1.96D-11 DEPred=-1.00D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00120 0.00271 0.00316 0.00359 0.00560 Eigenvalues --- 0.00696 0.01022 0.01295 0.01537 0.01593 Eigenvalues --- 0.01848 0.01872 0.02009 0.02118 0.02132 Eigenvalues --- 0.02173 0.02180 0.02203 0.02214 0.02221 Eigenvalues --- 0.02232 0.02238 0.02257 0.02262 0.02271 Eigenvalues --- 0.02294 0.02305 0.02314 0.02339 0.02513 Eigenvalues --- 0.02531 0.02937 0.03016 0.03905 0.04533 Eigenvalues --- 0.04954 0.05035 0.05492 0.05578 0.05676 Eigenvalues --- 0.05694 0.05911 0.06720 0.06800 0.07223 Eigenvalues --- 0.07768 0.08294 0.08470 0.09410 0.12377 Eigenvalues --- 0.14484 0.15120 0.15626 0.15975 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16033 0.16080 0.16113 0.16618 0.17380 Eigenvalues --- 0.18367 0.19225 0.20616 0.21966 0.22327 Eigenvalues --- 0.22755 0.23065 0.23419 0.23901 0.24099 Eigenvalues --- 0.24227 0.24693 0.24856 0.24886 0.25003 Eigenvalues --- 0.25073 0.25819 0.26123 0.26694 0.27531 Eigenvalues --- 0.28538 0.29255 0.29563 0.30472 0.31863 Eigenvalues --- 0.32073 0.32530 0.33919 0.34571 0.34709 Eigenvalues --- 0.34784 0.34817 0.34998 0.35151 0.35398 Eigenvalues --- 0.35516 0.35524 0.35558 0.35632 0.35701 Eigenvalues --- 0.35748 0.35780 0.35799 0.36029 0.36201 Eigenvalues --- 0.36514 0.40679 0.42343 0.42483 0.42854 Eigenvalues --- 0.43423 0.44476 0.45761 0.46121 0.46660 Eigenvalues --- 0.47105 0.47152 0.47709 0.47996 0.48139 Eigenvalues --- 0.48783 0.49562 0.49976 0.51163 0.52590 Eigenvalues --- 0.53232 0.54934 0.55564 0.56722 0.61302 Eigenvalues --- 0.64134 0.66033 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.65863109D-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= 1.19542525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 1.11344 D12 -3.11122 0.00000 0.00000 0.00001 0.00001 -3.11121 D13 2.13488 0.00000 0.00000 0.00003 0.00003 2.13491 D14 -2.05790 0.00000 0.00000 0.00003 0.00003 -2.05787 D15 0.00063 0.00000 0.00000 0.00003 0.00003 0.00067 D16 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D18 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D19 0.02879 -0.00000 0.00000 -0.00002 -0.00002 0.02877 D20 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D21 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11929 D22 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D23 -3.13397 0.00000 0.00000 0.00001 0.00001 -3.13397 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D29 3.13767 -0.00000 0.00000 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1.13917 D48 -3.09707 0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04884 0.00000 0.00000 -0.00000 -0.00000 0.04884 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15569 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12581 -0.00000 0.00000 0.00001 0.00001 1.12582 D55 -0.97758 -0.00000 0.00000 0.00001 0.00001 -0.97757 D56 -3.06614 -0.00000 0.00000 0.00001 0.00001 -3.06613 D57 -1.07461 0.00000 0.00000 0.00001 0.00001 -1.07460 D58 3.10518 0.00000 0.00000 0.00001 0.00001 3.10519 D59 1.01662 0.00000 0.00000 0.00001 0.00001 1.01663 D60 -3.11871 0.00000 0.00000 0.00001 0.00001 -3.11870 D61 1.06108 0.00000 0.00000 0.00001 0.00001 1.06109 D62 -1.02747 0.00000 0.00000 0.00001 0.00001 -1.02746 D63 1.94310 0.00000 0.00000 0.00003 0.00003 1.94312 D64 -1.22961 0.00000 0.00000 0.00003 0.00003 -1.22958 D65 -2.15645 0.00000 0.00000 0.00003 0.00003 -2.15642 D66 0.95402 0.00000 0.00000 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D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 -0.00000 0.00000 -0.00001 -0.00001 3.13862 D88 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03537 -0.00000 0.00000 0.00001 0.00001 -3.03537 D90 0.10682 -0.00000 0.00000 0.00001 0.00001 0.10683 D91 0.11102 0.00000 0.00000 0.00001 0.00001 0.11103 D92 -3.02997 0.00000 0.00000 0.00001 0.00001 -3.02996 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01243 0.00000 0.00000 0.00000 0.00000 0.01244 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12975 -0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.304009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737099 2.564731 2 9 0 -3.544770 -1.107346 1.738470 3 9 0 -7.011355 -1.099619 -1.401385 4 8 0 -0.866047 0.263460 -1.274708 5 7 0 -2.120239 2.042329 0.700304 6 7 0 1.542518 -1.025604 0.240072 7 7 0 -1.828636 2.733610 -0.426366 8 7 0 -3.467544 3.764099 0.718018 9 7 0 8.636013 0.981213 -1.648092 10 6 0 -1.556167 -0.220571 -0.145409 11 6 0 -0.890708 -1.571320 0.260465 12 6 0 -1.423945 0.804101 1.004468 13 6 0 -3.034907 -0.459617 -0.480259 14 6 0 -0.808307 -2.532578 -0.929244 15 6 0 0.475826 -1.395628 0.874108 16 6 0 -3.959173 -0.888785 0.467929 17 6 0 -3.520977 -0.258257 -1.770966 18 6 0 2.648806 -0.981814 1.064800 19 6 0 -5.295039 -1.111707 0.193909 20 6 0 -4.854985 -0.468490 -2.098787 21 6 0 -3.099334 2.671327 1.364243 22 6 0 2.405618 -1.334692 2.360991 23 6 0 -5.718584 -0.891579 -1.105052 24 6 0 3.945430 -0.568350 0.497404 25 6 0 -2.664400 3.753303 -0.371698 26 6 0 5.125020 -0.624115 1.248516 27 6 0 4.006313 -0.107602 -0.821884 28 6 0 6.332197 -0.226225 0.702663 29 6 0 5.208895 0.291918 -1.378902 30 6 0 6.379034 0.235018 -0.616882 31 6 0 7.627742 0.647684 -1.187527 32 1 0 -1.534395 -2.011852 1.025333 33 1 0 -0.367340 1.031230 1.152839 34 1 0 -1.840854 0.414389 1.931282 35 1 0 -0.152131 -2.126641 -1.698670 36 1 0 -1.796706 -2.698752 -1.361670 37 1 0 -0.410338 -3.496133 -0.604019 38 1 0 -1.061903 1.216670 -1.354030 39 1 0 -2.822836 0.065020 -2.532463 40 1 0 -5.975419 -1.444142 0.967269 41 1 0 -5.224046 -0.310156 -3.104685 42 1 0 -3.501583 2.306791 2.298566 43 1 0 3.091889 -1.375296 3.193037 44 1 0 -2.689547 4.510773 -1.142126 45 1 0 5.107744 -0.987406 2.269352 46 1 0 3.094570 -0.065958 -1.403998 47 1 0 7.240181 -0.273865 1.292372 48 1 0 5.246014 0.649085 -2.401539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418641 0.000000 3 F 8.739289 4.677174 0.000000 4 O 4.621164 4.258393 6.295938 0.000000 5 N 5.098869 3.609367 6.181582 2.939055 0.000000 6 N 2.557018 5.303996 8.710259 3.123689 4.799980 7 N 5.965173 4.731234 6.519577 2.783506 1.353620 8 N 7.173649 4.977777 6.380142 4.795124 2.186329 9 N 9.344850 12.814147 15.787047 9.536443 11.060646 10 C 3.868223 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392443 3.842351 12 C 3.690281 2.947929 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913774 14 C 3.907555 4.078751 6.383893 2.817890 5.030543 15 C 1.746420 4.122550 7.830924 3.028301 4.311532 16 C 5.224229 1.354168 3.585332 3.732543 3.468012 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534895 6.231370 9.970689 4.402067 5.658805 19 C 6.523378 2.334337 2.343256 4.864554 4.503747 20 C 7.400924 4.104795 2.352579 4.138415 4.649512 21 C 5.974345 3.823196 6.096937 4.213011 1.339807 22 C 1.715954 5.987181 10.143477 5.145502 5.886046 23 C 7.484976 3.585756 1.342516 4.990993 4.981488 24 C 3.981275 7.611429 11.132779 5.194478 6.606750 25 C 7.101077 5.371570 6.595993 4.028462 2.091107 26 C 4.702331 8.697058 12.431399 6.561047 7.739783 27 C 4.972722 8.035779 11.077406 4.907406 6.668875 28 C 6.075434 9.970142 13.536625 7.480943 8.751572 29 C 6.288947 9.396946 12.299243 6.075902 7.816856 30 C 6.760020 10.287444 13.479585 7.274939 8.788571 31 C 8.189622 11.681893 14.744557 8.502923 10.026569 32 H 2.768343 2.316959 6.059556 3.303622 4.109165 33 H 3.302354 3.874601 7.430175 2.594449 2.073587 34 H 3.426763 2.292637 6.335059 3.354312 2.059989 35 H 4.375178 4.935878 6.942053 2.530217 5.197002 36 H 4.777775 3.898611 5.454482 3.106185 5.180179 37 H 3.805467 4.584563 7.067708 3.846041 5.941345 38 H 5.231105 4.596655 6.384624 0.976351 2.453992 39 H 6.480295 4.487371 4.492150 2.334598 3.854112 40 H 6.918745 2.572205 2.608138 5.835071 5.204726 41 H 8.358692 5.187642 2.592095 4.761302 5.444790 42 H 5.873661 3.460044 6.132843 4.887693 2.128966 43 H 2.451548 6.799471 11.102263 6.189631 6.712686 44 H 8.037861 6.371225 7.086730 4.624111 3.132391 45 H 4.431611 8.669614 12.663311 7.057705 7.992805 46 H 4.903112 7.418924 10.158651 3.976396 6.005597 47 H 6.773651 10.826304 14.527370 8.519950 9.660888 48 H 7.111387 9.874341 12.421811 6.227018 8.113214 6 7 8 9 10 6 N 0.000000 7 N 5.093182 0.000000 8 N 6.947690 2.248898 0.000000 9 N 7.609872 10.680468 12.642746 0.000000 10 C 3.224674 2.979993 4.502939 10.372216 0.000000 11 C 2.493755 4.459133 5.942737 10.045718 1.559517 12 C 3.568196 2.435994 3.608315 10.405297 1.545850 13 C 4.668195 3.413897 4.411668 11.817369 1.534908 14 C 3.027318 5.387642 7.030871 10.102409 2.553246 15 C 1.294894 4.904323 6.495946 8.865637 2.559135 16 C 5.508107 4.296592 4.685464 12.907872 2.568488 17 C 5.502007 3.690967 4.730459 12.220630 2.550360 18 C 1.380567 6.006282 7.749431 6.860023 4.441384 19 C 6.838255 5.214131 5.233346 14.207304 3.858552 20 C 6.834375 4.712667 5.270123 13.576148 3.841790 21 C 6.039689 2.196551 1.321868 12.233112 3.608807 22 C 2.310579 6.499950 7.949281 7.762344 4.818615 23 C 7.385860 5.360439 5.483256 14.486432 4.323990 24 C 2.459529 6.715365 8.589003 5.385710 5.549930 25 C 6.396122 1.319570 1.353749 11.705256 4.131714 26 C 3.743324 7.901448 9.662816 4.826437 6.836968 27 C 2.835624 6.501965 8.556863 4.827242 5.604602 28 C 4.877911 8.754114 10.581013 3.505928 7.933822 29 C 4.218917 7.509728 9.577771 3.506099 6.895666 30 C 5.071038 8.581672 10.544736 2.591169 7.962239 31 C 6.470540 9.713575 11.681118 1.157572 9.283537 32 H 3.325164 4.971259 6.098616 10.933565 2.140047 33 H 2.951485 2.743606 4.155587 9.429109 2.160037 34 H 4.047342 3.307181 3.916464 11.085935 2.190175 35 H 2.800507 5.296363 7.178659 9.321631 2.831437 36 H 4.063917 5.512383 6.991798 11.066427 2.771016 37 H 3.260315 6.391621 7.987819 10.147571 3.500365 38 H 3.788398 1.936375 4.070612 9.705230 1.941835 39 H 5.285142 3.541956 4.966333 11.529387 2.717359 40 H 7.564613 6.049103 5.785960 15.040493 4.718577 41 H 7.581929 5.288356 5.856441 13.996090 4.713669 42 H 6.386330 3.225862 2.150125 12.831778 4.018111 43 H 3.353033 7.361708 8.692828 7.728323 5.838068 44 H 7.104387 2.100426 2.150102 11.873589 4.966247 45 H 4.102471 8.320229 9.925673 5.627656 7.129292 46 H 2.456166 5.747286 7.888829 5.644798 4.820509 47 H 5.842586 9.707852 11.458203 3.488537 8.913237 48 H 4.847533 7.635262 9.765298 3.488565 7.219148 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531736 3.905340 3.075142 0.000000 15 C 1.508258 2.909456 3.877586 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818652 4.482308 17 C 3.573396 3.637195 1.393821 3.638627 4.925898 18 C 3.677313 4.447520 5.913078 4.281671 2.220235 19 C 4.428747 4.394621 2.447022 4.838502 5.817746 20 C 4.743184 4.798095 2.435651 4.690830 6.173754 21 C 4.908809 2.534344 3.634439 6.131029 5.437106 22 C 3.915862 4.591312 6.199821 4.752883 2.436930 23 C 5.063109 5.076350 2.789100 5.180213 6.522413 24 C 4.944726 5.565153 7.049309 5.337746 3.586703 25 C 5.647762 3.482866 4.230574 6.577859 6.158290 26 C 6.169476 6.707332 8.342670 6.602215 4.727622 27 C 5.224439 5.801247 7.058286 5.391901 4.123073 28 C 7.360379 7.830096 9.444385 7.679139 5.974443 29 C 6.585160 7.066637 8.326622 6.662334 5.506887 30 C 7.541999 7.989938 9.440523 7.708115 6.303167 31 C 8.921024 9.314632 10.743298 9.019296 7.718508 32 H 1.092440 2.818196 2.632067 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150933 2.584232 34 H 2.763593 1.088427 2.829343 4.234782 3.124225 35 H 2.166123 4.184939 3.545968 1.089664 2.747344 36 H 2.173305 4.243529 2.706244 1.091575 3.444015 37 H 2.164022 4.701770 4.015483 1.092057 2.717033 38 H 3.226266 2.421529 2.732428 3.781747 3.762089 39 H 3.769771 3.874664 2.128794 3.657342 4.961794 40 H 5.135176 5.076603 3.422168 5.610749 6.452101 41 H 5.629617 5.706792 3.420860 5.400967 7.035452 42 H 5.100026 2.872167 3.948755 6.410303 5.617541 43 H 4.949695 5.471048 7.202027 5.791721 3.495944 44 H 6.495763 4.466434 5.026144 7.293365 6.997882 45 H 6.352795 6.890021 8.610556 6.900596 4.854689 46 H 4.573729 5.193717 6.211180 4.641342 3.716935 47 H 8.298168 8.735673 10.428526 8.649597 6.869483 48 H 7.048108 7.490880 8.572876 6.996102 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635532 6.828713 0.000000 19 C 1.381782 2.781440 7.992496 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770557 4.311587 6.817346 4.527930 4.993330 22 C 6.655304 7.304541 1.365202 8.002880 8.564828 23 C 2.360044 2.382019 8.644629 1.383889 1.382865 24 C 7.911149 7.809539 1.474491 9.261404 9.175918 25 C 4.891870 4.334085 7.260510 5.559541 5.060142 26 C 9.121509 9.165391 2.508653 10.484635 10.527542 27 C 8.106961 7.588382 2.483274 9.410377 8.960096 28 C 10.315346 10.158981 3.777489 11.671997 11.535157 29 C 9.426468 8.755973 3.761399 10.713380 10.118208 30 C 10.455537 9.979251 4.268880 11.779432 11.353156 31 C 11.804994 11.200673 5.702460 13.114957 12.565616 32 H 2.729748 3.852388 4.308330 3.955245 4.813357 33 H 4.129990 4.489637 3.627290 5.458382 5.741183 34 H 2.885643 4.120912 4.780922 4.156781 5.109395 35 H 4.551923 3.852948 4.097883 5.573279 5.002638 36 H 3.361499 3.016066 5.347729 4.144499 3.856226 37 H 4.532280 4.639146 4.297106 5.493858 5.581741 38 H 4.018290 2.897635 4.945041 5.073155 4.216859 39 H 3.347142 1.082491 6.631367 3.863881 2.145305 40 H 2.150119 3.863748 8.637159 1.082366 3.407047 41 H 3.833835 2.163779 8.934065 3.395327 1.083100 42 H 3.711108 4.810503 7.082682 4.396839 5.373136 43 H 7.574983 8.343806 2.209195 8.910937 9.590542 44 H 5.775765 4.881636 7.971012 6.339232 5.513383 45 H 9.244664 9.555661 2.738129 10.608525 10.890632 46 H 7.344143 6.628507 2.670667 8.604210 7.990005 47 H 11.246482 11.188691 4.651205 12.611120 12.563076 48 H 9.763932 8.836347 4.628264 10.997752 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064799 8.843782 0.000000 24 C 7.802283 2.535992 9.801301 0.000000 25 C 2.091251 7.685074 5.607208 7.944928 0.000000 26 C 8.860775 3.022857 11.099305 1.399540 9.080856 27 C 7.936739 3.768112 9.760555 1.398756 7.720600 28 C 9.888745 4.404176 12.203764 2.419884 9.895941 29 C 9.067144 4.948840 10.994792 2.420109 8.659355 30 C 9.984985 5.207662 12.159765 2.794542 9.706809 31 C 11.210568 6.617581 13.435050 4.228139 10.781403 32 H 4.949349 4.215001 4.827110 5.691299 6.038677 33 H 3.193494 3.840119 6.118094 4.646314 3.874323 34 H 2.645577 4.612641 5.095260 6.041760 4.138876 35 H 6.409987 4.863139 5.732640 4.903164 6.530397 36 H 6.161590 5.777403 4.325836 6.400538 6.584979 37 H 7.010158 4.625227 5.933988 5.362626 7.595333 38 H 3.695425 5.686346 5.117752 5.629164 3.157132 39 H 4.696127 7.296700 3.367186 7.442491 4.277551 40 H 5.036521 8.496836 2.160048 9.970508 6.306276 41 H 5.777106 9.441137 2.140363 9.854998 5.525640 42 H 1.080579 6.939692 5.170037 8.183436 3.150172 43 H 7.619114 1.079313 9.814886 2.940430 8.493805 44 H 3.135821 8.508936 6.193695 8.515190 1.080719 45 H 9.031150 2.725892 11.340422 2.160180 9.479224 46 H 7.315760 4.032305 8.856789 2.142823 6.986998 47 H 10.751042 5.063625 13.193135 3.402070 10.820718 48 H 9.376323 5.889390 11.147957 3.402579 8.736766 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143112 8.073156 7.520616 8.388543 33 H 5.737190 4.932070 6.831372 6.168524 7.019931 34 H 7.075879 6.483962 8.289671 7.789177 8.607664 35 H 6.228307 4.705096 7.171087 5.890015 7.028785 36 H 7.682934 6.378123 8.743793 7.617273 8.718052 37 H 6.505425 5.571033 7.606674 6.820964 7.747078 38 H 6.959867 5.265329 7.809267 6.338666 7.541523 39 H 8.828314 7.042241 9.714190 8.117320 9.400679 40 H 11.134240 10.228508 12.370560 11.558863 12.568279 41 H 11.231745 9.510611 12.167567 10.591840 11.879303 42 H 9.171210 8.481451 10.279412 9.667260 10.508029 43 H 2.911882 4.308458 4.245223 5.306971 5.283362 44 H 9.651409 8.140423 10.355397 8.957688 10.039777 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144413 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339411 3.261690 0.000000 34 H 9.971746 2.607931 1.776995 0.000000 35 H 8.275541 3.056800 4.260231 4.741853 0.000000 36 H 10.002459 2.497683 4.720022 4.531791 1.773557 37 H 9.062143 2.474143 4.856481 4.875070 1.772129 38 H 8.709845 4.038313 2.607911 3.470404 3.481980 39 H 10.552864 4.316409 4.532601 4.583816 3.554047 40 H 13.930718 4.477539 6.132899 4.634446 6.440786 41 H 13.029252 5.793646 6.596470 6.109985 5.567837 42 H 11.779956 4.913413 3.572566 2.544426 6.844855 43 H 6.622368 5.148461 4.681884 5.396939 5.917515 44 H 11.016895 6.969712 4.771450 5.191001 7.127656 45 H 4.579729 6.834843 5.941215 7.096642 6.686504 46 H 4.594104 5.578124 4.441403 5.976056 3.856723 47 H 2.673827 8.949028 7.719917 9.129463 8.186904 48 H 2.673286 8.049720 6.655028 8.309761 6.110536 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816385 0.000000 39 H 3.172087 4.713900 2.411615 0.000000 40 H 4.945670 6.135938 6.050702 4.946158 0.000000 41 H 4.526605 6.290911 4.766489 2.496798 4.293169 42 H 6.431127 7.187121 4.525689 5.368899 4.686332 43 H 6.811405 5.584011 6.681923 8.357023 9.336748 44 H 7.267917 8.342355 3.680386 4.659992 7.120922 45 H 7.986516 6.708144 7.486747 9.330548 11.168730 46 H 5.554995 4.968948 4.350161 6.025470 9.475601 47 H 9.725705 8.515266 8.840234 10.770725 13.271297 48 H 7.866972 7.239353 6.419443 8.091021 11.901724 41 42 43 44 45 41 H 0.000000 42 H 6.245831 0.000000 43 H 10.485733 7.604717 0.000000 44 H 5.789359 4.165970 9.320110 0.000000 45 H 11.665539 9.218085 2.251072 10.132418 0.000000 46 H 8.494194 7.927683 4.779864 7.380451 4.288989 47 H 13.217124 11.093138 4.694040 11.288004 2.451718 48 H 10.537396 10.067743 6.327532 8.914701 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745626 0.0626627 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7724597944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 0.000001 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3040 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000686 -0.000003510 -0.000002389 2 9 0.000000507 -0.000002573 -0.000000346 3 9 -0.000000432 0.000001659 0.000000410 4 8 -0.000000141 0.000001710 0.000000627 5 7 0.000000203 -0.000000814 0.000003621 6 7 -0.000000221 -0.000000455 -0.000001587 7 7 -0.000000236 0.000000529 0.000004523 8 7 0.000000003 -0.000001301 0.000006282 9 7 -0.000000680 0.000002401 -0.000000768 10 6 -0.000000110 0.000000039 0.000000341 11 6 0.000000203 -0.000000472 -0.000001913 12 6 0.000000238 -0.000001539 0.000001602 13 6 -0.000000159 0.000000466 0.000000351 14 6 -0.000000244 0.000001274 -0.000003123 15 6 0.000000485 -0.000001090 -0.000002072 16 6 0.000000327 -0.000000722 -0.000000231 17 6 -0.000000506 0.000002284 0.000000642 18 6 0.000000523 -0.000001383 -0.000001786 19 6 -0.000000164 -0.000000500 -0.000000163 20 6 -0.000000526 0.000002713 0.000000727 21 6 0.000000187 -0.000002071 0.000004465 22 6 0.000000634 -0.000003192 -0.000002450 23 6 -0.000000088 0.000001305 0.000000678 24 6 0.000000146 -0.000000588 -0.000001658 25 6 -0.000000070 0.000000416 0.000005927 26 6 0.000000412 -0.000001518 -0.000002166 27 6 -0.000000175 0.000001289 -0.000001265 28 6 0.000000038 -0.000000811 -0.000001913 29 6 -0.000000434 0.000001979 -0.000000810 30 6 -0.000000194 0.000000978 -0.000001225 31 6 -0.000000053 0.000002008 -0.000001117 32 1 0.000000378 -0.000001536 -0.000002171 33 1 0.000000268 -0.000001645 0.000001587 34 1 0.000000499 -0.000002662 0.000001206 35 1 -0.000000404 0.000002289 -0.000002752 36 1 -0.000000302 0.000001782 -0.000003124 37 1 -0.000000043 0.000000772 -0.000004610 38 1 -0.000000429 0.000001828 0.000002006 39 1 -0.000000697 0.000003393 0.000000967 40 1 0.000000371 -0.000001561 -0.000000225 41 1 -0.000000807 0.000004085 0.000001071 42 1 0.000000549 -0.000003240 0.000004235 43 1 0.000000937 -0.000004341 -0.000002580 44 1 -0.000000498 0.000001495 0.000007081 45 1 0.000000648 -0.000003010 -0.000002520 46 1 -0.000000332 0.000001995 -0.000000824 47 1 0.000000373 -0.000001590 -0.000002122 48 1 -0.000000673 0.000003434 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007081 RMS 0.000001922 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 0.000000065 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= 4.55D-11 DEPred=-4.30D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 Eigenvalues --- 0.00118 0.00220 0.00296 0.00355 0.00563 Eigenvalues --- 0.00744 0.01019 0.01296 0.01537 0.01597 Eigenvalues --- 0.01840 0.01855 0.02015 0.02115 0.02127 Eigenvalues --- 0.02173 0.02181 0.02198 0.02214 0.02222 Eigenvalues --- 0.02233 0.02238 0.02254 0.02260 0.02270 Eigenvalues --- 0.02287 0.02305 0.02315 0.02337 0.02513 Eigenvalues --- 0.02533 0.02842 0.03030 0.03924 0.04513 Eigenvalues --- 0.04954 0.05096 0.05514 0.05593 0.05683 Eigenvalues --- 0.05745 0.05920 0.06729 0.06872 0.07222 Eigenvalues --- 0.07775 0.08277 0.08556 0.09399 0.12713 Eigenvalues --- 0.14923 0.15184 0.15556 0.15971 0.15992 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16010 Eigenvalues --- 0.16022 0.16088 0.16114 0.16638 0.17344 Eigenvalues --- 0.18271 0.19217 0.20639 0.21982 0.22321 Eigenvalues --- 0.22781 0.23137 0.23368 0.23966 0.24109 Eigenvalues --- 0.24224 0.24692 0.24862 0.24867 0.25013 Eigenvalues --- 0.25117 0.25817 0.26135 0.26721 0.27618 Eigenvalues --- 0.28520 0.29285 0.29556 0.30853 0.32053 Eigenvalues --- 0.32349 0.32596 0.34182 0.34570 0.34707 Eigenvalues --- 0.34787 0.34814 0.35012 0.35134 0.35451 Eigenvalues --- 0.35515 0.35545 0.35580 0.35633 0.35703 Eigenvalues --- 0.35746 0.35782 0.35801 0.36046 0.36233 Eigenvalues --- 0.36549 0.40695 0.42399 0.42843 0.42984 Eigenvalues --- 0.43530 0.44298 0.45589 0.46195 0.46635 Eigenvalues --- 0.47051 0.47162 0.47716 0.47970 0.48151 Eigenvalues --- 0.48825 0.49657 0.49892 0.51475 0.52687 Eigenvalues --- 0.53137 0.55222 0.55802 0.56796 0.61571 Eigenvalues --- 0.64220 0.66669 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.31240383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50088 0.49912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 -0.00000 0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 -0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98291 0.00000 -0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 -0.00000 0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 -0.00000 -0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 2.07510 A74 2.09928 -0.00000 -0.00000 0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 -0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 -0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 -0.00000 0.00000 0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D1 0.00661 0.00000 -0.00000 0.00000 0.00000 0.00661 D2 3.12055 0.00000 -0.00000 0.00000 0.00000 3.12056 D3 -0.00440 -0.00000 -0.00000 0.00000 0.00000 -0.00440 D4 3.13182 0.00000 0.00000 0.00000 0.00000 3.13182 D5 -2.81662 -0.00000 -0.00000 0.00000 0.00000 -2.81662 D6 -0.73525 -0.00000 -0.00000 0.00000 0.00000 -0.73525 D7 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D61 1.06109 -0.00000 -0.00000 0.00000 -0.00000 1.06109 D62 -1.02746 -0.00000 -0.00000 0.00000 -0.00000 -1.02747 D63 1.94312 -0.00000 -0.00001 0.00001 -0.00001 1.94312 D64 -1.22958 -0.00000 -0.00002 0.00001 -0.00001 -1.22959 D65 -2.15642 -0.00000 -0.00001 0.00001 -0.00001 -2.15643 D66 0.95406 -0.00000 -0.00002 0.00001 -0.00001 0.95405 D67 -0.09502 -0.00000 -0.00001 0.00001 -0.00001 -0.09503 D68 3.01546 -0.00000 -0.00002 0.00001 -0.00001 3.01545 D69 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D71 3.13654 -0.00000 0.00000 -0.00000 0.00000 3.13654 D72 -0.00405 0.00000 0.00000 -0.00000 0.00000 -0.00405 D73 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14104 D74 0.00759 -0.00000 -0.00000 0.00000 0.00000 0.00759 D75 0.00350 0.00000 -0.00000 0.00000 -0.00000 0.00350 D76 -3.12994 -0.00000 -0.00000 -0.00000 -0.00000 -3.12994 D77 -3.13901 0.00000 -0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 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-3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.998162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737087 2.564732 2 9 0 -3.544773 -1.107356 1.738464 3 9 0 -7.011350 -1.099618 -1.401399 4 8 0 -0.866045 0.263471 -1.274701 5 7 0 -2.120248 2.042328 0.700318 6 7 0 1.542521 -1.025602 0.240070 7 7 0 -1.828642 2.733618 -0.426346 8 7 0 -3.467566 3.764088 0.718032 9 7 0 8.636022 0.981188 -1.648103 10 6 0 -1.556167 -0.220566 -0.145405 11 6 0 -0.890706 -1.571315 0.260464 12 6 0 -1.423951 0.804101 1.004477 13 6 0 -3.034906 -0.459614 -0.480260 14 6 0 -0.808305 -2.532569 -0.929248 15 6 0 0.475829 -1.395622 0.874107 16 6 0 -3.959173 -0.888789 0.467924 17 6 0 -3.520973 -0.258248 -1.770968 18 6 0 2.648808 -0.981809 1.064798 19 6 0 -5.295038 -1.111712 0.193899 20 6 0 -4.854980 -0.468481 -2.098792 21 6 0 -3.099353 2.671315 1.364253 22 6 0 2.405620 -1.334682 2.360991 23 6 0 -5.718581 -0.891577 -1.105062 24 6 0 3.945433 -0.568351 0.497401 25 6 0 -2.664414 3.753305 -0.371677 26 6 0 5.125018 -0.624085 1.248524 27 6 0 4.006323 -0.107640 -0.821900 28 6 0 6.332196 -0.226201 0.702669 29 6 0 5.208907 0.291874 -1.378919 30 6 0 6.379040 0.235005 -0.616889 31 6 0 7.627750 0.647664 -1.187536 32 1 0 -1.534391 -2.011851 1.025332 33 1 0 -0.367347 1.031233 1.152851 34 1 0 -1.840860 0.414383 1.931289 35 1 0 -0.152132 -2.126629 -1.698674 36 1 0 -1.796704 -2.698745 -1.361671 37 1 0 -0.410333 -3.496125 -0.604027 38 1 0 -1.061903 1.216682 -1.354019 39 1 0 -2.822831 0.065035 -2.532461 40 1 0 -5.975419 -1.444152 0.967257 41 1 0 -5.224039 -0.310142 -3.104690 42 1 0 -3.501606 2.306770 2.298571 43 1 0 3.091890 -1.375286 3.193037 44 1 0 -2.689560 4.510780 -1.142101 45 1 0 5.107737 -0.987344 2.269370 46 1 0 3.094585 -0.066019 -1.404022 47 1 0 7.240176 -0.273816 1.292386 48 1 0 5.246031 0.649012 -2.401567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418642 0.000000 3 F 8.739291 4.677174 0.000000 4 O 4.621157 4.258393 6.295938 0.000000 5 N 5.098860 3.609367 6.181579 2.939057 0.000000 6 N 2.557018 5.304001 8.710259 3.123689 4.799989 7 N 5.965163 4.731235 6.519578 2.783509 1.353620 8 N 7.173642 4.977771 6.380128 4.795124 2.186329 9 N 9.344851 12.814156 15.787048 9.536447 11.060670 10 C 3.868218 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359762 2.392442 3.842351 12 C 3.690274 2.947930 6.374278 2.407944 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913774 14 C 3.907559 4.078747 6.383890 2.817892 5.030543 15 C 1.746420 4.122553 7.830926 3.028299 4.311534 16 C 5.224229 1.354168 3.585332 3.732543 3.468011 17 C 6.263108 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231375 9.970691 4.402065 5.658812 19 C 6.523381 2.334337 2.343256 4.864554 4.503745 20 C 7.400924 4.104795 2.352579 4.138415 4.649510 21 C 5.974338 3.823190 6.096924 4.213010 1.339807 22 C 1.715954 5.987185 10.143479 5.145497 5.886044 23 C 7.484977 3.585755 1.342516 4.990993 4.981485 24 C 3.981276 7.611435 11.132780 5.194478 6.606762 25 C 7.101068 5.371569 6.595987 4.028464 2.091107 26 C 4.702330 8.697061 12.431398 6.561041 7.739778 27 C 4.972723 8.035791 11.077408 4.907416 6.668911 28 C 6.075434 9.970146 13.536624 7.480939 8.751573 29 C 6.288948 9.396958 12.299245 6.075912 7.816893 30 C 6.760021 10.287452 13.479586 7.274943 8.788592 31 C 8.189623 11.681902 14.744558 8.502926 10.026592 32 H 2.768342 2.316960 6.059560 3.303623 4.109164 33 H 3.302345 3.874602 7.430175 2.594449 2.073587 34 H 3.426756 2.292638 6.335059 3.354312 2.059989 35 H 4.375183 4.935873 6.942046 2.530218 5.197003 36 H 4.777778 3.898603 5.454477 3.106190 5.180179 37 H 3.805474 4.584560 7.067706 3.846042 5.941345 38 H 5.231096 4.596656 6.384623 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334598 3.854111 40 H 6.918748 2.572204 2.608138 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761303 5.444788 42 H 5.873656 3.460035 6.132826 4.887691 2.128966 43 H 2.451548 6.799475 11.102266 6.189625 6.712683 44 H 8.037852 6.371224 7.086725 4.624113 3.132392 45 H 4.431611 8.669613 12.663311 7.057695 7.992785 46 H 4.903114 7.418940 10.158655 3.976415 6.005652 47 H 6.773650 10.826305 14.527368 8.519943 9.660880 48 H 7.111388 9.874356 12.421813 6.227034 8.113266 6 7 8 9 10 6 N 0.000000 7 N 5.093190 0.000000 8 N 6.947701 2.248898 0.000000 9 N 7.609872 10.680491 12.642783 0.000000 10 C 3.224677 2.979995 4.502936 10.372223 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568205 2.435994 3.608315 10.405315 1.545850 13 C 4.668196 3.413900 4.411661 11.817374 1.534908 14 C 3.027316 5.387646 7.030867 10.102403 2.553246 15 C 1.294894 4.904324 6.495947 8.865637 2.559135 16 C 5.508109 4.296593 4.685455 12.907877 2.568488 17 C 5.502007 3.690969 4.730450 12.220631 2.550360 18 C 1.380567 6.006286 7.749440 6.860023 4.441385 19 C 6.838257 5.214132 5.233335 14.207309 3.858552 20 C 6.834375 4.712668 5.270110 13.576147 3.841790 21 C 6.039700 2.196551 1.321868 12.233145 3.608804 22 C 2.310579 6.499945 7.949281 7.762345 4.818613 23 C 7.385861 5.360440 5.483243 14.486433 4.323990 24 C 2.459529 6.715374 8.589020 5.385711 5.549933 25 C 6.396131 1.319570 1.353749 11.705287 4.131714 26 C 3.743325 7.901439 9.662814 4.826437 6.836966 27 C 2.835623 6.502002 8.556908 4.827242 5.604614 28 C 4.877912 8.754112 10.581019 3.505928 7.933822 29 C 4.218916 7.509767 9.577820 3.506099 6.895678 30 C 5.071038 8.581691 10.544766 2.591169 7.962245 31 C 6.470540 9.713597 11.681152 1.157571 9.283544 32 H 3.325163 4.971260 6.098611 10.933565 2.140047 33 H 2.951497 2.743604 4.155589 9.429130 2.160037 34 H 4.047350 3.307181 3.916463 11.085953 2.190176 35 H 2.800507 5.296367 7.178657 9.321627 2.831437 36 H 4.063916 5.512388 6.991792 11.066423 2.771017 37 H 3.260310 6.391624 7.987815 10.147559 3.500365 38 H 3.788401 1.936378 4.070613 9.705240 1.941835 39 H 5.285142 3.541958 4.966324 11.529386 2.717359 40 H 7.564615 6.049104 5.785949 15.040498 4.718577 41 H 7.581929 5.288357 5.856428 13.996087 4.713669 42 H 6.386341 3.225862 2.150125 12.831813 4.018107 43 H 3.353033 7.361702 8.692829 7.728324 5.838065 44 H 7.104396 2.100426 2.150102 11.873620 4.966248 45 H 4.102473 8.320204 9.925652 5.627656 7.129285 46 H 2.456164 5.747345 7.888894 5.644797 4.820528 47 H 5.842587 9.707840 11.458197 3.488538 8.913233 48 H 4.847532 7.635318 9.765366 3.488565 7.219164 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075140 0.000000 15 C 1.508258 2.909457 3.877587 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818647 4.482310 17 C 3.573397 3.637194 1.393821 3.638626 4.925898 18 C 3.677313 4.447525 5.913079 4.281672 2.220235 19 C 4.428748 4.394621 2.447022 4.838498 5.817748 20 C 4.743185 4.798094 2.435651 4.690828 6.173754 21 C 4.908806 2.534344 3.634432 6.131024 5.437108 22 C 3.915862 4.591311 6.199820 4.752885 2.436930 23 C 5.063110 5.076350 2.789100 5.180210 6.522414 24 C 4.944727 5.565163 7.049311 5.337744 3.586703 25 C 5.647762 3.482866 4.230572 6.577860 6.158291 26 C 6.169477 6.707329 8.342668 6.602222 4.727623 27 C 5.224438 5.801276 7.058294 5.391888 4.123073 28 C 7.360380 7.830097 9.444385 7.679144 5.974443 29 C 6.585160 7.066665 8.326630 6.662321 5.506886 30 C 7.541999 7.989954 9.440527 7.708111 6.303167 31 C 8.921024 9.314649 10.743302 9.019292 7.718508 32 H 1.092440 2.818194 2.632069 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150935 2.584235 34 H 2.763593 1.088427 2.829343 4.234781 3.124228 35 H 2.166123 4.184941 3.545964 1.089664 2.747346 36 H 2.173305 4.243529 2.706241 1.091575 3.444015 37 H 2.164023 4.701771 4.015482 1.092057 2.717034 38 H 3.226266 2.421530 2.732428 3.781749 3.762087 39 H 3.769772 3.874664 2.128794 3.657343 4.961793 40 H 5.135176 5.076602 3.422168 5.610744 6.452103 41 H 5.629618 5.706791 3.420859 5.400966 7.035452 42 H 5.100022 2.872168 3.948746 6.410296 5.617544 43 H 4.949695 5.471046 7.202027 5.791723 3.495944 44 H 6.495764 4.466434 5.026143 7.293367 6.997883 45 H 6.352798 6.890005 8.610552 6.900611 4.854691 46 H 4.573727 5.193760 6.211193 4.641318 3.716934 47 H 8.298169 8.735667 10.428524 8.649606 6.869483 48 H 7.048107 7.490918 8.572887 6.996083 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635535 6.828712 0.000000 19 C 1.381782 2.781440 7.992498 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770548 4.311578 6.817356 4.527919 4.993318 22 C 6.655306 7.304539 1.365202 8.002883 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911153 7.809538 1.474491 9.261407 9.175918 25 C 4.891867 4.334081 7.260516 5.559537 5.060137 26 C 9.121509 9.165388 2.508653 10.484636 10.527540 27 C 8.106970 7.588386 2.483274 9.410384 8.960098 28 C 10.315348 10.158979 3.777489 11.671998 11.535154 29 C 9.426477 8.755977 3.761400 10.713387 10.118210 30 C 10.455543 9.979252 4.268880 11.779436 11.353155 31 C 11.804999 11.200674 5.702460 13.114961 12.565616 32 H 2.729750 3.852392 4.308329 3.955249 4.813361 33 H 4.129990 4.489636 3.627297 5.458383 5.741182 34 H 2.885644 4.120912 4.780929 4.156782 5.109396 35 H 4.551917 3.852942 4.097885 5.573273 5.002632 36 H 3.361492 3.016066 5.347729 4.144492 3.856225 37 H 4.532277 4.639146 4.297104 5.493855 5.581741 38 H 4.018290 2.897635 4.945039 5.073155 4.216858 39 H 3.347142 1.082491 6.631365 3.863881 2.145306 40 H 2.150119 3.863748 8.637162 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711096 4.810493 7.082694 4.396824 5.373123 43 H 7.574985 8.343805 2.209195 8.910940 9.590542 44 H 5.775763 4.881633 7.971017 6.339229 5.513379 45 H 9.244662 9.555656 2.738130 10.608524 10.890629 46 H 7.344156 6.628515 2.670667 8.604220 7.990010 47 H 11.246481 11.188687 4.651205 12.611119 12.563072 48 H 9.763943 8.836353 4.628264 10.997760 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064787 8.843783 0.000000 24 C 7.802300 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607202 7.944941 0.000000 26 C 8.860775 3.022856 11.099304 1.399540 9.080850 27 C 7.936781 3.768113 9.760558 1.398756 7.720643 28 C 9.888752 4.404176 12.203763 2.419884 9.895942 29 C 9.067189 4.948841 10.994796 2.420110 8.659400 30 C 9.985012 5.207663 12.159767 2.794542 9.706834 31 C 11.210599 6.617582 13.435052 4.228139 10.781432 32 H 4.949344 4.215001 4.827114 5.691299 6.038676 33 H 3.193496 3.840117 6.118094 4.646327 3.874323 34 H 2.645576 4.612641 5.095260 6.041770 4.138876 35 H 6.409984 4.863143 5.732633 4.903164 6.530398 36 H 6.161583 5.777405 4.325832 6.400537 6.584979 37 H 7.010154 4.625230 5.933986 5.362621 7.595334 38 H 3.695425 5.686340 5.117752 5.629166 3.157134 39 H 4.696119 7.296696 3.367186 7.442489 4.277548 40 H 5.036510 8.496840 2.160048 9.970512 6.306271 41 H 5.777095 9.441136 2.140363 9.854997 5.525635 42 H 1.080579 6.939697 5.170021 8.183455 3.150172 43 H 7.619115 1.079313 9.814888 2.940430 8.493802 44 H 3.135821 8.508933 6.193690 8.515203 1.080719 45 H 9.031132 2.725890 11.340420 2.160180 9.479199 46 H 7.315819 4.032307 8.856795 2.142823 6.987062 47 H 10.751038 5.063624 13.193133 3.402070 10.820707 48 H 9.376383 5.889392 11.147962 3.402579 8.736832 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143110 8.073156 7.520614 8.388543 33 H 5.737186 4.932105 6.831374 6.168558 7.019950 34 H 7.075877 6.483988 8.289674 7.789204 8.607679 35 H 6.228317 4.705083 7.171094 5.890003 7.028783 36 H 7.682941 6.378112 8.743798 7.617262 8.718050 37 H 6.505434 5.571010 7.606678 6.820942 7.747069 38 H 6.959859 5.265348 7.809262 6.338686 7.541530 39 H 8.828309 7.042243 9.714186 8.117323 9.400678 40 H 11.134241 10.228515 12.370562 11.558870 12.568283 41 H 11.231741 9.510611 12.167563 10.591839 11.879301 42 H 9.171214 8.481493 10.279422 9.667305 10.508058 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651402 8.140466 10.355397 8.957736 10.039801 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339431 3.261688 0.000000 34 H 9.971763 2.607929 1.776995 0.000000 35 H 8.275538 3.056799 4.260235 4.741854 0.000000 36 H 10.002455 2.497682 4.720023 4.531788 1.773557 37 H 9.062133 2.474143 4.856483 4.875069 1.772129 38 H 8.709854 4.038314 2.607910 3.470404 3.481981 39 H 10.552863 4.316413 4.532600 4.583817 3.554043 40 H 13.930723 4.477542 6.132899 4.634446 6.440779 41 H 13.029250 5.793651 6.596469 6.109985 5.567831 42 H 11.779990 4.913406 3.572570 2.544426 6.844850 43 H 6.622369 5.148460 4.681881 5.396939 5.917519 44 H 11.016924 6.969712 4.771449 5.191001 7.127658 45 H 4.579729 6.834846 5.941196 7.096629 6.686522 46 H 4.594104 5.578122 4.441456 5.976094 3.856696 47 H 2.673828 8.949029 7.719911 9.129459 8.186915 48 H 2.673286 8.049718 6.655073 8.309796 6.110516 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983787 4.816386 0.000000 39 H 3.172092 4.713901 2.411614 0.000000 40 H 4.945661 6.135935 6.050702 4.946158 0.000000 41 H 4.526606 6.290911 4.766489 2.496798 4.293169 42 H 6.431116 7.187116 4.525689 5.368890 4.686317 43 H 6.811407 5.584014 6.681916 8.357020 9.336752 44 H 7.267920 8.342357 3.680389 4.659990 7.120918 45 H 7.986530 6.708166 7.486731 9.330541 11.168730 46 H 5.554975 4.968910 4.350197 6.025476 9.475610 47 H 9.725714 8.515277 8.840224 10.770719 13.271298 48 H 7.866955 7.239321 6.419473 8.091026 11.901733 41 42 43 44 45 41 H 0.000000 42 H 6.245818 0.000000 43 H 10.485732 7.604723 0.000000 44 H 5.789355 4.165970 9.320105 0.000000 45 H 11.665536 9.218071 2.251066 10.132391 0.000000 46 H 8.494196 7.927740 4.779868 7.380517 4.288990 47 H 13.217120 11.093138 4.694037 11.287991 2.451717 48 H 10.537397 10.067802 6.327535 8.914770 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722341130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2407 725. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000753 -0.000003573 -0.000002326 2 9 0.000000508 -0.000002519 -0.000000514 3 9 -0.000000291 0.000001678 0.000000469 4 8 -0.000000257 0.000001753 0.000000729 5 7 0.000000412 -0.000001012 0.000003160 6 7 0.000000016 -0.000000325 -0.000001652 7 7 -0.000000376 0.000000498 0.000004531 8 7 -0.000000002 -0.000000981 0.000006227 9 7 -0.000000573 0.000002485 -0.000000783 10 6 -0.000000057 0.000000181 0.000000186 11 6 0.000000190 -0.000000551 -0.000001844 12 6 0.000000150 -0.000001447 0.000001676 13 6 -0.000000069 0.000000494 0.000000420 14 6 -0.000000198 0.000001258 -0.000003116 15 6 0.000000336 -0.000001145 -0.000002051 16 6 0.000000240 -0.000000809 0.000000057 17 6 -0.000000548 0.000002296 0.000000558 18 6 0.000000476 -0.000001403 -0.000001863 19 6 0.000000026 -0.000000472 -0.000000041 20 6 -0.000000477 0.000002723 0.000000753 21 6 0.000000167 -0.000001974 0.000004687 22 6 0.000000661 -0.000003158 -0.000002529 23 6 -0.000000345 0.000001299 0.000000430 24 6 0.000000108 -0.000000607 -0.000001682 25 6 -0.000000037 0.000000192 0.000005973 26 6 0.000000235 -0.000001621 -0.000002133 27 6 -0.000000212 0.000001235 -0.000001034 28 6 0.000000216 -0.000000898 -0.000001727 29 6 -0.000000617 0.000002094 -0.000000976 30 6 -0.000000278 0.000000972 -0.000001174 31 6 0.000000044 0.000001979 -0.000001194 32 1 0.000000306 -0.000001487 -0.000002228 33 1 0.000000270 -0.000001649 0.000001601 34 1 0.000000502 -0.000002728 0.000001227 35 1 -0.000000377 0.000002301 -0.000002782 36 1 -0.000000295 0.000001787 -0.000003118 37 1 -0.000000045 0.000000792 -0.000004585 38 1 -0.000000429 0.000001780 0.000002067 39 1 -0.000000695 0.000003358 0.000000954 40 1 0.000000316 -0.000001548 -0.000000248 41 1 -0.000000802 0.000004070 0.000001095 42 1 0.000000543 -0.000003324 0.000004325 43 1 0.000000890 -0.000004350 -0.000002590 44 1 -0.000000477 0.000001458 0.000007079 45 1 0.000000674 -0.000003039 -0.000002636 46 1 -0.000000338 0.000002057 -0.000000787 47 1 0.000000399 -0.000001628 -0.000002191 48 1 -0.000000645 0.000003509 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007079 RMS 0.000001925 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 0.000000082 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -2.18D-11 DEPred=-2.00D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00125 0.00289 0.00332 0.00465 0.00553 Eigenvalues --- 0.00769 0.01033 0.01279 0.01536 0.01629 Eigenvalues --- 0.01848 0.01857 0.02009 0.02116 0.02130 Eigenvalues --- 0.02173 0.02180 0.02195 0.02213 0.02223 Eigenvalues --- 0.02231 0.02237 0.02259 0.02262 0.02275 Eigenvalues --- 0.02294 0.02305 0.02314 0.02336 0.02513 Eigenvalues --- 0.02536 0.02860 0.03027 0.03900 0.04463 Eigenvalues --- 0.04947 0.05037 0.05478 0.05577 0.05682 Eigenvalues --- 0.05695 0.05911 0.06723 0.06778 0.07216 Eigenvalues --- 0.07706 0.08282 0.08510 0.09386 0.12344 Eigenvalues --- 0.14463 0.14904 0.15556 0.15971 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16016 0.16088 0.16115 0.16618 0.17372 Eigenvalues --- 0.18128 0.19192 0.20592 0.21962 0.22273 Eigenvalues --- 0.22754 0.22895 0.23299 0.23779 0.24056 Eigenvalues --- 0.24214 0.24659 0.24848 0.24881 0.25004 Eigenvalues --- 0.25081 0.25814 0.26094 0.26720 0.27621 Eigenvalues --- 0.28385 0.29215 0.29532 0.30756 0.32100 Eigenvalues --- 0.32255 0.32508 0.34066 0.34569 0.34706 Eigenvalues --- 0.34779 0.34842 0.35007 0.35097 0.35427 Eigenvalues --- 0.35516 0.35527 0.35551 0.35631 0.35704 Eigenvalues --- 0.35736 0.35775 0.35807 0.36052 0.36221 Eigenvalues --- 0.36547 0.40517 0.42228 0.42508 0.42851 Eigenvalues --- 0.43418 0.44273 0.45596 0.46072 0.46715 Eigenvalues --- 0.46914 0.47160 0.47717 0.47907 0.48123 Eigenvalues --- 0.48787 0.49637 0.49697 0.51427 0.52422 Eigenvalues --- 0.52971 0.55095 0.55288 0.56658 0.61489 Eigenvalues --- 0.64143 0.66160 1.29761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.47753354D-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: 0.16073 0.83927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.020050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737066 2.564742 2 9 0 -3.544779 -1.107350 1.738463 3 9 0 -7.011340 -1.099633 -1.401419 4 8 0 -0.866040 0.263481 -1.274690 5 7 0 -2.120260 2.042333 0.700323 6 7 0 1.542524 -1.025596 0.240075 7 7 0 -1.828650 2.733626 -0.426337 8 7 0 -3.467596 3.764078 0.718026 9 7 0 8.636028 0.981162 -1.648119 10 6 0 -1.556166 -0.220558 -0.145398 11 6 0 -0.890704 -1.571306 0.260475 12 6 0 -1.423958 0.804109 1.004486 13 6 0 -3.034903 -0.459611 -0.480260 14 6 0 -0.808303 -2.532563 -0.929235 15 6 0 0.475832 -1.395610 0.874116 16 6 0 -3.959173 -0.888788 0.467920 17 6 0 -3.520964 -0.258249 -1.770971 18 6 0 2.648813 -0.981802 1.064801 19 6 0 -5.295036 -1.111717 0.193888 20 6 0 -4.854968 -0.468489 -2.098802 21 6 0 -3.099379 2.671308 1.364250 22 6 0 2.405625 -1.334667 2.360996 23 6 0 -5.718573 -0.891586 -1.105075 24 6 0 3.945438 -0.568351 0.497400 25 6 0 -2.664433 3.753305 -0.371675 26 6 0 5.125028 -0.624112 1.248512 27 6 0 4.006323 -0.107620 -0.821895 28 6 0 6.332206 -0.226234 0.702654 29 6 0 5.208906 0.291888 -1.378918 30 6 0 6.379045 0.234992 -0.616897 31 6 0 7.627756 0.647644 -1.187549 32 1 0 -1.534388 -2.011840 1.025344 33 1 0 -0.367356 1.031245 1.152861 34 1 0 -1.840868 0.414390 1.931296 35 1 0 -0.152133 -2.126623 -1.698664 36 1 0 -1.796703 -2.698743 -1.361656 37 1 0 -0.410327 -3.496116 -0.604013 38 1 0 -1.061902 1.216691 -1.354010 39 1 0 -2.822820 0.065035 -2.532461 40 1 0 -5.975420 -1.444158 0.967243 41 1 0 -5.224022 -0.310153 -3.104702 42 1 0 -3.501638 2.306759 2.298563 43 1 0 3.091897 -1.375267 3.193041 44 1 0 -2.689579 4.510781 -1.142098 45 1 0 5.107751 -0.987389 2.269352 46 1 0 3.094580 -0.065979 -1.404009 47 1 0 7.240191 -0.273871 1.292363 48 1 0 5.246027 0.649041 -2.401560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418653 0.000000 3 F 8.739297 4.677174 0.000000 4 O 4.621152 4.258392 6.295939 0.000000 5 N 5.098860 3.609362 6.181580 2.939057 0.000000 6 N 2.557018 5.304008 8.710257 3.123686 4.800000 7 N 5.965160 4.731232 6.519581 2.783512 1.353620 8 N 7.173643 4.977757 6.380114 4.795121 2.186329 9 N 9.344851 12.814167 15.787042 9.536447 11.060696 10 C 3.868217 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359760 2.392443 3.842351 12 C 3.690273 2.947928 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913773 14 C 3.907561 4.078743 6.383879 2.817896 5.030543 15 C 1.746420 4.122560 7.830926 3.028295 4.311537 16 C 5.224237 1.354168 3.585332 3.732543 3.468008 17 C 6.263109 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231385 9.970691 4.402061 5.658824 19 C 6.523388 2.334337 2.343256 4.864555 4.503744 20 C 7.400927 4.104795 2.352578 4.138416 4.649512 21 C 5.974341 3.823176 6.096913 4.213007 1.339807 22 C 1.715954 5.987197 10.143482 5.145491 5.886051 23 C 7.484983 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611446 11.132778 5.194475 6.606780 25 C 7.101066 5.371560 6.595982 4.028463 2.091107 26 C 4.702330 8.697076 12.431399 6.561042 7.739809 27 C 4.972723 8.035797 11.077402 4.907409 6.668918 28 C 6.075434 9.970161 13.536623 7.480940 8.751605 29 C 6.288947 9.396964 12.299238 6.075907 7.816904 30 C 6.760021 10.287463 13.479582 7.274941 8.788614 31 C 8.189622 11.681913 14.744553 8.502926 10.026616 32 H 2.768343 2.316962 6.059563 3.303624 4.109161 33 H 3.302342 3.874602 7.430176 2.594446 2.073587 34 H 3.426758 2.292638 6.335064 3.354312 2.059989 35 H 4.375186 4.935869 6.942030 2.530220 5.197005 36 H 4.777779 3.898594 5.454464 3.106198 5.180178 37 H 3.805476 4.584559 7.067698 3.846044 5.941345 38 H 5.231092 4.596654 6.384624 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334600 3.854114 40 H 6.918758 2.572204 2.608139 5.835071 5.204721 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873660 3.460016 6.132811 4.887688 2.128966 43 H 2.451549 6.799488 11.102271 6.189619 6.712690 44 H 8.037850 6.371216 7.086720 4.624114 3.132391 45 H 4.431610 8.669631 12.663314 7.057697 7.992822 46 H 4.903114 7.418940 10.158645 3.976403 6.005644 47 H 6.773650 10.826323 14.527369 8.519946 9.660918 48 H 7.111387 9.874359 12.421803 6.227027 8.113269 6 7 8 9 10 6 N 0.000000 7 N 5.093198 0.000000 8 N 6.947713 2.248898 0.000000 9 N 7.609872 10.680513 12.642824 0.000000 10 C 3.224679 2.979997 4.502932 10.372229 0.000000 11 C 2.493754 4.459136 5.942731 10.045717 1.559517 12 C 3.568215 2.435994 3.608314 10.405334 1.545851 13 C 4.668196 3.413901 4.411651 11.817375 1.534908 14 C 3.027313 5.387649 7.030861 10.102398 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508112 4.296592 4.685441 12.907882 2.568488 17 C 5.502003 3.690974 4.730441 12.220626 2.550360 18 C 1.380567 6.006294 7.749457 6.860023 4.441387 19 C 6.838258 5.214132 5.233319 14.207311 3.858552 20 C 6.834370 4.712673 5.270099 13.576140 3.841790 21 C 6.039713 2.196551 1.321868 12.233182 3.608799 22 C 2.310579 6.499947 7.949294 7.762344 4.818614 23 C 7.385859 5.360444 5.483229 14.486430 4.323990 24 C 2.459529 6.715387 8.589045 5.385711 5.549937 25 C 6.396141 1.319570 1.353749 11.705319 4.131712 26 C 3.743323 7.901465 9.662858 4.826437 6.836973 27 C 2.835624 6.502004 8.556919 4.827242 5.604613 28 C 4.877911 8.754140 10.581066 3.505928 7.933829 29 C 4.218917 7.509773 9.577838 3.506099 6.895678 30 C 5.071038 8.581710 10.544801 2.591169 7.962250 31 C 6.470541 9.713618 11.681191 1.157571 9.283549 32 H 3.325163 4.971259 6.098604 10.933564 2.140047 33 H 2.951511 2.743601 4.155592 9.429153 2.160037 34 H 4.047361 3.307180 3.916463 11.085973 2.190176 35 H 2.800506 5.296371 7.178652 9.321623 2.831436 36 H 4.063914 5.512393 6.991782 11.066419 2.771018 37 H 3.260304 6.391627 7.987810 10.147547 3.500365 38 H 3.788402 1.936382 4.070612 9.705247 1.941836 39 H 5.285135 3.541965 4.966319 11.529377 2.717360 40 H 7.564618 6.049103 5.785932 15.040502 4.718577 41 H 7.581922 5.288364 5.856419 13.996075 4.713669 42 H 6.386355 3.225862 2.150125 12.831853 4.018101 43 H 3.353033 7.361703 8.692843 7.728323 5.838066 44 H 7.104405 2.100426 2.150102 11.873653 4.966247 45 H 4.102471 8.320237 9.925705 5.627656 7.129294 46 H 2.456168 5.747332 7.888887 5.644797 4.820523 47 H 5.842586 9.707875 11.458254 3.488539 8.913242 48 H 4.847534 7.635317 9.765373 3.488565 7.219163 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818641 4.482313 17 C 3.573396 3.637196 1.393821 3.638619 4.925896 18 C 3.677313 4.447536 5.913080 4.281669 2.220235 19 C 4.428747 4.394622 2.447022 4.838490 5.817750 20 C 4.743183 4.798096 2.435651 4.690819 6.173752 21 C 4.908802 2.534344 3.634422 6.131018 5.437112 22 C 3.915862 4.591317 6.199823 4.752885 2.436930 23 C 5.063108 5.076351 2.789100 5.180200 6.522414 24 C 4.944726 5.565177 7.049312 5.337740 3.586703 25 C 5.647761 3.482865 4.230567 6.577859 6.158293 26 C 6.169475 6.707353 8.342673 6.602211 4.727622 27 C 5.224440 5.801282 7.058291 5.391891 4.123074 28 C 7.360378 7.830121 9.444389 7.679133 5.974443 29 C 6.585161 7.066674 8.326628 6.662323 5.506887 30 C 7.541999 7.989972 9.440528 7.708106 6.303167 31 C 8.921024 9.314667 10.743303 9.019287 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184943 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781752 3.762085 39 H 3.769771 3.874666 2.128794 3.657338 4.961789 40 H 5.135175 5.076602 3.422168 5.610735 6.452106 41 H 5.629615 5.706793 3.420859 5.400957 7.035449 42 H 5.100017 2.872167 3.948734 6.410286 5.617548 43 H 4.949695 5.471051 7.202030 5.791723 3.495944 44 H 6.495763 4.466434 5.026139 7.293367 6.997885 45 H 6.352795 6.890034 8.610559 6.900595 4.854689 46 H 4.573730 5.193755 6.211186 4.641330 3.716936 47 H 8.298167 8.735696 10.428530 8.649592 6.869482 48 H 7.048109 7.490921 8.572882 6.996089 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828710 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770535 4.311571 6.817374 4.527906 4.993310 22 C 6.655314 7.304539 1.365202 8.002890 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809534 1.474491 9.261410 9.175913 25 C 4.891860 4.334079 7.260528 5.559529 5.060134 26 C 9.121518 9.165386 2.508652 10.484642 10.527538 27 C 8.106970 7.588378 2.483274 9.410383 8.960089 28 C 10.315356 10.158977 3.777489 11.672004 11.535151 29 C 9.426478 8.755969 3.761400 10.713386 10.118200 30 C 10.455547 9.979247 4.268880 11.779439 11.353149 31 C 11.805004 11.200669 5.702460 13.114964 12.565609 32 H 2.729753 3.852394 4.308329 3.955251 4.813364 33 H 4.129991 4.489637 3.627311 5.458383 5.741183 34 H 2.885647 4.120916 4.780941 4.156785 5.109400 35 H 4.551909 3.852930 4.097884 5.573261 5.002616 36 H 3.361482 3.016061 5.347727 4.144479 3.856216 37 H 4.532274 4.639142 4.297098 5.493850 5.581734 38 H 4.018289 2.897636 4.945039 5.073154 4.216859 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711079 4.810483 7.082714 4.396806 5.373111 43 H 7.574994 8.343804 2.209195 8.910949 9.590543 44 H 5.775756 4.881632 7.971028 6.339222 5.513377 45 H 9.244673 9.555656 2.738129 10.608533 10.890628 46 H 7.344152 6.628503 2.670668 8.604214 7.989998 47 H 11.246492 11.188686 4.651204 12.611128 12.563070 48 H 9.763941 8.836343 4.628265 10.997756 10.167135 21 22 23 24 25 21 C 0.000000 22 C 6.880873 0.000000 23 C 5.064776 8.843787 0.000000 24 C 7.802324 2.535992 9.801301 0.000000 25 C 2.091251 7.685078 5.607197 7.944960 0.000000 26 C 8.860816 3.022857 11.099306 1.399540 9.080885 27 C 7.936792 3.768112 9.760553 1.398756 7.720649 28 C 9.888795 4.404176 12.203764 2.419884 9.895980 29 C 9.067206 4.948840 10.994790 2.420109 8.659412 30 C 9.985044 5.207662 12.159764 2.794542 9.706861 31 C 11.210634 6.617581 13.435048 4.228139 10.781462 32 H 4.949336 4.215001 4.827117 5.691298 6.038672 33 H 3.193500 3.840124 6.118095 4.646345 3.874323 34 H 2.645576 4.612650 5.095264 6.041786 4.138875 35 H 6.409980 4.863144 5.732618 4.903162 6.530398 36 H 6.161572 5.777404 4.325819 6.400534 6.584978 37 H 7.010148 4.625227 5.933979 5.362612 7.595332 38 H 3.695424 5.686338 5.117752 5.629169 3.157134 39 H 4.696115 7.296692 3.367186 7.442482 4.277548 40 H 5.036495 8.496849 2.160048 9.970517 6.306263 41 H 5.777088 9.441134 2.140363 9.854989 5.525633 42 H 1.080579 6.939714 5.170006 8.183482 3.150172 43 H 7.619130 1.079313 9.814893 2.940430 8.493808 44 H 3.135821 8.508938 6.193686 8.515220 1.080719 45 H 9.031182 2.725891 11.340424 2.160180 9.479242 46 H 7.315814 4.032306 8.856786 2.142823 6.987051 47 H 10.751091 5.063624 13.193136 3.402070 10.820754 48 H 9.376390 5.889391 11.147953 3.402579 8.736834 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520615 8.388542 33 H 5.737215 4.932113 6.831404 6.168570 7.019971 34 H 7.075902 6.483995 8.289699 7.789213 8.607697 35 H 6.228308 4.705088 7.171085 5.890007 7.028779 36 H 7.682931 6.378116 8.743788 7.617265 8.718046 37 H 6.505414 5.571012 7.606659 6.820941 7.747058 38 H 6.959869 5.265344 7.809272 6.338684 7.541536 39 H 8.828304 7.042232 9.714181 8.117312 9.400670 40 H 11.134250 10.228516 12.370570 11.558870 12.568288 41 H 11.231736 9.510599 12.167556 10.591826 11.879290 42 H 9.171258 8.481507 10.279469 9.667324 10.508094 43 H 2.911881 4.308458 4.245222 5.306971 5.283362 44 H 9.651436 8.140470 10.355435 8.957746 10.039829 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339453 3.261686 0.000000 34 H 9.971782 2.607925 1.776995 0.000000 35 H 8.275535 3.056800 4.260241 4.741855 0.000000 36 H 10.002452 2.497681 4.720026 4.531786 1.773557 37 H 9.062121 2.474144 4.856486 4.875069 1.772128 38 H 8.709861 4.038314 2.607909 3.470405 3.481983 39 H 10.552855 4.316415 4.532601 4.583820 3.554032 40 H 13.930727 4.477544 6.132900 4.634449 6.440768 41 H 13.029239 5.793653 6.596469 6.109990 5.567815 42 H 11.780028 4.913395 3.572575 2.544425 6.844843 43 H 6.622368 5.148461 4.681887 5.396947 5.917521 44 H 11.016955 6.969710 4.771449 5.191000 7.127659 45 H 4.579730 6.834842 5.941231 7.096659 6.686508 46 H 4.594104 5.578125 4.441452 5.976092 3.856711 47 H 2.673828 8.949026 7.719945 9.129489 8.186903 48 H 2.673286 8.049720 6.655078 8.309801 6.110524 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172092 4.713897 2.411616 0.000000 40 H 4.945648 6.135930 6.050702 4.946158 0.000000 41 H 4.526598 6.290904 4.766490 2.496798 4.293170 42 H 6.431100 7.187107 4.525688 5.368884 4.686297 43 H 6.811406 5.584012 6.681913 8.357016 9.336763 44 H 7.267920 8.342357 3.680390 4.659992 7.120910 45 H 7.986515 6.708138 7.486743 9.330538 11.168741 46 H 5.554988 4.968924 4.350182 6.025462 9.475606 47 H 9.725701 8.515252 8.840237 10.770715 13.271308 48 H 7.866963 7.239326 6.419467 8.091013 11.901730 41 42 43 44 45 41 H 0.000000 42 H 6.245807 0.000000 43 H 10.485731 7.604742 0.000000 44 H 5.789354 4.165970 9.320110 0.000000 45 H 11.665532 9.218125 2.251070 10.132434 0.000000 46 H 8.494182 7.927738 4.779865 7.380503 4.288990 47 H 13.217114 11.093195 4.694038 11.288039 2.451717 48 H 10.537381 10.067812 6.327532 8.914770 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720058995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3401 3185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1635 758. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000741 -0.000003511 -0.000002486 2 9 0.000000505 -0.000002544 -0.000000463 3 9 -0.000000364 0.000001671 0.000000465 4 8 -0.000000358 0.000001690 0.000000731 5 7 0.000000059 -0.000001125 0.000003586 6 7 0.000000072 -0.000000258 -0.000001706 7 7 -0.000000207 0.000000470 0.000004328 8 7 0.000000123 -0.000001141 0.000006220 9 7 -0.000000437 0.000002532 -0.000000829 10 6 -0.000000061 0.000000094 0.000000224 11 6 0.000000089 -0.000000391 -0.000001768 12 6 0.000000259 -0.000001485 0.000001579 13 6 -0.000000126 0.000000552 0.000000308 14 6 -0.000000140 0.000001214 -0.000003141 15 6 0.000000313 -0.000001291 -0.000001975 16 6 0.000000153 -0.000000787 -0.000000089 17 6 -0.000000438 0.000002308 0.000000756 18 6 0.000000283 -0.000001424 -0.000001969 19 6 0.000000120 -0.000000465 0.000000017 20 6 -0.000000544 0.000002715 0.000000763 21 6 0.000000327 -0.000002015 0.000004627 22 6 0.000000683 -0.000003233 -0.000002307 23 6 -0.000000227 0.000001308 0.000000436 24 6 0.000000167 -0.000000578 -0.000001720 25 6 -0.000000292 0.000000533 0.000005982 26 6 0.000000370 -0.000001598 -0.000002077 27 6 -0.000000223 0.000001231 -0.000001088 28 6 0.000000220 -0.000000770 -0.000001867 29 6 -0.000000345 0.000002025 -0.000000897 30 6 -0.000000187 0.000001017 -0.000001242 31 6 -0.000000371 0.000001830 -0.000001046 32 1 0.000000335 -0.000001475 -0.000002259 33 1 0.000000286 -0.000001623 0.000001652 34 1 0.000000507 -0.000002772 0.000001186 35 1 -0.000000378 0.000002305 -0.000002776 36 1 -0.000000264 0.000001789 -0.000003110 37 1 -0.000000046 0.000000796 -0.000004586 38 1 -0.000000408 0.000001798 0.000002095 39 1 -0.000000673 0.000003366 0.000000959 40 1 0.000000306 -0.000001553 -0.000000275 41 1 -0.000000818 0.000004081 0.000001088 42 1 0.000000567 -0.000003302 0.000004206 43 1 0.000000901 -0.000004319 -0.000002596 44 1 -0.000000433 0.000001448 0.000007050 45 1 0.000000631 -0.000002969 -0.000002618 46 1 -0.000000371 0.000001983 -0.000000800 47 1 0.000000349 -0.000001555 -0.000002191 48 1 -0.000000656 0.000003427 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000030 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -3.77D-11 DEPred=-2.02D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00113 0.00255 0.00290 0.00335 0.00546 Eigenvalues --- 0.00735 0.01022 0.01321 0.01535 0.01597 Eigenvalues --- 0.01843 0.01864 0.02010 0.02117 0.02128 Eigenvalues --- 0.02173 0.02180 0.02200 0.02214 0.02222 Eigenvalues --- 0.02232 0.02238 0.02259 0.02263 0.02272 Eigenvalues --- 0.02287 0.02306 0.02315 0.02337 0.02519 Eigenvalues --- 0.02534 0.02881 0.03028 0.03923 0.04537 Eigenvalues --- 0.04959 0.05080 0.05502 0.05594 0.05684 Eigenvalues --- 0.05708 0.05905 0.06721 0.06816 0.07217 Eigenvalues --- 0.07758 0.08301 0.08398 0.09387 0.12636 Eigenvalues --- 0.14902 0.15302 0.15614 0.15978 0.15995 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16015 Eigenvalues --- 0.16033 0.16090 0.16127 0.16645 0.17335 Eigenvalues --- 0.18333 0.19161 0.20755 0.21981 0.22330 Eigenvalues --- 0.22776 0.23279 0.23326 0.24039 0.24219 Eigenvalues --- 0.24254 0.24676 0.24853 0.24881 0.25015 Eigenvalues --- 0.25091 0.25819 0.26147 0.26733 0.27617 Eigenvalues --- 0.28743 0.29482 0.29652 0.30890 0.32031 Eigenvalues --- 0.32443 0.32602 0.34158 0.34571 0.34703 Eigenvalues --- 0.34790 0.34854 0.35011 0.35143 0.35461 Eigenvalues --- 0.35516 0.35549 0.35603 0.35631 0.35713 Eigenvalues --- 0.35769 0.35797 0.35835 0.36056 0.36223 Eigenvalues --- 0.36537 0.40626 0.42387 0.42848 0.43191 Eigenvalues --- 0.43496 0.44188 0.45440 0.46181 0.46724 Eigenvalues --- 0.46998 0.47158 0.47723 0.48080 0.48169 Eigenvalues --- 0.48769 0.49745 0.49842 0.51517 0.52829 Eigenvalues --- 0.53498 0.54990 0.55774 0.56577 0.61593 Eigenvalues --- 0.64196 0.66479 1.30223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.92603687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76728 0.23272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 0.00000 0.00000 2.64098 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0.00000 1.85466 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 -0.00000 0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 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0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 -0.00000 0.00000 0.00000 2.21167 A57 1.92327 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 -0.00000 0.00000 -0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 -0.00000 0.00000 -0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 -0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 -0.00000 0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 -0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 -0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 -0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 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0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 -0.00000 0.00000 -0.00000 -3.13401 D87 3.13862 0.00000 -0.00000 -0.00000 -0.00000 3.13862 D88 0.00296 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D89 -3.03537 -0.00000 -0.00001 -0.00000 -0.00001 -3.03538 D90 0.10683 -0.00000 -0.00001 -0.00000 -0.00001 0.10682 D91 0.11103 -0.00000 -0.00001 -0.00000 -0.00001 0.11102 D92 -3.02996 -0.00000 -0.00001 -0.00000 -0.00001 -3.02997 D93 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D103 0.00487 0.00000 -0.00000 0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 -0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13199 -0.00000 0.00000 -0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 -0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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=-3.181458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737076 2.564737 2 9 0 -3.544775 -1.107354 1.738463 3 9 0 -7.011346 -1.099630 -1.401408 4 8 0 -0.866044 0.263475 -1.274696 5 7 0 -2.120254 2.042331 0.700318 6 7 0 1.542522 -1.025598 0.240073 7 7 0 -1.828649 2.733620 -0.426346 8 7 0 -3.467574 3.764089 0.718031 9 7 0 8.636025 0.981175 -1.648110 10 6 0 -1.556167 -0.220562 -0.145402 11 6 0 -0.890705 -1.571311 0.260469 12 6 0 -1.423955 0.804105 1.004480 13 6 0 -3.034905 -0.459613 -0.480260 14 6 0 -0.808304 -2.532567 -0.929241 15 6 0 0.475830 -1.395616 0.874111 16 6 0 -3.959173 -0.888789 0.467922 17 6 0 -3.520970 -0.258250 -1.770969 18 6 0 2.648810 -0.981805 1.064800 19 6 0 -5.295037 -1.111717 0.193894 20 6 0 -4.854975 -0.468488 -2.098797 21 6 0 -3.099360 2.671317 1.364253 22 6 0 2.405622 -1.334674 2.360994 23 6 0 -5.718577 -0.891585 -1.105068 24 6 0 3.945435 -0.568350 0.497401 25 6 0 -2.664422 3.753306 -0.371678 26 6 0 5.125023 -0.624103 1.248516 27 6 0 4.006322 -0.107623 -0.821895 28 6 0 6.332202 -0.226223 0.702661 29 6 0 5.208905 0.291887 -1.378916 30 6 0 6.379043 0.234999 -0.616892 31 6 0 7.627753 0.647654 -1.187541 32 1 0 -1.534390 -2.011845 1.025338 33 1 0 -0.367352 1.031239 1.152854 34 1 0 -1.840865 0.414388 1.931291 35 1 0 -0.152133 -2.126627 -1.698669 36 1 0 -1.796703 -2.698745 -1.361663 37 1 0 -0.410330 -3.496121 -0.604019 38 1 0 -1.061904 1.216685 -1.354017 39 1 0 -2.822827 0.065033 -2.532462 40 1 0 -5.975419 -1.444158 0.967251 41 1 0 -5.224032 -0.310151 -3.104696 42 1 0 -3.501612 2.306773 2.298572 43 1 0 3.091893 -1.375275 3.193039 44 1 0 -2.689570 4.510780 -1.142103 45 1 0 5.107745 -0.987377 2.269358 46 1 0 3.094581 -0.065988 -1.404012 47 1 0 7.240184 -0.273853 1.292372 48 1 0 5.246028 0.649037 -2.401559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621155 4.258393 6.295939 0.000000 5 N 5.098860 3.609366 6.181582 2.939057 0.000000 6 N 2.557018 5.304003 8.710258 3.123688 4.799994 7 N 5.965163 4.731233 6.519578 2.783509 1.353620 8 N 7.173642 4.977770 6.380133 4.795125 2.186329 9 N 9.344851 12.814161 15.787046 9.536448 11.060683 10 C 3.868218 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690274 2.947929 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913774 14 C 3.907560 4.078744 6.383884 2.817894 5.030544 15 C 1.746420 4.122555 7.830925 3.028297 4.311535 16 C 5.224232 1.354168 3.585332 3.732543 3.468011 17 C 6.263108 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231379 9.970690 4.402063 5.658817 19 C 6.523383 2.334337 2.343256 4.864555 4.503747 20 C 7.400925 4.104795 2.352578 4.138416 4.649512 21 C 5.974338 3.823190 6.096930 4.213011 1.339807 22 C 1.715954 5.987190 10.143480 5.145495 5.886047 23 C 7.484979 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611439 11.132779 5.194477 6.606770 25 C 7.101067 5.371567 6.595989 4.028464 2.091107 26 C 4.702330 8.697068 12.431399 6.561043 7.739796 27 C 4.972723 8.035792 11.077405 4.907411 6.668910 28 C 6.075434 9.970153 13.536624 7.480941 8.751591 29 C 6.288947 9.396960 12.299242 6.075909 7.816894 30 C 6.760021 10.287457 13.479584 7.274943 8.788602 31 C 8.189622 11.681907 14.744557 8.502927 10.026603 32 H 2.768343 2.316959 6.059560 3.303623 4.109163 33 H 3.302344 3.874602 7.430176 2.594447 2.073587 34 H 3.426757 2.292638 6.335062 3.354312 2.059989 35 H 4.375184 4.935871 6.942038 2.530219 5.197004 36 H 4.777778 3.898598 5.454470 3.106194 5.180179 37 H 3.805474 4.584559 7.067701 3.846043 5.941345 38 H 5.231096 4.596655 6.384623 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334599 3.854113 40 H 6.918751 2.572204 2.608139 5.835071 5.204725 41 H 8.358692 5.187642 2.592095 4.761303 5.444791 42 H 5.873656 3.460036 6.132835 4.887692 2.128966 43 H 2.451548 6.799480 11.102268 6.189622 6.712687 44 H 8.037852 6.371222 7.086726 4.624114 3.132391 45 H 4.431610 8.669622 12.663312 7.057698 7.992808 46 H 4.903114 7.418938 10.158650 3.976407 6.005640 47 H 6.773650 10.826314 14.527369 8.519947 9.660903 48 H 7.111388 9.874356 12.421809 6.227029 8.113261 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947705 2.248898 0.000000 9 N 7.609873 10.680504 12.642798 0.000000 10 C 3.224678 2.979995 4.502937 10.372227 0.000000 11 C 2.493755 4.459135 5.942736 10.045718 1.559517 12 C 3.568209 2.435994 3.608315 10.405325 1.545850 13 C 4.668196 3.413898 4.411662 11.817375 1.534908 14 C 3.027315 5.387646 7.030867 10.102401 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508110 4.296591 4.685456 12.907880 2.568488 17 C 5.502005 3.690968 4.730453 12.220630 2.550360 18 C 1.380567 6.006291 7.749446 6.860023 4.441386 19 C 6.838257 5.214131 5.233337 14.207310 3.858552 20 C 6.834373 4.712668 5.270115 13.576145 3.841790 21 C 6.039704 2.196551 1.321868 12.233159 3.608805 22 C 2.310579 6.499948 7.949285 7.762345 4.818614 23 C 7.385860 5.360440 5.483247 14.486433 4.323990 24 C 2.459530 6.715382 8.589028 5.385711 5.549935 25 C 6.396135 1.319570 1.353749 11.705302 4.131714 26 C 3.743324 7.901458 9.662835 4.826437 6.836970 27 C 2.835624 6.502000 8.556906 4.827242 5.604612 28 C 4.877912 8.754131 10.581041 3.505928 7.933827 29 C 4.218917 7.509768 9.577822 3.506099 6.895677 30 C 5.071038 8.581702 10.544779 2.591169 7.962248 31 C 6.470541 9.713609 11.681167 1.157571 9.283547 32 H 3.325163 4.971259 6.098611 10.933565 2.140047 33 H 2.951502 2.743604 4.155589 9.429141 2.160037 34 H 4.047355 3.307181 3.916463 11.085963 2.190176 35 H 2.800507 5.296368 7.178657 9.321626 2.831436 36 H 4.063915 5.512389 6.991792 11.066422 2.771017 37 H 3.260307 6.391625 7.987816 10.147553 3.500365 38 H 3.788402 1.936379 4.070614 9.705246 1.941835 39 H 5.285139 3.541958 4.966328 11.529384 2.717360 40 H 7.564616 6.049103 5.785951 15.040500 4.718577 41 H 7.581926 5.288358 5.856434 13.996083 4.713669 42 H 6.386345 3.225862 2.150125 12.831825 4.018108 43 H 3.353033 7.361705 8.692832 7.728324 5.838066 44 H 7.104400 2.100426 2.150102 11.873637 4.966248 45 H 4.102471 8.320228 9.925681 5.627656 7.129291 46 H 2.456167 5.747332 7.888880 5.644798 4.820524 47 H 5.842586 9.707864 11.458226 3.488538 8.913239 48 H 4.847533 7.635313 9.765360 3.488565 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818644 4.482311 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447530 5.913080 4.281670 2.220235 19 C 4.428746 4.394622 2.447022 4.838493 5.817748 20 C 4.743183 4.798095 2.435651 4.690824 6.173753 21 C 4.908807 2.534344 3.634434 6.131024 5.437110 22 C 3.915862 4.591314 6.199821 4.752885 2.436930 23 C 5.063108 5.076351 2.789100 5.180204 6.522413 24 C 4.944727 5.565169 7.049312 5.337742 3.586703 25 C 5.647763 3.482866 4.230571 6.577860 6.158293 26 C 6.169476 6.707343 8.342671 6.602215 4.727622 27 C 5.224439 5.801276 7.058292 5.391892 4.123074 28 C 7.360379 7.830111 9.444388 7.679137 5.974443 29 C 6.585161 7.066667 8.326629 6.662324 5.506887 30 C 7.541999 7.989962 9.440528 7.708109 6.303167 31 C 8.921024 9.314658 10.743303 9.019290 7.718508 32 H 1.092440 2.818192 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829345 4.234781 3.124230 35 H 2.166123 4.184942 3.545960 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781750 3.762087 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135175 5.076603 3.422168 5.610739 6.452103 41 H 5.629616 5.706792 3.420859 5.400962 7.035451 42 H 5.100023 2.872167 3.948749 6.410296 5.617545 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026142 7.293367 6.997885 45 H 6.352796 6.890024 8.610556 6.900600 4.854689 46 H 4.573729 5.193752 6.211188 4.641329 3.716936 47 H 8.298168 8.735685 10.428528 8.649597 6.869482 48 H 7.048108 7.490916 8.572884 6.996089 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770550 4.311582 6.817362 4.527923 4.993323 22 C 6.655309 7.304539 1.365202 8.002885 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809537 1.474491 9.261408 9.175916 25 C 4.891866 4.334082 7.260522 5.559537 5.060139 26 C 9.121513 9.165388 2.508652 10.484639 10.527540 27 C 8.106969 7.588383 2.483274 9.410383 8.960094 28 C 10.315352 10.158979 3.777489 11.672002 11.535154 29 C 9.426477 8.755974 3.761400 10.713386 10.118206 30 C 10.455545 9.979250 4.268880 11.779438 11.353153 31 C 11.805002 11.200673 5.702460 13.114963 12.565614 32 H 2.729750 3.852392 4.308329 3.955249 4.813362 33 H 4.129990 4.489636 3.627303 5.458383 5.741183 34 H 2.885646 4.120914 4.780935 4.156784 5.109398 35 H 4.551913 3.852937 4.097885 5.573267 5.002624 36 H 3.361487 3.016064 5.347728 4.144485 3.856221 37 H 4.532275 4.639144 4.297101 5.493852 5.581737 38 H 4.018289 2.897634 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711100 4.810498 7.082699 4.396830 5.373130 43 H 7.574989 8.343805 2.209195 8.910944 9.590542 44 H 5.775762 4.881634 7.971023 6.339228 5.513379 45 H 9.244668 9.555657 2.738129 10.608528 10.890629 46 H 7.344153 6.628509 2.670667 8.604216 7.990004 47 H 11.246487 11.188688 4.651205 12.611124 12.563072 48 H 9.763941 8.836349 4.628265 10.997758 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064792 8.843784 0.000000 24 C 7.802308 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607203 7.944949 0.000000 26 C 8.860794 3.022857 11.099305 1.399540 9.080870 27 C 7.936779 3.768113 9.760555 1.398756 7.720641 28 C 9.888771 4.404176 12.203764 2.419884 9.895964 29 C 9.067190 4.948841 10.994793 2.420110 8.659401 30 C 9.985023 5.207663 12.159766 2.794542 9.706846 31 C 11.210612 6.617581 13.435051 4.228139 10.781446 32 H 4.949344 4.215001 4.827114 5.691299 6.038675 33 H 3.193496 3.840120 6.118095 4.646335 3.874323 34 H 2.645576 4.612646 5.095262 6.041778 4.138876 35 H 6.409985 4.863143 5.732625 4.903164 6.530399 36 H 6.161583 5.777404 4.325825 6.400536 6.584980 37 H 7.010154 4.625228 5.933982 5.362616 7.595334 38 H 3.695426 5.686341 5.117751 5.629169 3.157134 39 H 4.696123 7.296695 3.367186 7.442487 4.277550 40 H 5.036513 8.496843 2.160048 9.970513 6.306271 41 H 5.777101 9.441135 2.140363 9.854993 5.525637 42 H 1.080579 6.939700 5.170029 8.183463 3.150172 43 H 7.619119 1.079313 9.814890 2.940430 8.493805 44 H 3.135821 8.508936 6.193691 8.515212 1.080719 45 H 9.031158 2.725891 11.340422 2.160180 9.479226 46 H 7.315807 4.032307 8.856790 2.142823 6.987048 47 H 10.751064 5.063624 13.193135 3.402070 10.820735 48 H 9.376377 5.889391 11.147958 3.402579 8.736825 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143111 8.073155 7.520615 8.388542 33 H 5.737203 4.932105 6.831391 6.168561 7.019960 34 H 7.075891 6.483989 8.289688 7.789206 8.607688 35 H 6.228311 4.705088 7.171089 5.890007 7.028782 36 H 7.682934 6.378116 8.743792 7.617266 8.718048 37 H 6.505421 5.571014 7.606666 6.820944 7.747064 38 H 6.959868 5.265345 7.809271 6.338685 7.541535 39 H 8.828309 7.042239 9.714185 8.117318 9.400676 40 H 11.134245 10.228515 12.370566 11.558869 12.568285 41 H 11.231740 9.510606 12.167561 10.591834 11.879297 42 H 9.171232 8.481491 10.279441 9.667305 10.508069 43 H 2.911881 4.308459 4.245222 5.306971 5.283362 44 H 9.651423 8.140464 10.355420 8.957737 10.039815 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339442 3.261687 0.000000 34 H 9.971773 2.607927 1.776995 0.000000 35 H 8.275537 3.056800 4.260237 4.741854 0.000000 36 H 10.002454 2.497681 4.720024 4.531787 1.773557 37 H 9.062127 2.474144 4.856484 4.875069 1.772128 38 H 8.709860 4.038313 2.607910 3.470405 3.481982 39 H 10.552861 4.316414 4.532601 4.583818 3.554039 40 H 13.930725 4.477541 6.132899 4.634448 6.440773 41 H 13.029246 5.793651 6.596469 6.109988 5.567823 42 H 11.780001 4.913405 3.572569 2.544426 6.844851 43 H 6.622368 5.148460 4.681884 5.396943 5.917520 44 H 11.016940 6.969711 4.771450 5.191000 7.127659 45 H 4.579730 6.834843 5.941218 7.096647 6.686512 46 H 4.594104 5.578124 4.441447 5.976088 3.856709 47 H 2.673828 8.949027 7.719931 9.129477 8.186907 48 H 2.673286 8.049719 6.655070 8.309795 6.110524 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172092 4.713900 2.411614 0.000000 40 H 4.945654 6.135931 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766488 2.496798 4.293169 42 H 6.431116 7.187116 4.525690 5.368895 4.686323 43 H 6.811406 5.584013 6.681916 8.357019 9.336756 44 H 7.267921 8.342357 3.680389 4.659991 7.120917 45 H 7.986520 6.708147 7.486742 9.330542 11.168735 46 H 5.554986 4.968923 4.350186 6.025469 9.475607 47 H 9.725705 8.515261 8.840235 10.770719 13.271303 48 H 7.866962 7.239328 6.419468 8.091020 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245825 0.000000 43 H 10.485731 7.604726 0.000000 44 H 5.789356 4.165970 9.320108 0.000000 45 H 11.665535 9.218096 2.251069 10.132419 0.000000 46 H 8.494190 7.927729 4.779866 7.380502 4.288990 47 H 13.217118 11.093163 4.694038 11.288021 2.451717 48 H 10.537390 10.067796 6.327533 8.914763 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719595073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 -0.000003534 -0.000002426 2 9 0.000000495 -0.000002535 -0.000000454 3 9 -0.000000313 0.000001676 0.000000476 4 8 -0.000000326 0.000001712 0.000000703 5 7 0.000000220 -0.000000997 0.000003385 6 7 0.000000128 -0.000000365 -0.000001729 7 7 -0.000000156 0.000000563 0.000004530 8 7 -0.000000053 -0.000001126 0.000006188 9 7 -0.000000402 0.000002523 -0.000000871 10 6 -0.000000050 0.000000158 0.000000237 11 6 0.000000124 -0.000000451 -0.000001824 12 6 0.000000230 -0.000001418 0.000001640 13 6 -0.000000085 0.000000526 0.000000300 14 6 -0.000000175 0.000001231 -0.000003146 15 6 0.000000249 -0.000001179 -0.000001929 16 6 0.000000184 -0.000000800 -0.000000020 17 6 -0.000000483 0.000002292 0.000000657 18 6 0.000000372 -0.000001400 -0.000001865 19 6 0.000000052 -0.000000477 -0.000000018 20 6 -0.000000517 0.000002708 0.000000770 21 6 0.000000241 -0.000002069 0.000004630 22 6 0.000000661 -0.000003193 -0.000002419 23 6 -0.000000296 0.000001299 0.000000432 24 6 0.000000121 -0.000000592 -0.000001717 25 6 -0.000000125 0.000000295 0.000005978 26 6 0.000000360 -0.000001575 -0.000002117 27 6 -0.000000189 0.000001240 -0.000001107 28 6 0.000000215 -0.000000773 -0.000001977 29 6 -0.000000315 0.000002033 -0.000000825 30 6 -0.000000100 0.000001037 -0.000001273 31 6 -0.000000543 0.000001794 -0.000000927 32 1 0.000000341 -0.000001495 -0.000002230 33 1 0.000000278 -0.000001645 0.000001629 34 1 0.000000505 -0.000002733 0.000001186 35 1 -0.000000381 0.000002308 -0.000002771 36 1 -0.000000280 0.000001787 -0.000003117 37 1 -0.000000044 0.000000788 -0.000004585 38 1 -0.000000404 0.000001795 0.000002068 39 1 -0.000000678 0.000003376 0.000000968 40 1 0.000000314 -0.000001554 -0.000000267 41 1 -0.000000816 0.000004078 0.000001091 42 1 0.000000510 -0.000003324 0.000004251 43 1 0.000000892 -0.000004327 -0.000002605 44 1 -0.000000455 0.000001475 0.000007054 45 1 0.000000641 -0.000002999 -0.000002588 46 1 -0.000000370 0.000002015 -0.000000797 47 1 0.000000342 -0.000001591 -0.000002188 48 1 -0.000000668 0.000003445 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007054 RMS 0.000001921 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 0.000000047 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 4.73D-11 DEPred=-3.18D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00128 0.00223 0.00309 0.00381 0.00566 Eigenvalues --- 0.00707 0.01027 0.01283 0.01539 0.01609 Eigenvalues --- 0.01844 0.01855 0.02009 0.02114 0.02126 Eigenvalues --- 0.02173 0.02181 0.02197 0.02213 0.02221 Eigenvalues --- 0.02231 0.02237 0.02258 0.02260 0.02271 Eigenvalues --- 0.02287 0.02304 0.02314 0.02337 0.02507 Eigenvalues --- 0.02532 0.02855 0.03018 0.03906 0.04473 Eigenvalues --- 0.04942 0.05080 0.05500 0.05584 0.05686 Eigenvalues --- 0.05721 0.05925 0.06728 0.06795 0.07218 Eigenvalues --- 0.07774 0.08292 0.08411 0.09398 0.12631 Eigenvalues --- 0.14806 0.14993 0.15626 0.15974 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16008 Eigenvalues --- 0.16021 0.16089 0.16118 0.16623 0.17467 Eigenvalues --- 0.18177 0.19284 0.20577 0.21981 0.22323 Eigenvalues --- 0.22777 0.23015 0.23429 0.23830 0.24100 Eigenvalues --- 0.24224 0.24690 0.24856 0.24885 0.25009 Eigenvalues --- 0.25140 0.25790 0.26074 0.26796 0.27641 Eigenvalues --- 0.28490 0.29302 0.29552 0.30843 0.32079 Eigenvalues --- 0.32448 0.32590 0.34104 0.34572 0.34707 Eigenvalues --- 0.34783 0.34846 0.35010 0.35164 0.35447 Eigenvalues --- 0.35516 0.35540 0.35551 0.35632 0.35711 Eigenvalues --- 0.35770 0.35793 0.35803 0.36064 0.36216 Eigenvalues --- 0.36550 0.40659 0.42415 0.42657 0.42854 Eigenvalues --- 0.43420 0.44501 0.45581 0.46112 0.46703 Eigenvalues --- 0.46988 0.47156 0.47713 0.47951 0.48134 Eigenvalues --- 0.48755 0.49693 0.49874 0.51471 0.52524 Eigenvalues --- 0.53032 0.54968 0.55321 0.56570 0.61548 Eigenvalues --- 0.64120 0.66367 1.29836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.64900690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28351547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13180 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 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3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000037 0.000004 NO Predicted change in Energy=-2.092958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750016 -1.737023 2.564759 2 9 0 -3.544790 -1.107349 1.738457 3 9 0 -7.011321 -1.099651 -1.401459 4 8 0 -0.866032 0.263506 -1.274666 5 7 0 -2.120285 2.042337 0.700344 6 7 0 1.542530 -1.025589 0.240081 7 7 0 -1.828666 2.733644 -0.426305 8 7 0 -3.467660 3.764052 0.718028 9 7 0 8.636043 0.981103 -1.648153 10 6 0 -1.556165 -0.220544 -0.145383 11 6 0 -0.890698 -1.571290 0.260488 12 6 0 -1.423973 0.804119 1.004506 13 6 0 -3.034897 -0.459604 -0.480259 14 6 0 -0.808296 -2.532547 -0.929221 15 6 0 0.475837 -1.395589 0.874127 16 6 0 -3.959173 -0.888787 0.467910 17 6 0 -3.520946 -0.258244 -1.770975 18 6 0 2.648820 -0.981788 1.064805 19 6 0 -5.295032 -1.111725 0.193865 20 6 0 -4.854946 -0.468492 -2.098819 21 6 0 -3.099433 2.671286 1.364252 22 6 0 2.405632 -1.334634 2.361005 23 6 0 -5.718558 -0.891596 -1.105102 24 6 0 3.945447 -0.568352 0.497396 25 6 0 -2.664472 3.753304 -0.371655 26 6 0 5.125041 -0.624125 1.248501 27 6 0 4.006329 -0.107623 -0.821899 28 6 0 6.332221 -0.226262 0.702635 29 6 0 5.208914 0.291870 -1.378930 30 6 0 6.379057 0.234962 -0.616916 31 6 0 7.627769 0.647598 -1.187576 32 1 0 -1.534381 -2.011826 1.025358 33 1 0 -0.367373 1.031265 1.152888 34 1 0 -1.840884 0.414394 1.931314 35 1 0 -0.152136 -2.126600 -1.698656 36 1 0 -1.796697 -2.698738 -1.361635 37 1 0 -0.410307 -3.496095 -0.604001 38 1 0 -1.061901 1.216713 -1.353985 39 1 0 -2.822798 0.065046 -2.532459 40 1 0 -5.975421 -1.444171 0.967214 41 1 0 -5.223991 -0.310157 -3.104723 42 1 0 -3.501704 2.306720 2.298555 43 1 0 3.091904 -1.375225 3.193050 44 1 0 -2.689618 4.510785 -1.142073 45 1 0 5.107765 -0.987402 2.269341 46 1 0 3.094584 -0.065973 -1.404009 47 1 0 7.240208 -0.273909 1.292338 48 1 0 5.246033 0.649022 -2.401573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418668 0.000000 3 F 8.739306 4.677175 0.000000 4 O 4.621137 4.258391 6.295939 0.000000 5 N 5.098847 3.609351 6.181577 2.939057 0.000000 6 N 2.557019 5.304021 8.710253 3.123682 4.800023 7 N 5.965143 4.731226 6.519585 2.783516 1.353619 8 N 7.173635 4.977728 6.380075 4.795115 2.186329 9 N 9.344851 12.814189 15.787032 9.536449 11.060752 10 C 3.868210 2.879219 5.666505 1.409208 2.480749 11 C 2.833562 3.073082 6.359758 2.392442 3.842351 12 C 3.690261 2.947924 6.374281 2.407942 1.452773 13 C 5.022898 2.366911 4.131612 2.420319 2.913769 14 C 3.907568 4.078737 6.383863 2.817902 5.030543 15 C 1.746421 4.122571 7.830926 3.028286 4.311542 16 C 5.224246 1.354168 3.585332 3.732543 3.468000 17 C 6.263106 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231403 9.970691 4.402052 5.658845 19 C 6.523400 2.334337 2.343256 4.864555 4.503737 20 C 7.400928 4.104794 2.352579 4.138416 4.649510 21 C 5.974334 3.823147 6.096883 4.213001 1.339807 22 C 1.715954 5.987215 10.143488 5.145477 5.886056 23 C 7.484990 3.585755 1.342516 4.990994 4.981482 24 C 3.981276 7.611465 11.132775 5.194469 6.606813 25 C 7.101052 5.371543 6.595965 4.028462 2.091107 26 C 4.702331 8.697099 12.431399 6.561037 7.739848 27 C 4.972723 8.035812 11.077392 4.907406 6.668955 28 C 6.075435 9.970184 13.536621 7.480937 8.751651 29 C 6.288947 9.396981 12.299226 6.075907 7.816948 30 C 6.760021 10.287484 13.479574 7.274940 8.788663 31 C 8.189622 11.681934 14.744544 8.502927 10.026669 32 H 2.768347 2.316967 6.059568 3.303624 4.109155 33 H 3.302326 3.874601 7.430176 2.594442 2.073587 34 H 3.426749 2.292638 6.335071 3.354312 2.059988 35 H 4.375198 4.935861 6.942000 2.530222 5.197004 36 H 4.777783 3.898579 5.454445 3.106218 5.180179 37 H 3.805486 4.584561 7.067692 3.846047 5.941344 38 H 5.231076 4.596651 6.384621 0.976351 2.453996 39 H 6.480284 4.487372 4.492149 2.334602 3.854117 40 H 6.918773 2.572204 2.608140 5.835070 5.204713 41 H 8.358692 5.187641 2.592095 4.761303 5.444791 42 H 5.873658 3.459976 6.132770 4.887678 2.128966 43 H 2.451548 6.799508 11.102279 6.189602 6.712692 44 H 8.037835 6.371201 7.086704 4.624114 3.132391 45 H 4.431611 8.669656 12.663317 7.057691 7.992858 46 H 4.903114 7.418952 10.158632 3.976401 6.005675 47 H 6.773650 10.826348 14.527369 8.519944 9.660966 48 H 7.111387 9.874374 12.421787 6.227028 8.113313 6 7 8 9 10 6 N 0.000000 7 N 5.093217 0.000000 8 N 6.947741 2.248898 0.000000 9 N 7.609872 10.680563 12.642913 0.000000 10 C 3.224685 2.980000 4.502921 10.372240 0.000000 11 C 2.493754 4.459140 5.942723 10.045716 1.559517 12 C 3.568238 2.435993 3.608314 10.405375 1.545851 13 C 4.668197 3.413904 4.411627 11.817379 1.534907 14 C 3.027305 5.387657 7.030847 10.102382 2.553246 15 C 1.294893 4.904327 6.495956 8.865637 2.559134 16 C 5.508118 4.296591 4.685409 12.907892 2.568487 17 C 5.501996 3.690981 4.730417 12.220616 2.550360 18 C 1.380568 6.006307 7.749490 6.860023 4.441391 19 C 6.838261 5.214132 5.233282 14.207315 3.858552 20 C 6.834362 4.712680 5.270069 13.576126 3.841789 21 C 6.039741 2.196551 1.321868 12.233262 3.608789 22 C 2.310578 6.499943 7.949311 7.762345 4.818611 23 C 7.385856 5.360447 5.483193 14.486423 4.323989 24 C 2.459529 6.715413 8.589095 5.385711 5.549943 25 C 6.396163 1.319570 1.353749 11.705391 4.131708 26 C 3.743323 7.901495 9.662920 4.826437 6.836980 27 C 2.835625 6.502035 8.556972 4.827242 5.604620 28 C 4.877911 8.754177 10.581140 3.505928 7.933839 29 C 4.218917 7.509812 9.577903 3.506099 6.895687 30 C 5.071038 8.581751 10.544876 2.591169 7.962260 31 C 6.470540 9.713665 11.681274 1.157571 9.283560 32 H 3.325163 4.971259 6.098589 10.933563 2.140046 33 H 2.951541 2.743596 4.155600 9.429202 2.160037 34 H 4.047383 3.307180 3.916462 11.086015 2.190178 35 H 2.800504 5.296377 7.178639 9.321612 2.831432 36 H 4.063909 5.512408 6.991765 11.066407 2.771023 37 H 3.260284 6.391633 7.987798 10.147512 3.500365 38 H 3.788407 1.936387 4.070608 9.705265 1.941836 39 H 5.285125 3.541977 4.966303 11.529362 2.717361 40 H 7.564623 6.049100 5.785892 15.040511 4.718576 41 H 7.581910 5.288372 5.856390 13.996052 4.713668 42 H 6.386384 3.225862 2.150125 12.831939 4.018086 43 H 3.353033 7.361694 8.692858 7.728324 5.838062 44 H 7.104425 2.100427 2.150101 11.873726 4.966244 45 H 4.102470 8.320262 9.925765 5.627656 7.129301 46 H 2.456169 5.747360 7.888928 5.644797 4.820529 47 H 5.842585 9.707913 11.458333 3.488538 8.913252 48 H 4.847534 7.635358 9.765438 3.488565 7.219172 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905343 3.075127 0.000000 15 C 1.508258 2.909467 3.877587 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818632 4.482318 17 C 3.573393 3.637198 1.393821 3.638609 4.925891 18 C 3.677313 4.447555 5.913082 4.281664 2.220235 19 C 4.428747 4.394622 2.447023 4.838477 5.817755 20 C 4.743180 4.798098 2.435651 4.690805 6.173748 21 C 4.908794 2.534343 3.634399 6.131003 5.437118 22 C 3.915862 4.591321 6.199824 4.752885 2.436931 23 C 5.063106 5.076352 2.789101 5.180186 6.522414 24 C 4.944725 5.565205 7.049314 5.337731 3.586703 25 C 5.647758 3.482865 4.230555 6.577855 6.158296 26 C 6.169474 6.707384 8.342677 6.602199 4.727621 27 C 5.224439 5.801312 7.058291 5.391882 4.123074 28 C 7.360377 7.830157 9.444394 7.679120 5.974442 29 C 6.585160 7.066708 8.326628 6.662311 5.506887 30 C 7.541998 7.990008 9.440531 7.708092 6.303167 31 C 8.921022 9.314707 10.743306 9.019272 7.718508 32 H 1.092440 2.818186 2.632076 2.149123 2.107984 33 H 2.800632 1.090878 3.464901 4.150945 2.584247 34 H 2.763594 1.088427 2.829351 4.234780 3.124241 35 H 2.166123 4.184946 3.545938 1.089664 2.747351 36 H 2.173305 4.243531 2.706230 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717028 38 H 3.226267 2.421531 2.732425 3.781758 3.762080 39 H 3.769769 3.874670 2.128795 3.657331 4.961781 40 H 5.135175 5.076601 3.422168 5.610723 6.452113 41 H 5.629611 5.706795 3.420859 5.400943 7.035442 42 H 5.100003 2.872166 3.948704 6.410264 5.617555 43 H 4.949695 5.471052 7.202031 5.791725 3.495944 44 H 6.495762 4.466434 5.026130 7.293367 6.997887 45 H 6.352793 6.890062 8.610564 6.900584 4.854688 46 H 4.573730 5.193781 6.211183 4.641323 3.716937 47 H 8.298165 8.735732 10.428535 8.649577 6.869481 48 H 7.048108 7.490955 8.572881 6.996077 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635549 6.828703 0.000000 19 C 1.381782 2.781440 7.992510 0.000000 20 C 2.750847 1.389691 8.159565 2.421534 0.000000 21 C 3.770504 4.311550 6.817407 4.527873 4.993285 22 C 6.655324 7.304534 1.365201 8.002901 8.564825 23 C 2.360044 2.382020 8.644631 1.383888 1.382866 24 C 7.911167 7.809526 1.474490 9.261417 9.175904 25 C 4.891843 4.334069 7.260550 5.559511 5.060121 26 C 9.121530 9.165380 2.508652 10.484652 10.527531 27 C 8.106976 7.588367 2.483274 9.410384 8.960075 28 C 10.315368 10.158970 3.777489 11.672014 11.535142 29 C 9.426484 8.755957 3.761399 10.713387 10.118185 30 C 10.455557 9.979237 4.268880 11.779444 11.353136 31 C 11.805014 11.200659 5.702460 13.114968 12.565595 32 H 2.729758 3.852398 4.308330 3.955257 4.813368 33 H 4.129990 4.489636 3.627336 5.458384 5.741183 34 H 2.885651 4.120922 4.780963 4.156791 5.109406 35 H 4.551892 3.852904 4.097886 5.573239 5.002587 36 H 3.361467 3.016059 5.347724 4.144460 3.856206 37 H 4.532273 4.639137 4.297082 5.493847 5.581727 38 H 4.018286 2.897634 4.945039 5.073152 4.216857 39 H 3.347142 1.082491 6.631348 3.863881 2.145304 40 H 2.150119 3.863748 8.637179 1.082366 3.407048 41 H 3.833834 2.163779 8.934048 3.395327 1.083100 42 H 3.711038 4.810456 7.082752 4.396761 5.373078 43 H 7.575005 8.343799 2.209195 8.910962 9.590541 44 H 5.775742 4.881625 7.971047 6.339206 5.513366 45 H 9.244688 9.555652 2.738129 10.608546 10.890624 46 H 7.344154 6.628490 2.670668 8.604212 7.989982 47 H 11.246506 11.188681 4.651204 12.611139 12.563063 48 H 9.763944 8.836329 4.628264 10.997754 10.167117 21 22 23 24 25 21 C 0.000000 22 C 6.880891 0.000000 23 C 5.064746 8.843791 0.000000 24 C 7.802373 2.535992 9.801299 0.000000 25 C 2.091251 7.685083 5.607181 7.944997 0.000000 26 C 8.860875 3.022858 11.099307 1.399540 9.080930 27 C 7.936842 3.768112 9.760545 1.398756 7.720691 28 C 9.888863 4.404177 12.203763 2.419884 9.896036 29 C 9.067265 4.948840 10.994781 2.420110 8.659465 30 C 9.985113 5.207663 12.159759 2.794542 9.706920 31 C 11.210710 6.617581 13.435042 4.228139 10.781529 32 H 4.949321 4.215003 4.827122 5.691298 6.038665 33 H 3.193508 3.840128 6.118095 4.646381 3.874324 34 H 2.645575 4.612660 5.095271 6.041815 4.138875 35 H 6.409967 4.863151 5.732591 4.903159 6.530393 36 H 6.161553 5.777404 4.325802 6.400527 6.584978 37 H 7.010136 4.625223 5.933974 5.362588 7.595329 38 H 3.695420 5.686327 5.117750 5.629174 3.157134 39 H 4.696102 7.296682 3.367186 7.442469 4.277544 40 H 5.036460 8.496865 2.160049 9.970527 6.306243 41 H 5.777066 9.441127 2.140363 9.854974 5.525623 42 H 1.080579 6.939739 5.169966 8.183536 3.150172 43 H 7.619147 1.079313 9.814899 2.940430 8.493809 44 H 3.135821 8.508940 6.193671 8.515255 1.080719 45 H 9.031240 2.725893 11.340428 2.160180 9.479284 46 H 7.315853 4.032305 8.856775 2.142823 6.987085 47 H 10.751163 5.063625 13.193137 3.402070 10.820813 48 H 9.376449 5.889390 11.147941 3.402579 8.736888 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143111 8.073154 7.520615 8.388541 33 H 5.737253 4.932152 6.831447 6.168613 7.020016 34 H 7.075935 6.484025 8.289736 7.789247 8.607735 35 H 6.228303 4.705083 7.171078 5.889998 7.028771 36 H 7.682921 6.378111 8.743777 7.617258 8.718036 37 H 6.505386 5.570987 7.606627 6.820912 7.747026 38 H 6.959876 5.265353 7.809283 6.338697 7.541549 39 H 8.828292 7.042216 9.714168 8.117295 9.400655 40 H 11.134265 10.228520 12.370584 11.558875 12.568297 41 H 11.231722 9.510579 12.167540 10.591804 11.879270 42 H 9.171325 8.481560 10.279544 9.667388 10.508168 43 H 2.911884 4.308457 4.245225 5.306971 5.283363 44 H 9.651479 8.140511 10.355488 8.957798 10.039887 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339501 3.261683 0.000000 34 H 9.971823 2.607920 1.776995 0.000000 35 H 8.275524 3.056800 4.260252 4.741857 0.000000 36 H 10.002441 2.497677 4.720033 4.531783 1.773557 37 H 9.062087 2.474148 4.856490 4.875069 1.772128 38 H 8.709877 4.038314 2.607906 3.470406 3.481985 39 H 10.552839 4.316419 4.532601 4.583827 3.554008 40 H 13.930736 4.477550 6.132900 4.634453 6.440747 41 H 13.029216 5.793657 6.596469 6.109997 5.567783 42 H 11.780109 4.913373 3.572585 2.544423 6.844825 43 H 6.622369 5.148463 4.681886 5.396954 5.917529 44 H 11.017021 6.969705 4.771449 5.191000 7.127656 45 H 4.579730 6.834841 5.941265 7.096690 6.686504 46 H 4.594104 5.578126 4.441486 5.976117 3.856708 47 H 2.673828 8.949024 7.719988 9.129527 8.186895 48 H 2.673286 8.049719 6.655121 8.309834 6.110515 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983810 4.816390 0.000000 39 H 3.172099 4.713893 2.411617 0.000000 40 H 4.945626 6.135928 6.050698 4.946158 0.000000 41 H 4.526590 6.290895 4.766488 2.496796 4.293170 42 H 6.431069 7.187088 4.525682 5.368865 4.686249 43 H 6.811407 5.584010 6.681899 8.357005 9.336781 44 H 7.267925 8.342356 3.680391 4.659990 7.120891 45 H 7.986504 6.708111 7.486748 9.330528 11.168760 46 H 5.554987 4.968904 4.350190 6.025444 9.475607 47 H 9.725688 8.515219 8.840248 10.770703 13.271325 48 H 7.866957 7.239298 6.419482 8.090994 11.901732 41 42 43 44 45 41 H 0.000000 42 H 6.245777 0.000000 43 H 10.485725 7.604769 0.000000 44 H 5.789346 4.165970 9.320107 0.000000 45 H 11.665522 9.218191 2.251075 10.132472 0.000000 46 H 8.494159 7.927778 4.779864 7.380536 4.288990 47 H 13.217099 11.093276 4.694041 11.288095 2.451717 48 H 10.537355 10.067873 6.327531 8.914825 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745637 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719871556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2169 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1529 421. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000555 -0.000003595 -0.000002844 2 9 0.000000439 -0.000002525 -0.000000566 3 9 -0.000000355 0.000001672 0.000000505 4 8 -0.000000397 0.000001593 0.000000577 5 7 -0.000000098 -0.000001337 0.000003886 6 7 0.000000303 -0.000000186 -0.000001586 7 7 -0.000000072 0.000000438 0.000003919 8 7 0.000000520 -0.000001185 0.000006130 9 7 -0.000000516 0.000002534 -0.000000831 10 6 0.000000131 0.000000139 0.000000319 11 6 0.000000080 -0.000000283 -0.000001609 12 6 0.000000334 -0.000001356 0.000001490 13 6 -0.000000321 0.000000595 -0.000000081 14 6 -0.000000069 0.000000987 -0.000003373 15 6 0.000000350 -0.000001328 -0.000001626 16 6 -0.000000021 -0.000000930 0.000000303 17 6 -0.000000483 0.000002340 0.000000764 18 6 -0.000000142 -0.000001553 -0.000002252 19 6 0.000000331 -0.000000435 0.000000174 20 6 -0.000000680 0.000002666 0.000000870 21 6 0.000000318 -0.000002042 0.000004657 22 6 0.000000853 -0.000003148 -0.000002022 23 6 -0.000000172 0.000001397 0.000000108 24 6 0.000000338 -0.000000550 -0.000001661 25 6 -0.000000666 0.000000684 0.000006246 26 6 0.000000560 -0.000001565 -0.000002079 27 6 -0.000000283 0.000001335 -0.000001400 28 6 0.000000010 -0.000000887 -0.000001589 29 6 -0.000000372 0.000001969 -0.000000734 30 6 -0.000000141 0.000001123 -0.000001520 31 6 -0.000000309 0.000001807 -0.000000985 32 1 0.000000400 -0.000001438 -0.000002255 33 1 0.000000266 -0.000001581 0.000001686 34 1 0.000000455 -0.000002869 0.000001140 35 1 -0.000000389 0.000002353 -0.000002714 36 1 -0.000000240 0.000001821 -0.000003093 37 1 -0.000000112 0.000000824 -0.000004560 38 1 -0.000000342 0.000001891 0.000002148 39 1 -0.000000575 0.000003355 0.000001047 40 1 0.000000278 -0.000001574 -0.000000279 41 1 -0.000000864 0.000004074 0.000001080 42 1 0.000000515 -0.000003219 0.000004211 43 1 0.000000974 -0.000004296 -0.000002631 44 1 -0.000000389 0.000001415 0.000007011 45 1 0.000000613 -0.000002982 -0.000002615 46 1 -0.000000335 0.000001962 -0.000000750 47 1 0.000000397 -0.000001555 -0.000002179 48 1 -0.000000675 0.000003444 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007011 RMS 0.000001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000090 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= 5.68D-11 DEPred=-2.09D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00117 0.00278 0.00339 0.00347 0.00562 Eigenvalues --- 0.00704 0.01023 0.01297 0.01536 0.01602 Eigenvalues --- 0.01847 0.01870 0.02010 0.02116 0.02126 Eigenvalues --- 0.02173 0.02180 0.02197 0.02214 0.02221 Eigenvalues --- 0.02231 0.02237 0.02258 0.02263 0.02272 Eigenvalues --- 0.02286 0.02305 0.02315 0.02337 0.02514 Eigenvalues --- 0.02533 0.02887 0.03031 0.03912 0.04532 Eigenvalues --- 0.04956 0.05056 0.05507 0.05584 0.05685 Eigenvalues --- 0.05730 0.05908 0.06722 0.06822 0.07225 Eigenvalues --- 0.07810 0.08318 0.08422 0.09399 0.12478 Eigenvalues --- 0.14763 0.15030 0.15635 0.15976 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16028 0.16088 0.16118 0.16613 0.17423 Eigenvalues --- 0.18258 0.19164 0.20564 0.21983 0.22351 Eigenvalues --- 0.22774 0.23136 0.23453 0.23926 0.24152 Eigenvalues --- 0.24232 0.24684 0.24862 0.24885 0.25007 Eigenvalues --- 0.25114 0.25792 0.26137 0.26763 0.27642 Eigenvalues --- 0.28547 0.29297 0.29558 0.30796 0.32059 Eigenvalues --- 0.32495 0.32554 0.34125 0.34572 0.34705 Eigenvalues --- 0.34787 0.34854 0.35007 0.35179 0.35416 Eigenvalues --- 0.35516 0.35541 0.35553 0.35632 0.35711 Eigenvalues --- 0.35777 0.35800 0.35811 0.36057 0.36217 Eigenvalues --- 0.36548 0.40729 0.42404 0.42694 0.42854 Eigenvalues --- 0.43416 0.44442 0.45721 0.46148 0.46748 Eigenvalues --- 0.47010 0.47155 0.47716 0.47969 0.48126 Eigenvalues --- 0.48787 0.49772 0.49905 0.51446 0.52652 Eigenvalues --- 0.53125 0.54933 0.55421 0.56627 0.61539 Eigenvalues --- 0.64126 0.66401 1.29921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.14959172D-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= 1.17293119D-03 Quartic linear search produced a step of -0.87977. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 0.00000 -0.00000 1.87127 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3.13822 D101 -3.13613 0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 0.00000 -0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 -0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 -0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 -0.00000 -0.00000 0.00000 0.00000 3.13724 D106 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 -0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.066353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737072 2.564738 2 9 0 -3.544778 -1.107363 1.738459 3 9 0 -7.011340 -1.099637 -1.401421 4 8 0 -0.866043 0.263486 -1.274688 5 7 0 -2.120263 2.042333 0.700327 6 7 0 1.542523 -1.025591 0.240075 7 7 0 -1.828651 2.733628 -0.426331 8 7 0 -3.467592 3.764084 0.718036 9 7 0 8.636030 0.981151 -1.648123 10 6 0 -1.556168 -0.220557 -0.145398 11 6 0 -0.890703 -1.571304 0.260471 12 6 0 -1.423963 0.804108 1.004489 13 6 0 -3.034904 -0.459611 -0.480260 14 6 0 -0.808301 -2.532558 -0.929241 15 6 0 0.475832 -1.395609 0.874113 16 6 0 -3.959173 -0.888794 0.467918 17 6 0 -3.520966 -0.258243 -1.770970 18 6 0 2.648812 -0.981800 1.064801 19 6 0 -5.295036 -1.111725 0.193886 20 6 0 -4.854970 -0.468484 -2.098801 21 6 0 -3.099378 2.671311 1.364256 22 6 0 2.405625 -1.334671 2.360994 23 6 0 -5.718573 -0.891589 -1.105076 24 6 0 3.945438 -0.568349 0.497400 25 6 0 -2.664430 3.753310 -0.371666 26 6 0 5.125024 -0.624085 1.248520 27 6 0 4.006328 -0.107645 -0.821903 28 6 0 6.332203 -0.226211 0.702661 29 6 0 5.208912 0.291860 -1.378927 30 6 0 6.379047 0.234988 -0.616899 31 6 0 7.627758 0.647637 -1.187552 32 1 0 -1.534388 -2.011842 1.025339 33 1 0 -0.367361 1.031243 1.152870 34 1 0 -1.840877 0.414386 1.931296 35 1 0 -0.152127 -2.126617 -1.698666 36 1 0 -1.796699 -2.698734 -1.361665 37 1 0 -0.410329 -3.496113 -0.604020 38 1 0 -1.061904 1.216696 -1.354005 39 1 0 -2.822823 0.065046 -2.532459 40 1 0 -5.975418 -1.444172 0.967239 41 1 0 -5.224025 -0.310144 -3.104700 42 1 0 -3.501638 2.306761 2.298569 43 1 0 3.091897 -1.375278 3.193038 44 1 0 -2.689574 4.510788 -1.142087 45 1 0 5.107743 -0.987340 2.269369 46 1 0 3.094589 -0.066022 -1.404024 47 1 0 7.240184 -0.273828 1.292377 48 1 0 5.246036 0.648992 -2.401577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739297 4.677174 0.000000 4 O 4.621154 4.258393 6.295939 0.000000 5 N 5.098863 3.609369 6.181582 2.939056 0.000000 6 N 2.557018 5.304006 8.710257 3.123687 4.799999 7 N 5.965162 4.731239 6.519585 2.783510 1.353620 8 N 7.173647 4.977772 6.380127 4.795122 2.186329 9 N 9.344852 12.814169 15.787044 9.536450 11.060704 10 C 3.868219 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359760 2.392442 3.842352 12 C 3.690276 2.947930 6.374279 2.407944 1.452773 13 C 5.022898 2.366911 4.131611 2.420320 2.913774 14 C 3.907560 4.078739 6.383879 2.817895 5.030543 15 C 1.746420 4.122557 7.830926 3.028295 4.311537 16 C 5.224236 1.354168 3.585332 3.732543 3.468012 17 C 6.263110 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231384 9.970691 4.402062 5.658825 19 C 6.523388 2.334337 2.343256 4.864555 4.503748 20 C 7.400927 4.104795 2.352578 4.138416 4.649510 21 C 5.974345 3.823190 6.096922 4.213008 1.339807 22 C 1.715954 5.987196 10.143483 5.145494 5.886054 23 C 7.484983 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611445 11.132779 5.194477 6.606782 25 C 7.101068 5.371572 6.595992 4.028463 2.091107 26 C 4.702331 8.697072 12.431399 6.561040 7.739799 27 C 4.972723 8.035800 11.077405 4.907417 6.668936 28 C 6.075435 9.970158 13.536623 7.480939 8.751599 29 C 6.288948 9.396968 12.299241 6.075915 7.816921 30 C 6.760021 10.287464 13.479583 7.274945 8.788620 31 C 8.189623 11.681914 14.744555 8.502929 10.026623 32 H 2.768343 2.316957 6.059562 3.303623 4.109162 33 H 3.302342 3.874600 7.430176 2.594450 2.073587 34 H 3.426766 2.292637 6.335058 3.354312 2.059988 35 H 4.375182 4.935868 6.942035 2.530223 5.197006 36 H 4.777779 3.898591 5.454464 3.106193 5.180176 37 H 3.805475 4.584551 7.067694 3.846045 5.941345 38 H 5.231093 4.596656 6.384625 0.976351 2.453993 39 H 6.480292 4.487371 4.492150 2.334600 3.854109 40 H 6.918756 2.572204 2.608139 5.835071 5.204727 41 H 8.358694 5.187642 2.592095 4.761303 5.444789 42 H 5.873666 3.460032 6.132820 4.887689 2.128966 43 H 2.451548 6.799488 11.102272 6.189622 6.712696 44 H 8.037851 6.371228 7.086733 4.624113 3.132391 45 H 4.431611 8.669625 12.663313 7.057693 7.992802 46 H 4.903115 7.418947 10.158650 3.976418 6.005675 47 H 6.773650 10.826318 14.527369 8.519943 9.660905 48 H 7.111388 9.874366 12.421807 6.227038 8.113296 6 7 8 9 10 6 N 0.000000 7 N 5.093196 0.000000 8 N 6.947711 2.248898 0.000000 9 N 7.609872 10.680520 12.642828 0.000000 10 C 3.224679 2.979997 4.502935 10.372232 0.000000 11 C 2.493755 4.459136 5.942734 10.045717 1.559517 12 C 3.568216 2.435994 3.608315 10.405343 1.545851 13 C 4.668197 3.413903 4.411659 11.817378 1.534907 14 C 3.027313 5.387648 7.030864 10.102393 2.553246 15 C 1.294894 4.904324 6.495951 8.865637 2.559135 16 C 5.508111 4.296598 4.685455 12.907884 2.568488 17 C 5.502004 3.690973 4.730445 12.220629 2.550360 18 C 1.380567 6.006294 7.749456 6.860023 4.441388 19 C 6.838257 5.214138 5.233335 14.207312 3.858552 20 C 6.834371 4.712673 5.270107 13.576142 3.841790 21 C 6.039712 2.196551 1.321868 12.233188 3.608802 22 C 2.310578 6.499949 7.949296 7.762345 4.818615 23 C 7.385859 5.360447 5.483242 14.486432 4.323990 24 C 2.459529 6.715388 8.589044 5.385711 5.549938 25 C 6.396137 1.319570 1.353749 11.705324 4.131713 26 C 3.743325 7.901453 9.662841 4.826437 6.836971 27 C 2.835623 6.502022 8.556937 4.827242 5.604620 28 C 4.877912 8.754131 10.581052 3.505928 7.933828 29 C 4.218916 7.509791 9.577855 3.506099 6.895685 30 C 5.071038 8.581714 10.544803 2.591169 7.962253 31 C 6.470540 9.713624 11.681194 1.157571 9.283552 32 H 3.325163 4.971259 6.098609 10.933563 2.140047 33 H 2.951511 2.743603 4.155591 9.429164 2.160038 34 H 4.047365 3.307180 3.916463 11.085985 2.190176 35 H 2.800503 5.296372 7.178657 9.321614 2.831438 36 H 4.063913 5.512389 6.991785 11.066411 2.771015 37 H 3.260308 6.391627 7.987813 10.147545 3.500365 38 H 3.788402 1.936379 4.070611 9.705252 1.941836 39 H 5.285138 3.541960 4.966319 11.529381 2.717360 40 H 7.564616 6.049110 5.785951 15.040503 4.718577 41 H 7.581924 5.288362 5.856424 13.996078 4.713669 42 H 6.386355 3.225862 2.150125 12.831859 4.018104 43 H 3.353033 7.361707 8.692846 7.728326 5.838068 44 H 7.104401 2.100426 2.150102 11.873656 4.966248 45 H 4.102474 8.320214 9.925676 5.627656 7.129289 46 H 2.456164 5.747366 7.888920 5.644797 4.820535 47 H 5.842587 9.707858 11.458231 3.488538 8.913239 48 H 4.847532 7.635345 9.765403 3.488565 7.219172 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818639 4.482312 17 C 3.573397 3.637194 1.393821 3.638622 4.925897 18 C 3.677313 4.447539 5.913081 4.281668 2.220235 19 C 4.428746 4.394621 2.447022 4.838488 5.817749 20 C 4.743184 4.798094 2.435651 4.690821 6.173753 21 C 4.908806 2.534344 3.634428 6.131021 5.437114 22 C 3.915862 4.591321 6.199824 4.752883 2.436930 23 C 5.063108 5.076350 2.789100 5.180200 6.522414 24 C 4.944726 5.565181 7.049313 5.337739 3.586703 25 C 5.647762 3.482865 4.230573 6.577860 6.158293 26 C 6.169477 6.707348 8.342671 6.602216 4.727623 27 C 5.224438 5.801298 7.058296 5.391881 4.123073 28 C 7.360379 7.830119 9.444388 7.679136 5.974443 29 C 6.585159 7.066689 8.326633 6.662312 5.506886 30 C 7.541998 7.989978 9.440530 7.708102 6.303167 31 C 8.921023 9.314675 10.743306 9.019282 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829342 4.234781 3.124237 35 H 2.166123 4.184945 3.545959 1.089664 2.747345 36 H 2.173305 4.243527 2.706233 1.091575 3.444015 37 H 2.164022 4.701771 4.015477 1.092057 2.717034 38 H 3.226266 2.421530 2.732429 3.781752 3.762085 39 H 3.769773 3.874664 2.128794 3.657343 4.961791 40 H 5.135173 5.076603 3.422168 5.610733 6.452105 41 H 5.629617 5.706791 3.420859 5.400960 7.035450 42 H 5.100021 2.872167 3.948740 6.410291 5.617551 43 H 4.949695 5.471057 7.202032 5.791721 3.495944 44 H 6.495764 4.466434 5.026145 7.293368 6.997884 45 H 6.352798 6.890021 8.610555 6.900607 4.854691 46 H 4.573726 5.193782 6.211194 4.641311 3.716934 47 H 8.298168 8.735689 10.428528 8.649598 6.869483 48 H 7.048106 7.490943 8.572889 6.996073 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828712 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770546 4.311574 6.817374 4.527918 4.993314 22 C 6.655313 7.304540 1.365201 8.002889 8.564829 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809537 1.474491 9.261411 9.175915 25 C 4.891870 4.334082 7.260527 5.559541 5.060139 26 C 9.121515 9.165387 2.508652 10.484641 10.527538 27 C 8.106974 7.588383 2.483274 9.410386 8.960093 28 C 10.315354 10.158977 3.777489 11.672003 11.535152 29 C 9.426482 8.755974 3.761400 10.713389 10.118204 30 C 10.455549 9.979249 4.268880 11.779440 11.353151 31 C 11.805006 11.200672 5.702460 13.114965 12.565612 32 H 2.729750 3.852395 4.308330 3.955249 4.813364 33 H 4.129990 4.489637 3.627313 5.458383 5.741183 34 H 2.885643 4.120911 4.780948 4.156780 5.109394 35 H 4.551911 3.852938 4.097880 5.573264 5.002624 36 H 3.361480 3.016061 5.347726 4.144477 3.856216 37 H 4.532268 4.639142 4.297101 5.493844 5.581733 38 H 4.018291 2.897636 4.945041 5.073156 4.216859 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711091 4.810485 7.082716 4.396818 5.373115 43 H 7.574994 8.343806 2.209195 8.910949 9.590544 44 H 5.775767 4.881635 7.971025 6.339235 5.513383 45 H 9.244669 9.555655 2.738130 10.608530 10.890628 46 H 7.344159 6.628512 2.670667 8.604220 7.990004 47 H 11.246488 11.188686 4.651205 12.611125 12.563070 48 H 9.763947 8.836350 4.628264 10.997761 10.167141 21 22 23 24 25 21 C 0.000000 22 C 6.880875 0.000000 23 C 5.064784 8.843787 0.000000 24 C 7.802325 2.535992 9.801302 0.000000 25 C 2.091251 7.685079 5.607207 7.944958 0.000000 26 C 8.860803 3.022857 11.099305 1.399540 9.080869 27 C 7.936810 3.768114 9.760556 1.398756 7.720666 28 C 9.888785 4.404176 12.203764 2.419884 9.895967 29 C 9.067223 4.948842 10.994793 2.420110 8.659429 30 C 9.985048 5.207664 12.159766 2.794542 9.706863 31 C 11.210639 6.617582 13.435050 4.228139 10.781465 32 H 4.949341 4.215001 4.827116 5.691298 6.038674 33 H 3.193498 3.840126 6.118094 4.646350 3.874324 34 H 2.645576 4.612659 5.095258 6.041794 4.138875 35 H 6.409985 4.863139 5.732623 4.903157 6.530401 36 H 6.161575 5.777403 4.325819 6.400532 6.584977 37 H 7.010151 4.625228 5.933976 5.362614 7.595334 38 H 3.695423 5.686339 5.117753 5.629171 3.157133 39 H 4.696114 7.296695 3.367186 7.442485 4.277546 40 H 5.036509 8.496848 2.160049 9.970516 6.306277 41 H 5.777090 9.441135 2.140363 9.854991 5.525637 42 H 1.080579 6.939718 5.170014 8.183484 3.150172 43 H 7.619135 1.079313 9.814894 2.940431 8.493811 44 H 3.135821 8.508938 6.193697 8.515217 1.080719 45 H 9.031157 2.725890 11.340422 2.160181 9.479214 46 H 7.315846 4.032308 8.856791 2.142823 6.987084 47 H 10.751072 5.063624 13.193134 3.402070 10.820732 48 H 9.376418 5.889392 11.147958 3.402579 8.736864 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143110 8.073156 7.520613 8.388542 33 H 5.737208 4.932134 6.831401 6.168590 7.019980 34 H 7.075902 6.484013 8.289701 7.789231 8.607708 35 H 6.228309 4.705073 7.171085 5.889992 7.028772 36 H 7.682935 6.378104 8.743790 7.617253 8.718040 37 H 6.505427 5.571001 7.606669 6.820930 7.747058 38 H 6.959863 5.265357 7.809269 6.338696 7.541540 39 H 8.828305 7.042238 9.714182 8.117317 9.400673 40 H 11.134248 10.228518 12.370568 11.558873 12.568288 41 H 11.231737 9.510604 12.167557 10.591831 11.879293 42 H 9.171246 8.481524 10.279460 9.667341 10.508098 43 H 2.911880 4.308461 4.245223 5.306974 5.283364 44 H 9.651418 8.140487 10.355419 8.957763 10.039829 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339463 3.261684 0.000000 34 H 9.971794 2.607926 1.776995 0.000000 35 H 8.275526 3.056799 4.260243 4.741857 0.000000 36 H 10.002445 2.497683 4.720024 4.531784 1.773557 37 H 9.062119 2.474142 4.856487 4.875069 1.772128 38 H 8.709865 4.038313 2.607912 3.470405 3.481986 39 H 10.552859 4.316417 4.532602 4.583816 3.554042 40 H 13.930728 4.477541 6.132898 4.634444 6.440769 41 H 13.029241 5.793654 6.596470 6.109984 5.567823 42 H 11.780033 4.913402 3.572571 2.544425 6.844849 43 H 6.622370 5.148460 4.681890 5.396957 5.917515 44 H 11.016956 6.969712 4.771450 5.191000 7.127662 45 H 4.579729 6.834846 5.941213 7.096651 6.686516 46 H 4.594104 5.578121 4.441485 5.976117 3.856686 47 H 2.673828 8.949028 7.719936 9.129487 8.186906 48 H 2.673286 8.049717 6.655106 8.309824 6.110504 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816389 0.000000 39 H 3.172092 4.713901 2.411615 0.000000 40 H 4.945646 6.135922 6.050704 4.946158 0.000000 41 H 4.526599 6.290904 4.766490 2.496798 4.293170 42 H 6.431105 7.187111 4.525687 5.368883 4.686312 43 H 6.811405 5.584011 6.681916 8.357019 9.336762 44 H 7.267919 8.342358 3.680388 4.659990 7.120925 45 H 7.986527 6.708161 7.486732 9.330538 11.168738 46 H 5.554967 4.968901 4.350207 6.025471 9.475611 47 H 9.725706 8.515267 8.840230 10.770715 13.271305 48 H 7.866944 7.239308 6.419486 8.091020 11.901735 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485733 7.604748 0.000000 44 H 5.789359 4.165970 9.320112 0.000000 45 H 11.665533 9.218102 2.251066 10.132403 0.000000 46 H 8.494188 7.927768 4.779868 7.380537 4.288990 47 H 13.217114 11.093178 4.694038 11.288014 2.451717 48 H 10.537386 10.067839 6.327536 8.914801 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715181819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2351 1734. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000716 -0.000003480 -0.000002522 2 9 0.000000486 -0.000002543 -0.000000465 3 9 -0.000000337 0.000001671 0.000000481 4 8 -0.000000324 0.000001711 0.000000758 5 7 0.000000244 -0.000001009 0.000003646 6 7 0.000000162 -0.000000485 -0.000001748 7 7 -0.000000123 0.000000500 0.000004281 8 7 0.000000157 -0.000001168 0.000006218 9 7 -0.000000459 0.000002516 -0.000000831 10 6 -0.000000042 0.000000076 0.000000254 11 6 0.000000093 -0.000000383 -0.000001801 12 6 0.000000158 -0.000001535 0.000001591 13 6 -0.000000150 0.000000585 0.000000240 14 6 -0.000000159 0.000001206 -0.000003191 15 6 0.000000259 -0.000001211 -0.000001863 16 6 0.000000107 -0.000000796 -0.000000048 17 6 -0.000000438 0.000002284 0.000000753 18 6 0.000000239 -0.000001408 -0.000001980 19 6 0.000000160 -0.000000464 0.000000041 20 6 -0.000000572 0.000002697 0.000000779 21 6 0.000000167 -0.000002031 0.000004570 22 6 0.000000689 -0.000003155 -0.000002287 23 6 -0.000000261 0.000001321 0.000000373 24 6 0.000000181 -0.000000583 -0.000001716 25 6 -0.000000358 0.000000436 0.000006058 26 6 0.000000392 -0.000001591 -0.000002094 27 6 -0.000000226 0.000001256 -0.000001135 28 6 0.000000184 -0.000000775 -0.000001852 29 6 -0.000000364 0.000001994 -0.000000861 30 6 -0.000000159 0.000001037 -0.000001280 31 6 -0.000000344 0.000001836 -0.000001020 32 1 0.000000372 -0.000001480 -0.000002236 33 1 0.000000284 -0.000001597 0.000001585 34 1 0.000000560 -0.000002756 0.000001199 35 1 -0.000000408 0.000002322 -0.000002773 36 1 -0.000000262 0.000001763 -0.000003103 37 1 -0.000000025 0.000000801 -0.000004584 38 1 -0.000000396 0.000001805 0.000002080 39 1 -0.000000666 0.000003368 0.000000965 40 1 0.000000299 -0.000001556 -0.000000282 41 1 -0.000000821 0.000004079 0.000001082 42 1 0.000000569 -0.000003285 0.000004221 43 1 0.000000902 -0.000004295 -0.000002589 44 1 -0.000000437 0.000001433 0.000007049 45 1 0.000000623 -0.000002959 -0.000002593 46 1 -0.000000368 0.000001976 -0.000000795 47 1 0.000000352 -0.000001547 -0.000002179 48 1 -0.000000657 0.000003416 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007049 RMS 0.000001918 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 0.000000059 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= -6.64D-11 DEPred=-3.07D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00227 0.00311 0.00371 0.00563 Eigenvalues --- 0.00720 0.01024 0.01321 0.01541 0.01600 Eigenvalues --- 0.01846 0.01880 0.02011 0.02115 0.02126 Eigenvalues --- 0.02173 0.02181 0.02200 0.02214 0.02222 Eigenvalues --- 0.02231 0.02237 0.02259 0.02260 0.02270 Eigenvalues --- 0.02287 0.02305 0.02315 0.02337 0.02515 Eigenvalues --- 0.02534 0.02888 0.03048 0.03912 0.04596 Eigenvalues --- 0.04960 0.05098 0.05523 0.05594 0.05682 Eigenvalues --- 0.05760 0.05927 0.06752 0.06846 0.07244 Eigenvalues --- 0.07895 0.08299 0.08460 0.09419 0.12706 Eigenvalues --- 0.15071 0.15193 0.15682 0.15976 0.15995 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16031 0.16090 0.16119 0.16645 0.17410 Eigenvalues --- 0.18353 0.19269 0.20679 0.21992 0.22387 Eigenvalues --- 0.22780 0.23216 0.23567 0.24016 0.24226 Eigenvalues --- 0.24250 0.24719 0.24855 0.24883 0.25013 Eigenvalues --- 0.25113 0.25797 0.26146 0.26738 0.27686 Eigenvalues --- 0.28624 0.29327 0.29567 0.30856 0.32042 Eigenvalues --- 0.32519 0.32922 0.34203 0.34573 0.34706 Eigenvalues --- 0.34795 0.34858 0.35009 0.35209 0.35447 Eigenvalues --- 0.35516 0.35553 0.35577 0.35632 0.35714 Eigenvalues --- 0.35785 0.35801 0.35862 0.36065 0.36239 Eigenvalues --- 0.36554 0.40771 0.42418 0.42848 0.43028 Eigenvalues --- 0.43471 0.44543 0.45764 0.46229 0.46798 Eigenvalues --- 0.47152 0.47162 0.47730 0.48015 0.48145 Eigenvalues --- 0.48825 0.49795 0.50015 0.51553 0.52784 Eigenvalues --- 0.53229 0.55025 0.55639 0.56616 0.61597 Eigenvalues --- 0.64144 0.66627 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.04356258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19348 0.80652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 -0.00000 2.78638 R34 2.61517 0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 0.00000 2.64098 R50 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1.98291 0.00000 -0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 0.00000 2.16108 A42 2.13099 0.00000 -0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 A44 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A45 2.00011 0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 -0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 -0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 0.00000 2.06718 A52 2.12240 0.00000 -0.00000 0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A54 1.92773 0.00000 -0.00000 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0.00000 -0.00000 -0.73525 D7 1.38509 -0.00000 -0.00001 0.00000 -0.00000 1.38508 D8 3.11692 -0.00000 -0.00001 0.00001 0.00000 3.11693 D9 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D10 -0.97697 0.00000 -0.00001 0.00001 0.00000 -0.97697 D11 1.11343 0.00000 -0.00001 0.00002 0.00000 1.11344 D12 -3.11121 -0.00000 -0.00001 0.00002 0.00000 -3.11121 D13 2.13490 -0.00000 -0.00003 0.00003 0.00001 2.13490 D14 -2.05789 -0.00000 -0.00003 0.00003 0.00000 -2.05788 D15 0.00065 -0.00000 -0.00003 0.00003 0.00000 0.00066 D16 -0.00379 -0.00000 -0.00000 0.00000 -0.00000 -0.00379 D17 -3.13997 0.00000 -0.00000 0.00000 0.00000 -3.13997 D18 -3.11823 0.00000 0.00001 -0.00002 -0.00000 -3.11823 D19 0.02878 0.00000 0.00002 -0.00002 -0.00000 0.02878 D20 -0.00683 -0.00000 -0.00000 0.00000 0.00000 -0.00683 D21 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11929 D22 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D23 -3.13397 0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 0.00492 0.00000 -0.00000 0.00000 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0.00273 D79 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 -0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D87 3.13863 0.00000 -0.00000 0.00000 -0.00000 3.13863 D88 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03539 -0.00000 0.00003 -0.00005 -0.00001 -3.03541 D90 0.10680 -0.00000 0.00003 -0.00005 -0.00001 0.10679 D91 0.11100 -0.00000 0.00003 -0.00005 -0.00001 0.11099 D92 -3.02999 -0.00000 0.00003 -0.00005 -0.00001 -3.03000 D93 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D94 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13758 0.00000 -0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 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=-1.457316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737063 2.564737 2 9 0 -3.544778 -1.107368 1.738456 3 9 0 -7.011340 -1.099636 -1.401425 4 8 0 -0.866044 0.263490 -1.274687 5 7 0 -2.120264 2.042331 0.700333 6 7 0 1.542524 -1.025594 0.240071 7 7 0 -1.828658 2.733628 -0.426325 8 7 0 -3.467591 3.764083 0.718052 9 7 0 8.636035 0.981141 -1.648124 10 6 0 -1.556169 -0.220556 -0.145398 11 6 0 -0.890703 -1.571305 0.260467 12 6 0 -1.423963 0.804105 1.004490 13 6 0 -3.034905 -0.459610 -0.480261 14 6 0 -0.808300 -2.532555 -0.929247 15 6 0 0.475832 -1.395609 0.874110 16 6 0 -3.959173 -0.888796 0.467915 17 6 0 -3.520967 -0.258240 -1.770970 18 6 0 2.648812 -0.981798 1.064799 19 6 0 -5.295036 -1.111727 0.193882 20 6 0 -4.854970 -0.468480 -2.098803 21 6 0 -3.099375 2.671309 1.364269 22 6 0 2.405622 -1.334662 2.360994 23 6 0 -5.718573 -0.891588 -1.105079 24 6 0 3.945438 -0.568349 0.497399 25 6 0 -2.664435 3.753310 -0.371655 26 6 0 5.125021 -0.624066 1.248527 27 6 0 4.006333 -0.107666 -0.821912 28 6 0 6.332200 -0.226194 0.702668 29 6 0 5.208918 0.291836 -1.378936 30 6 0 6.379049 0.234983 -0.616900 31 6 0 7.627761 0.647628 -1.187553 32 1 0 -1.534387 -2.011844 1.025334 33 1 0 -0.367360 1.031241 1.152869 34 1 0 -1.840874 0.414381 1.931299 35 1 0 -0.152132 -2.126609 -1.698675 36 1 0 -1.796699 -2.698737 -1.361668 37 1 0 -0.410320 -3.496108 -0.604030 38 1 0 -1.061908 1.216699 -1.354003 39 1 0 -2.822823 0.065052 -2.532459 40 1 0 -5.975418 -1.444176 0.967235 41 1 0 -5.224025 -0.310138 -3.104702 42 1 0 -3.501630 2.306757 2.298583 43 1 0 3.091892 -1.375264 3.193040 44 1 0 -2.689582 4.510789 -1.142075 45 1 0 5.107736 -0.987303 2.269381 46 1 0 3.094597 -0.066057 -1.404038 47 1 0 7.240178 -0.273797 1.292389 48 1 0 5.246046 0.648951 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098850 3.609369 6.181583 2.939056 0.000000 6 N 2.557018 5.304007 8.710258 3.123688 4.800002 7 N 5.965152 4.731236 6.519580 2.783509 1.353619 8 N 7.173632 4.977773 6.380133 4.795124 2.186329 9 N 9.344852 12.814172 15.787046 9.536455 11.060712 10 C 3.868213 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359760 2.392442 3.842352 12 C 3.690264 2.947931 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420319 2.913774 14 C 3.907564 4.078740 6.383880 2.817895 5.030544 15 C 1.746421 4.122558 7.830926 3.028294 4.311536 16 C 5.224232 1.354168 3.585332 3.732543 3.468013 17 C 6.263106 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231384 9.970691 4.402062 5.658823 19 C 6.523384 2.334337 2.343256 4.864555 4.503748 20 C 7.400924 4.104795 2.352579 4.138415 4.649511 21 C 5.974329 3.823192 6.096930 4.213010 1.339807 22 C 1.715954 5.987193 10.143481 5.145490 5.886045 23 C 7.484980 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611446 11.132780 5.194478 6.606783 25 C 7.101057 5.371570 6.595991 4.028464 2.091107 26 C 4.702331 8.697070 12.431398 6.561038 7.739789 27 C 4.972724 8.035806 11.077408 4.907425 6.668951 28 C 6.075435 9.970157 13.536623 7.480938 8.751592 29 C 6.288948 9.396973 12.299244 6.075922 7.816937 30 C 6.760022 10.287466 13.479585 7.274948 8.788625 31 C 8.189623 11.681917 14.744557 8.502933 10.026630 32 H 2.768343 2.316958 6.059562 3.303623 4.109162 33 H 3.302331 3.874603 7.430176 2.594448 2.073587 34 H 3.426751 2.292640 6.335062 3.354312 2.059989 35 H 4.375190 4.935866 6.942029 2.530219 5.197004 36 H 4.777781 3.898590 5.454465 3.106199 5.180181 37 H 3.805481 4.584556 7.067700 3.846043 5.941345 38 H 5.231087 4.596655 6.384622 0.976351 2.453994 39 H 6.480289 4.487372 4.492150 2.334599 3.854111 40 H 6.918753 2.572204 2.608139 5.835071 5.204727 41 H 8.358691 5.187642 2.592095 4.761303 5.444790 42 H 5.873648 3.460037 6.132833 4.887691 2.128966 43 H 2.451548 6.799484 11.102269 6.189617 6.712683 44 H 8.037841 6.371225 7.086728 4.624114 3.132392 45 H 4.431611 8.669620 12.663311 7.057687 7.992783 46 H 4.903115 7.418956 10.158654 3.976431 6.005702 47 H 6.773650 10.826315 14.527368 8.519941 9.660893 48 H 7.111388 9.874373 12.421812 6.227049 8.113321 6 7 8 9 10 6 N 0.000000 7 N 5.093201 0.000000 8 N 6.947714 2.248898 0.000000 9 N 7.609872 10.680533 12.642837 0.000000 10 C 3.224681 2.979996 4.502937 10.372235 0.000000 11 C 2.493755 4.459135 5.942735 10.045717 1.559517 12 C 3.568218 2.435994 3.608315 10.405347 1.545851 13 C 4.668198 3.413899 4.411662 11.817381 1.534907 14 C 3.027311 5.387647 7.030867 10.102391 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508112 4.296594 4.685457 12.907887 2.568488 17 C 5.502005 3.690968 4.730450 12.220632 2.550360 18 C 1.380567 6.006294 7.749452 6.860023 4.441388 19 C 6.838259 5.214133 5.233339 14.207315 3.858552 20 C 6.834372 4.712668 5.270113 13.576145 3.841790 21 C 6.039714 2.196550 1.321868 12.233194 3.608804 22 C 2.310579 6.499943 7.949283 7.762346 4.818611 23 C 7.385860 5.360442 5.483247 14.486435 4.323990 24 C 2.459530 6.715393 8.589043 5.385711 5.549939 25 C 6.396142 1.319570 1.353749 11.705337 4.131714 26 C 3.743326 7.901448 9.662828 4.826437 6.836968 27 C 2.835622 6.502042 8.556955 4.827242 5.604626 28 C 4.877913 8.754129 10.581043 3.505928 7.933827 29 C 4.218915 7.509813 9.577874 3.506099 6.895691 30 C 5.071038 8.581724 10.544808 2.591169 7.962255 31 C 6.470540 9.713636 11.681202 1.157571 9.283555 32 H 3.325163 4.971258 6.098610 10.933563 2.140046 33 H 2.951513 2.743604 4.155589 9.429167 2.160037 34 H 4.047365 3.307181 3.916463 11.085986 2.190176 35 H 2.800506 5.296368 7.178656 9.321617 2.831435 36 H 4.063913 5.512393 6.991793 11.066413 2.771019 37 H 3.260299 6.391625 7.987816 10.147533 3.500365 38 H 3.788405 1.936379 4.070613 9.705260 1.941835 39 H 5.285139 3.541957 4.966324 11.529384 2.717360 40 H 7.564618 6.049106 5.785954 15.040506 4.718577 41 H 7.581924 5.288358 5.856431 13.996081 4.713669 42 H 6.386355 3.225861 2.150125 12.831861 4.018107 43 H 3.353033 7.361699 8.692830 7.728326 5.838063 44 H 7.104406 2.100426 2.150102 11.873673 4.966248 45 H 4.102475 8.320199 9.925650 5.627655 7.129284 46 H 2.456162 5.747399 7.888952 5.644797 4.820546 47 H 5.842588 9.707851 11.458214 3.488538 8.913236 48 H 4.847531 7.635377 9.765434 3.488565 7.219181 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150295 3.095339 1.391945 3.818640 4.482312 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447536 5.913081 4.281669 2.220235 19 C 4.428746 4.394623 2.447022 4.838489 5.817749 20 C 4.743183 4.798095 2.435651 4.690821 6.173753 21 C 4.908807 2.534344 3.634433 6.131023 5.437112 22 C 3.915861 4.591312 6.199821 4.752886 2.436930 23 C 5.063108 5.076351 2.789100 5.180201 6.522414 24 C 4.944727 5.565181 7.049314 5.337739 3.586703 25 C 5.647763 3.482866 4.230572 6.577861 6.158293 26 C 6.169478 6.707340 8.342669 6.602221 4.727624 27 C 5.224437 5.801309 7.058301 5.391874 4.123072 28 C 7.360380 7.830114 9.444388 7.679140 5.974444 29 C 6.585159 7.066700 8.326638 6.662306 5.506886 30 C 7.541999 7.989981 9.440533 7.708101 6.303167 31 C 8.921024 9.314679 10.743309 9.019280 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584237 34 H 2.763594 1.088427 2.829345 4.234781 3.124234 35 H 2.166123 4.184943 3.545955 1.089664 2.747348 36 H 2.173305 4.243530 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717031 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769773 3.874664 2.128794 3.657343 4.961790 40 H 5.135174 5.076604 3.422168 5.610733 6.452105 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100022 2.872167 3.948746 6.410294 5.617548 43 H 4.949695 5.471046 7.202027 5.791724 3.495944 44 H 6.495764 4.466435 5.026143 7.293368 6.997884 45 H 6.352800 6.890006 8.610551 6.900617 4.854692 46 H 4.573725 5.193801 6.211202 4.641297 3.716934 47 H 8.298170 8.735679 10.428525 8.649604 6.869484 48 H 7.048105 7.490960 8.572897 6.996062 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770551 4.311579 6.817370 4.527923 4.993321 22 C 6.655311 7.304537 1.365201 8.002887 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809537 1.474491 9.261412 9.175915 25 C 4.891868 4.334081 7.260526 5.559539 5.060138 26 C 9.121514 9.165385 2.508653 10.484639 10.527537 27 C 8.106979 7.588387 2.483274 9.410390 8.960096 28 C 10.315354 10.158977 3.777490 11.672003 11.535152 29 C 9.426487 8.755979 3.761400 10.713393 10.118208 30 C 10.455551 9.979251 4.268880 11.779442 11.353153 31 C 11.805008 11.200674 5.702461 13.114968 12.565614 32 H 2.729751 3.852395 4.308330 3.955250 4.813364 33 H 4.129991 4.489636 3.627310 5.458384 5.741183 34 H 2.885647 4.120913 4.780943 4.156785 5.109397 35 H 4.551907 3.852931 4.097886 5.573259 5.002617 36 H 3.361481 3.016066 5.347727 4.144478 3.856220 37 H 4.532274 4.639145 4.297096 5.493850 5.581738 38 H 4.018289 2.897633 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711099 4.810494 7.082708 4.396829 5.373126 43 H 7.574990 8.343803 2.209195 8.910946 9.590541 44 H 5.775764 4.881633 7.971026 6.339231 5.513380 45 H 9.244665 9.555652 2.738130 10.608527 10.890626 46 H 7.344166 6.628518 2.670667 8.604226 7.990010 47 H 11.246486 11.188684 4.651205 12.611123 12.563069 48 H 9.763954 8.836356 4.628264 10.997767 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064791 8.843785 0.000000 24 C 7.802323 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607205 7.944961 0.000000 26 C 8.860789 3.022856 11.099305 1.399540 9.080860 27 C 7.936824 3.768114 9.760560 1.398756 7.720687 28 C 9.888775 4.404176 12.203764 2.419884 9.895962 29 C 9.067238 4.948842 10.994797 2.420110 8.659452 30 C 9.985051 5.207664 12.159768 2.794542 9.706872 31 C 11.210644 6.617583 13.435053 4.228140 10.781477 32 H 4.949342 4.215001 4.827116 5.691298 6.038674 33 H 3.193496 3.840117 6.118095 4.646349 3.874323 34 H 2.645576 4.612647 5.095263 6.041791 4.138876 35 H 6.409983 4.863147 5.732618 4.903162 6.530398 36 H 6.161582 5.777405 4.325821 6.400533 6.584983 37 H 7.010154 4.625229 5.933982 5.362607 7.595334 38 H 3.695425 5.686335 5.117751 5.629174 3.157134 39 H 4.696120 7.296692 3.367186 7.442486 4.277547 40 H 5.036515 8.496846 2.160048 9.970517 6.306275 41 H 5.777098 9.441133 2.140363 9.854992 5.525636 42 H 1.080579 6.939702 5.170026 8.183479 3.150172 43 H 7.619118 1.079313 9.814890 2.940431 8.493799 44 H 3.135821 8.508931 6.193693 8.515223 1.080719 45 H 9.031132 2.725890 11.340420 2.160181 9.479194 46 H 7.315872 4.032308 8.856797 2.142823 6.987119 47 H 10.751055 5.063624 13.193133 3.402070 10.820720 48 H 9.376443 5.889393 11.147963 3.402579 8.736898 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737198 4.932146 6.831394 6.168601 7.019982 34 H 7.075891 6.484021 8.289693 7.789238 8.607708 35 H 6.228320 4.705069 7.171094 5.889989 7.028775 36 H 7.682941 6.378101 8.743795 7.617250 8.718042 37 H 6.505427 5.570982 7.606666 6.820912 7.747047 38 H 6.959861 5.265370 7.809268 6.338710 7.541547 39 H 8.828304 7.042243 9.714182 8.117322 9.400676 40 H 11.134247 10.228522 12.370568 11.558877 12.568290 41 H 11.231736 9.510606 12.167557 10.591834 11.879295 42 H 9.171229 8.481535 10.279446 9.667352 10.508097 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651411 8.140510 10.355416 8.957789 10.039841 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339467 3.261684 0.000000 34 H 9.971794 2.607926 1.776995 0.000000 35 H 8.275529 3.056800 4.260240 4.741855 0.000000 36 H 10.002446 2.497680 4.720026 4.531786 1.773557 37 H 9.062108 2.474145 4.856484 4.875070 1.772128 38 H 8.709873 4.038313 2.607911 3.470405 3.481982 39 H 10.552862 4.316417 4.532600 4.583818 3.554035 40 H 13.930730 4.477542 6.132900 4.634449 6.440765 41 H 13.029243 5.793654 6.596469 6.109987 5.567816 42 H 11.780034 4.913403 3.572569 2.544425 6.844848 43 H 6.622371 5.148460 4.681879 5.396944 5.917524 44 H 11.016971 6.969712 4.771450 5.191001 7.127658 45 H 4.579729 6.834847 5.941195 7.096633 6.686532 46 H 4.594104 5.578120 4.441507 5.976133 3.856674 47 H 2.673828 8.949029 7.719924 9.129474 8.186918 48 H 2.673286 8.049715 6.655123 8.309837 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816387 0.000000 39 H 3.172099 4.713902 2.411612 0.000000 40 H 4.945645 6.135929 6.050702 4.946158 0.000000 41 H 4.526603 6.290908 4.766487 2.496797 4.293170 42 H 6.431112 7.187115 4.525689 5.368891 4.686323 43 H 6.811407 5.584013 6.681910 8.357015 9.336759 44 H 7.267925 8.342358 3.680389 4.659989 7.120921 45 H 7.986536 6.708170 7.486725 9.330536 11.168735 46 H 5.554959 4.968873 4.350229 6.025478 9.475617 47 H 9.725713 8.515269 8.840226 10.770714 13.271304 48 H 7.866938 7.239283 6.419506 8.091027 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485729 7.604727 0.000000 44 H 5.789356 4.165970 9.320101 0.000000 45 H 11.665531 9.218073 2.251063 10.132385 0.000000 46 H 8.494192 7.927791 4.779870 7.380574 4.288990 47 H 13.217113 11.093157 4.694037 11.288003 2.451716 48 H 10.537391 10.067860 6.327537 8.914840 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715692638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2527 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1626 762. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000710 -0.000003664 -0.000002618 2 9 0.000000512 -0.000002508 -0.000000469 3 9 -0.000000337 0.000001679 0.000000490 4 8 -0.000000275 0.000001727 0.000000632 5 7 0.000000054 -0.000000998 0.000003641 6 7 0.000000218 -0.000000413 -0.000001685 7 7 -0.000000012 0.000000505 0.000004277 8 7 0.000000127 -0.000001203 0.000006232 9 7 -0.000000604 0.000002485 -0.000000776 10 6 -0.000000035 0.000000152 0.000000293 11 6 0.000000135 -0.000000451 -0.000001779 12 6 0.000000231 -0.000001397 0.000001549 13 6 -0.000000154 0.000000533 0.000000170 14 6 -0.000000170 0.000001181 -0.000003216 15 6 0.000000209 -0.000001063 -0.000001732 16 6 0.000000092 -0.000000836 0.000000033 17 6 -0.000000461 0.000002287 0.000000704 18 6 0.000000214 -0.000001424 -0.000001994 19 6 0.000000138 -0.000000453 0.000000036 20 6 -0.000000606 0.000002675 0.000000807 21 6 0.000000235 -0.000002085 0.000004588 22 6 0.000000740 -0.000003126 -0.000002283 23 6 -0.000000227 0.000001339 0.000000340 24 6 0.000000227 -0.000000596 -0.000001701 25 6 -0.000000318 0.000000371 0.000006093 26 6 0.000000395 -0.000001597 -0.000002144 27 6 -0.000000243 0.000001285 -0.000001165 28 6 0.000000112 -0.000000909 -0.000001728 29 6 -0.000000492 0.000002056 -0.000000836 30 6 -0.000000252 0.000001019 -0.000001271 31 6 -0.000000040 0.000001939 -0.000001146 32 1 0.000000377 -0.000001515 -0.000002219 33 1 0.000000273 -0.000001642 0.000001625 34 1 0.000000479 -0.000002730 0.000001174 35 1 -0.000000389 0.000002316 -0.000002742 36 1 -0.000000267 0.000001804 -0.000003115 37 1 -0.000000072 0.000000789 -0.000004575 38 1 -0.000000380 0.000001837 0.000002056 39 1 -0.000000657 0.000003359 0.000000995 40 1 0.000000302 -0.000001553 -0.000000273 41 1 -0.000000829 0.000004078 0.000001078 42 1 0.000000517 -0.000003263 0.000004234 43 1 0.000000920 -0.000004330 -0.000002625 44 1 -0.000000434 0.000001450 0.000007038 45 1 0.000000643 -0.000003040 -0.000002606 46 1 -0.000000349 0.000002036 -0.000000776 47 1 0.000000398 -0.000001608 -0.000002194 48 1 -0.000000656 0.000003502 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007038 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000071 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= -5.91D-12 DEPred=-1.46D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00290 0.00322 0.00457 0.00557 Eigenvalues --- 0.00710 0.01028 0.01284 0.01533 0.01641 Eigenvalues --- 0.01840 0.01853 0.02006 0.02115 0.02126 Eigenvalues --- 0.02173 0.02180 0.02195 0.02213 0.02222 Eigenvalues --- 0.02230 0.02237 0.02259 0.02263 0.02274 Eigenvalues --- 0.02293 0.02304 0.02314 0.02338 0.02517 Eigenvalues --- 0.02534 0.02856 0.03040 0.03897 0.04480 Eigenvalues --- 0.04946 0.04998 0.05488 0.05579 0.05684 Eigenvalues --- 0.05723 0.05929 0.06684 0.06788 0.07228 Eigenvalues --- 0.07809 0.08302 0.08427 0.09392 0.12248 Eigenvalues --- 0.14441 0.15012 0.15611 0.15977 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16031 0.16088 0.16119 0.16623 0.17453 Eigenvalues --- 0.18100 0.19096 0.20982 0.21978 0.22312 Eigenvalues --- 0.22768 0.22911 0.23411 0.23780 0.24096 Eigenvalues --- 0.24226 0.24678 0.24845 0.24894 0.25005 Eigenvalues --- 0.25102 0.25797 0.26105 0.26820 0.27579 Eigenvalues --- 0.28579 0.29226 0.29537 0.30737 0.32027 Eigenvalues --- 0.32402 0.32527 0.34037 0.34571 0.34702 Eigenvalues --- 0.34780 0.34847 0.35012 0.35141 0.35446 Eigenvalues --- 0.35516 0.35536 0.35555 0.35633 0.35710 Eigenvalues --- 0.35757 0.35794 0.35812 0.36056 0.36208 Eigenvalues --- 0.36494 0.40672 0.42231 0.42563 0.42850 Eigenvalues --- 0.43404 0.44350 0.45687 0.46117 0.46731 Eigenvalues --- 0.46922 0.47161 0.47716 0.47947 0.48126 Eigenvalues --- 0.48768 0.49571 0.49852 0.51346 0.52587 Eigenvalues --- 0.52980 0.54659 0.55323 0.56605 0.61502 Eigenvalues --- 0.64073 0.65993 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.05774445D-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: 0.32683 0.67317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 -0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -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 0.000014 0.000004 NO Predicted change in Energy=-5.398343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737041 2.564744 2 9 0 -3.544782 -1.107360 1.738455 3 9 0 -7.011332 -1.099639 -1.401439 4 8 0 -0.866039 0.263501 -1.274679 5 7 0 -2.120276 2.042332 0.700343 6 7 0 1.542529 -1.025593 0.240073 7 7 0 -1.828669 2.733635 -0.426312 8 7 0 -3.467628 3.764065 0.718052 9 7 0 8.636044 0.981116 -1.648135 10 6 0 -1.556167 -0.220549 -0.145393 11 6 0 -0.890700 -1.571297 0.260472 12 6 0 -1.423967 0.804111 1.004498 13 6 0 -3.034901 -0.459606 -0.480261 14 6 0 -0.808296 -2.532548 -0.929242 15 6 0 0.475835 -1.395599 0.874114 16 6 0 -3.959173 -0.888792 0.467912 17 6 0 -3.520959 -0.258238 -1.770973 18 6 0 2.648816 -0.981793 1.064800 19 6 0 -5.295034 -1.111725 0.193875 20 6 0 -4.854960 -0.468482 -2.098810 21 6 0 -3.099403 2.671294 1.364270 22 6 0 2.405625 -1.334646 2.360998 23 6 0 -5.718567 -0.891589 -1.105089 24 6 0 3.945444 -0.568351 0.497397 25 6 0 -2.664462 3.753306 -0.371647 26 6 0 5.125027 -0.624077 1.248521 27 6 0 4.006337 -0.107666 -0.821913 28 6 0 6.332208 -0.226211 0.702660 29 6 0 5.208923 0.291830 -1.378940 30 6 0 6.379056 0.234968 -0.616907 31 6 0 7.627769 0.647608 -1.187562 32 1 0 -1.534383 -2.011837 1.025339 33 1 0 -0.367366 1.031253 1.152876 34 1 0 -1.840875 0.414384 1.931306 35 1 0 -0.152129 -2.126601 -1.698671 36 1 0 -1.796695 -2.698730 -1.361663 37 1 0 -0.410315 -3.496100 -0.604025 38 1 0 -1.061908 1.216709 -1.353995 39 1 0 -2.822813 0.065053 -2.532459 40 1 0 -5.975419 -1.444174 0.967225 41 1 0 -5.224012 -0.310142 -3.104711 42 1 0 -3.501661 2.306735 2.298580 43 1 0 3.091896 -1.375242 3.193044 44 1 0 -2.689613 4.510786 -1.142065 45 1 0 5.107743 -0.987316 2.269375 46 1 0 3.094600 -0.066051 -1.404038 47 1 0 7.240187 -0.273821 1.292379 48 1 0 5.246051 0.648947 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418652 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621142 4.258392 6.295939 0.000000 5 N 5.098843 3.609357 6.181578 2.939058 0.000000 6 N 2.557018 5.304014 8.710257 3.123689 4.800016 7 N 5.965145 4.731227 6.519575 2.783513 1.353619 8 N 7.173626 4.977746 6.380102 4.795122 2.186329 9 N 9.344852 12.814181 15.787044 9.536457 11.060738 10 C 3.868209 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359760 2.392443 3.842351 12 C 3.690257 2.947927 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913771 14 C 3.907568 4.078740 6.383874 2.817898 5.030543 15 C 1.746421 4.122563 7.830926 3.028292 4.311538 16 C 5.224235 1.354168 3.585332 3.732543 3.468004 17 C 6.263104 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231391 9.970691 4.402059 5.658834 19 C 6.523388 2.334337 2.343256 4.864555 4.503740 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974324 3.823167 6.096907 4.213007 1.339807 22 C 1.715954 5.987200 10.143483 5.145484 5.886046 23 C 7.484982 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611454 11.132779 5.194477 6.606800 25 C 7.101050 5.371551 6.595971 4.028464 2.091107 26 C 4.702330 8.697079 12.431398 6.561037 7.739810 27 C 4.972724 8.035812 11.077405 4.907424 6.668969 28 C 6.075434 9.970167 13.536623 7.480939 8.751616 29 C 6.288948 9.396980 12.299241 6.075923 7.816958 30 C 6.760021 10.287475 13.479583 7.274949 8.788649 31 C 8.189623 11.681926 14.744555 8.502935 10.026656 32 H 2.768345 2.316963 6.059565 3.303624 4.109158 33 H 3.302325 3.874602 7.430176 2.594444 2.073587 34 H 3.426742 2.292639 6.335067 3.354312 2.059988 35 H 4.375193 4.935866 6.942021 2.530222 5.197006 36 H 4.777784 3.898589 5.454458 3.106204 5.180178 37 H 3.805488 4.584558 7.067696 3.846045 5.941345 38 H 5.231081 4.596652 6.384620 0.976351 2.453997 39 H 6.480285 4.487371 4.492150 2.334601 3.854115 40 H 6.918759 2.572204 2.608139 5.835071 5.204717 41 H 8.358690 5.187642 2.592095 4.761304 5.444790 42 H 5.873642 3.460007 6.132807 4.887687 2.128966 43 H 2.451548 6.799491 11.102272 6.189610 6.712682 44 H 8.037835 6.371207 7.086706 4.624115 3.132391 45 H 4.431610 8.669630 12.663312 7.057686 7.992803 46 H 4.903115 7.418961 10.158650 3.976430 6.005716 47 H 6.773650 10.826326 14.527368 8.519941 9.660918 48 H 7.111388 9.874380 12.421808 6.227050 8.113341 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947730 2.248898 0.000000 9 N 7.609873 10.680561 12.642884 0.000000 10 C 3.224685 2.979997 4.502929 10.372241 0.000000 11 C 2.493754 4.459137 5.942729 10.045717 1.559517 12 C 3.568229 2.435994 3.608314 10.405364 1.545851 13 C 4.668199 3.413897 4.411644 11.817384 1.534907 14 C 3.027307 5.387651 7.030858 10.102385 2.553247 15 C 1.294894 4.904327 6.495952 8.865637 2.559134 16 C 5.508116 4.296587 4.685431 12.907892 2.568487 17 C 5.502003 3.690971 4.730435 12.220630 2.550360 18 C 1.380567 6.006305 7.749470 6.860023 4.441389 19 C 6.838261 5.214126 5.233307 14.207318 3.858552 20 C 6.834370 4.712669 5.270091 13.576142 3.841790 21 C 6.039729 2.196551 1.321868 12.233233 3.608797 22 C 2.310578 6.499943 7.949291 7.762345 4.818610 23 C 7.385860 5.360438 5.483218 14.486434 4.323989 24 C 2.459530 6.715410 8.589072 5.385711 5.549942 25 C 6.396158 1.319570 1.353749 11.705378 4.131710 26 C 3.743325 7.901468 9.662863 4.826437 6.836972 27 C 2.835623 6.502061 8.556983 4.827242 5.604630 28 C 4.877912 8.754153 10.581084 3.505928 7.933832 29 C 4.218916 7.509835 9.577909 3.506099 6.895696 30 C 5.071038 8.581749 10.544849 2.591169 7.962260 31 C 6.470541 9.713663 11.681247 1.157571 9.283561 32 H 3.325163 4.971258 6.098599 10.933563 2.140046 33 H 2.951529 2.743602 4.155594 9.429186 2.160037 34 H 4.047372 3.307180 3.916462 11.086001 2.190177 35 H 2.800501 5.296374 7.178651 9.321611 2.831435 36 H 4.063910 5.512395 6.991778 11.066407 2.771019 37 H 3.260292 6.391629 7.987807 10.147523 3.500365 38 H 3.788411 1.936384 4.070613 9.705271 1.941835 39 H 5.285135 3.541964 4.966317 11.529380 2.717360 40 H 7.564621 6.049097 5.785918 15.040511 4.718576 41 H 7.581920 5.288360 5.856412 13.996074 4.713669 42 H 6.386369 3.225862 2.150125 12.831901 4.018099 43 H 3.353033 7.361696 8.692837 7.728325 5.838061 44 H 7.104422 2.100426 2.150102 11.873718 4.966245 45 H 4.102474 8.320218 9.925685 5.627656 7.129287 46 H 2.456164 5.747414 7.888973 5.644797 4.820549 47 H 5.842587 9.707875 11.458258 3.488538 8.913241 48 H 4.847532 7.635400 9.765468 3.488565 7.219186 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075133 0.000000 15 C 1.508258 2.909463 3.877587 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818638 4.482315 17 C 3.573395 3.637197 1.393821 3.638617 4.925894 18 C 3.677313 4.447544 5.913082 4.281667 2.220235 19 C 4.428747 4.394621 2.447022 4.838486 5.817752 20 C 4.743182 4.798097 2.435651 4.690815 6.173751 21 C 4.908800 2.534343 3.634417 6.131015 5.437113 22 C 3.915862 4.591312 6.199821 4.752888 2.436930 23 C 5.063108 5.076352 2.789100 5.180196 6.522414 24 C 4.944726 5.565193 7.049316 5.337734 3.586703 25 C 5.647760 3.482865 4.230561 6.577858 6.158295 26 C 6.169477 6.707354 8.342672 6.602215 4.727623 27 C 5.224438 5.801320 7.058302 5.391871 4.123073 28 C 7.360380 7.830129 9.444391 7.679134 5.974443 29 C 6.585159 7.066713 8.326639 6.662302 5.506886 30 C 7.541999 7.989997 9.440535 7.708095 6.303167 31 C 8.921023 9.314695 10.743311 9.019275 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584242 34 H 2.763593 1.088427 2.829348 4.234780 3.124234 35 H 2.166123 4.184945 3.545951 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226267 2.421531 2.732425 3.781754 3.762085 39 H 3.769770 3.874667 2.128794 3.657337 4.961787 40 H 5.135175 5.076602 3.422168 5.610731 6.452108 41 H 5.629615 5.706794 3.420859 5.400953 7.035447 42 H 5.100013 2.872166 3.948730 6.410281 5.617549 43 H 4.949695 5.471044 7.202028 5.791727 3.495944 44 H 6.495763 4.466434 5.026132 7.293367 6.997887 45 H 6.352798 6.890019 8.610554 6.900610 4.854691 46 H 4.573726 5.193811 6.211202 4.641297 3.716935 47 H 8.298169 8.735696 10.428529 8.649597 6.869483 48 H 7.048106 7.490973 8.572898 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828709 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770527 4.311568 6.817386 4.527897 4.993306 22 C 6.655315 7.304535 1.365201 8.002891 8.564825 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911163 7.809535 1.474491 9.261415 9.175913 25 C 4.891851 4.334073 7.260541 5.559519 5.060125 26 C 9.121519 9.165384 2.508652 10.484644 10.527535 27 C 8.106982 7.588384 2.483274 9.410391 8.960092 28 C 10.315359 10.158975 3.777489 11.672007 11.535149 29 C 9.426490 8.755975 3.761400 10.713395 10.118204 30 C 10.455556 9.979249 4.268880 11.779445 11.353150 31 C 11.805013 11.200672 5.702461 13.114971 12.565611 32 H 2.729755 3.852396 4.308329 3.955253 4.813365 33 H 4.129991 4.489636 3.627322 5.458383 5.741182 34 H 2.885649 4.120918 4.780949 4.156788 5.109403 35 H 4.551904 3.852923 4.097884 5.573255 5.002609 36 H 3.361477 3.016061 5.347725 4.144473 3.856213 37 H 4.532273 4.639140 4.297092 5.493848 5.581732 38 H 4.018286 2.897632 4.945043 5.073151 4.216855 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711072 4.810481 7.082725 4.396799 5.373108 43 H 7.574994 8.343800 2.209195 8.910951 9.590540 44 H 5.775747 4.881624 7.971041 6.339210 5.513366 45 H 9.244671 9.555651 2.738130 10.608532 10.890624 46 H 7.344168 6.628514 2.670668 8.604226 7.990004 47 H 11.246493 11.188683 4.651205 12.611128 12.563067 48 H 9.763957 8.836353 4.628265 10.997768 10.167141 21 22 23 24 25 21 C 0.000000 22 C 6.880869 0.000000 23 C 5.064769 8.843786 0.000000 24 C 7.802348 2.535992 9.801303 0.000000 25 C 2.091251 7.685075 5.607186 7.944986 0.000000 26 C 8.860820 3.022856 11.099305 1.399540 9.080890 27 C 7.936848 3.768114 9.760558 1.398756 7.720712 28 C 9.888810 4.404176 12.203764 2.419884 9.895997 29 C 9.067267 4.948842 10.994795 2.420110 8.659483 30 C 9.985086 5.207663 12.159767 2.794542 9.706908 31 C 11.210681 6.617582 13.435052 4.228140 10.781516 32 H 4.949331 4.215002 4.827119 5.691298 6.038668 33 H 3.193501 3.840119 6.118095 4.646365 3.874325 34 H 2.645575 4.612646 5.095267 6.041800 4.138875 35 H 6.409978 4.863148 5.732611 4.903158 6.530398 36 H 6.161568 5.777406 4.325814 6.400529 6.584977 37 H 7.010145 4.625231 5.933977 5.362600 7.595332 38 H 3.695425 5.686332 5.117748 5.629179 3.157136 39 H 4.696115 7.296687 3.367186 7.442481 4.277545 40 H 5.036486 8.496852 2.160049 9.970522 6.306251 41 H 5.777085 9.441130 2.140363 9.854987 5.525626 42 H 1.080579 6.939710 5.170001 8.183504 3.150171 43 H 7.619124 1.079313 9.814893 2.940430 8.493801 44 H 3.135821 8.508935 6.193673 8.515248 1.080719 45 H 9.031162 2.725890 11.340422 2.160180 9.479222 46 H 7.315891 4.032308 8.856794 2.142823 6.987139 47 H 10.751093 5.063624 13.193134 3.402070 10.820758 48 H 9.376472 5.889392 11.147961 3.402579 8.736930 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737216 4.932161 6.831413 6.168617 7.020001 34 H 7.075902 6.484030 8.289706 7.789249 8.607720 35 H 6.228314 4.705066 7.171087 5.889985 7.028770 36 H 7.682935 6.378098 8.743789 7.617247 8.718037 37 H 6.505418 5.570977 7.606656 6.820905 7.747038 38 H 6.959867 5.265377 7.809277 6.338718 7.541556 39 H 8.828300 7.042237 9.714178 8.117317 9.400671 40 H 11.134253 10.228525 12.370574 11.558880 12.568295 41 H 11.231732 9.510600 12.167553 10.591827 11.879289 42 H 9.171261 8.481559 10.279482 9.667382 10.508133 43 H 2.911880 4.308461 4.245222 5.306974 5.283363 44 H 9.651442 8.140537 10.355453 8.957822 10.039879 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339486 3.261685 0.000000 34 H 9.971808 2.607922 1.776995 0.000000 35 H 8.275523 3.056800 4.260245 4.741855 0.000000 36 H 10.002441 2.497680 4.720028 4.531784 1.773557 37 H 9.062098 2.474145 4.856488 4.875068 1.772128 38 H 8.709883 4.038313 2.607909 3.470406 3.481985 39 H 10.552857 4.316417 4.532600 4.583823 3.554026 40 H 13.930735 4.477546 6.132900 4.634451 6.440762 41 H 13.029237 5.793655 6.596469 6.109993 5.567806 42 H 11.780072 4.913389 3.572576 2.544424 6.844840 43 H 6.622370 5.148461 4.681879 5.396941 5.917525 44 H 11.017014 6.969706 4.771450 5.191000 7.127660 45 H 4.579729 6.834845 5.941213 7.096644 6.686525 46 H 4.594104 5.578121 4.441519 5.976140 3.856673 47 H 2.673828 8.949027 7.719944 9.129488 8.186911 48 H 2.673286 8.049716 6.655139 8.309848 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816389 0.000000 39 H 3.172094 4.713896 2.411613 0.000000 40 H 4.945640 6.135928 6.050699 4.946158 0.000000 41 H 4.526596 6.290901 4.766486 2.496798 4.293170 42 H 6.431094 7.187102 4.525689 5.368884 4.686289 43 H 6.811409 5.584018 6.681905 8.357010 9.336766 44 H 7.267920 8.342357 3.680391 4.659988 7.120897 45 H 7.986529 6.708159 7.486731 9.330532 11.168742 46 H 5.554959 4.968872 4.350234 6.025471 9.475619 47 H 9.725707 8.515258 8.840235 10.770710 13.271311 48 H 7.866936 7.239278 6.419514 8.091021 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485727 7.604736 0.000000 44 H 5.789344 4.165970 9.320104 0.000000 45 H 11.665527 9.218105 2.251065 10.132414 0.000000 46 H 8.494185 7.927808 4.779869 7.380595 4.288990 47 H 13.217109 11.093197 4.694037 11.288043 2.451717 48 H 10.537383 10.067888 6.327536 8.914874 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717558380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2537 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2729 1898. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000717 -0.000003547 -0.000002550 2 9 0.000000489 -0.000002526 -0.000000478 3 9 -0.000000350 0.000001678 0.000000484 4 8 -0.000000402 0.000001647 0.000000686 5 7 0.000000021 -0.000001182 0.000003608 6 7 0.000000176 -0.000000220 -0.000001694 7 7 -0.000000210 0.000000527 0.000004272 8 7 0.000000186 -0.000001090 0.000006163 9 7 -0.000000450 0.000002517 -0.000000859 10 6 0.000000051 0.000000143 0.000000254 11 6 0.000000122 -0.000000414 -0.000001742 12 6 0.000000257 -0.000001433 0.000001540 13 6 -0.000000134 0.000000534 0.000000237 14 6 -0.000000147 0.000001182 -0.000003182 15 6 0.000000258 -0.000001258 -0.000001873 16 6 0.000000131 -0.000000833 0.000000035 17 6 -0.000000485 0.000002324 0.000000689 18 6 0.000000234 -0.000001459 -0.000002010 19 6 0.000000108 -0.000000461 0.000000019 20 6 -0.000000563 0.000002702 0.000000789 21 6 0.000000333 -0.000002037 0.000004666 22 6 0.000000712 -0.000003187 -0.000002281 23 6 -0.000000227 0.000001315 0.000000374 24 6 0.000000181 -0.000000570 -0.000001713 25 6 -0.000000293 0.000000467 0.000006026 26 6 0.000000380 -0.000001589 -0.000002104 27 6 -0.000000238 0.000001236 -0.000001093 28 6 0.000000189 -0.000000789 -0.000001844 29 6 -0.000000339 0.000002031 -0.000000847 30 6 -0.000000171 0.000001029 -0.000001317 31 6 -0.000000379 0.000001847 -0.000000967 32 1 0.000000346 -0.000001486 -0.000002261 33 1 0.000000275 -0.000001613 0.000001659 34 1 0.000000495 -0.000002782 0.000001177 35 1 -0.000000382 0.000002316 -0.000002762 36 1 -0.000000269 0.000001795 -0.000003111 37 1 -0.000000056 0.000000797 -0.000004580 38 1 -0.000000363 0.000001825 0.000002117 39 1 -0.000000653 0.000003365 0.000000987 40 1 0.000000302 -0.000001559 -0.000000278 41 1 -0.000000825 0.000004078 0.000001093 42 1 0.000000527 -0.000003307 0.000004244 43 1 0.000000909 -0.000004327 -0.000002615 44 1 -0.000000427 0.000001453 0.000007038 45 1 0.000000634 -0.000002994 -0.000002614 46 1 -0.000000370 0.000001987 -0.000000796 47 1 0.000000359 -0.000001567 -0.000002196 48 1 -0.000000657 0.000003436 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007038 RMS 0.000001921 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 0.000000025 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= 2.50D-11 DEPred=-5.40D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00273 0.00345 0.00370 0.00554 Eigenvalues --- 0.00731 0.01022 0.01381 0.01534 0.01609 Eigenvalues --- 0.01846 0.01899 0.02007 0.02117 0.02127 Eigenvalues --- 0.02173 0.02180 0.02198 0.02214 0.02222 Eigenvalues --- 0.02231 0.02237 0.02259 0.02266 0.02276 Eigenvalues --- 0.02287 0.02305 0.02315 0.02337 0.02517 Eigenvalues --- 0.02533 0.02874 0.03044 0.03904 0.04533 Eigenvalues --- 0.04953 0.05045 0.05501 0.05586 0.05684 Eigenvalues --- 0.05714 0.05914 0.06713 0.06803 0.07220 Eigenvalues --- 0.07872 0.08307 0.08446 0.09399 0.12638 Eigenvalues --- 0.14807 0.14984 0.15643 0.15977 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16008 Eigenvalues --- 0.16024 0.16087 0.16118 0.16647 0.17372 Eigenvalues --- 0.18280 0.19151 0.20609 0.21975 0.22345 Eigenvalues --- 0.22774 0.23116 0.23416 0.23934 0.24154 Eigenvalues --- 0.24317 0.24680 0.24835 0.24892 0.25007 Eigenvalues --- 0.25077 0.25794 0.26143 0.26768 0.27562 Eigenvalues --- 0.28534 0.29234 0.29549 0.30776 0.32034 Eigenvalues --- 0.32478 0.32515 0.34124 0.34571 0.34702 Eigenvalues --- 0.34788 0.34831 0.35002 0.35112 0.35342 Eigenvalues --- 0.35516 0.35545 0.35553 0.35631 0.35703 Eigenvalues --- 0.35752 0.35756 0.35797 0.36065 0.36211 Eigenvalues --- 0.36499 0.40626 0.42348 0.42589 0.42853 Eigenvalues --- 0.43424 0.44416 0.45684 0.46126 0.46597 Eigenvalues --- 0.46944 0.47153 0.47710 0.47966 0.48125 Eigenvalues --- 0.48791 0.49648 0.49667 0.51322 0.52688 Eigenvalues --- 0.53043 0.54809 0.55386 0.56586 0.61602 Eigenvalues --- 0.64033 0.66306 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.04996225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94694 0.05306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.588968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737066 2.564737 2 9 0 -3.544777 -1.107364 1.738458 3 9 0 -7.011341 -1.099633 -1.401420 4 8 0 -0.866043 0.263488 -1.274689 5 7 0 -2.120262 2.042331 0.700331 6 7 0 1.542524 -1.025595 0.240072 7 7 0 -1.828655 2.733627 -0.426328 8 7 0 -3.467593 3.764081 0.718044 9 7 0 8.636033 0.981148 -1.648121 10 6 0 -1.556168 -0.220557 -0.145399 11 6 0 -0.890703 -1.571305 0.260468 12 6 0 -1.423961 0.804106 1.004488 13 6 0 -3.034905 -0.459610 -0.480261 14 6 0 -0.808300 -2.532557 -0.929246 15 6 0 0.475832 -1.395610 0.874110 16 6 0 -3.959173 -0.888794 0.467917 17 6 0 -3.520967 -0.258241 -1.770970 18 6 0 2.648812 -0.981800 1.064799 19 6 0 -5.295036 -1.111724 0.193886 20 6 0 -4.854971 -0.468481 -2.098801 21 6 0 -3.099377 2.671308 1.364263 22 6 0 2.405622 -1.334665 2.360994 23 6 0 -5.718574 -0.891586 -1.105076 24 6 0 3.945438 -0.568350 0.497399 25 6 0 -2.664434 3.753308 -0.371660 26 6 0 5.125022 -0.624075 1.248524 27 6 0 4.006331 -0.107657 -0.821908 28 6 0 6.332201 -0.226201 0.702666 29 6 0 5.208916 0.291846 -1.378932 30 6 0 6.379048 0.234986 -0.616898 31 6 0 7.627760 0.647633 -1.187550 32 1 0 -1.534387 -2.011844 1.025335 33 1 0 -0.367358 1.031242 1.152866 34 1 0 -1.840871 0.414383 1.931297 35 1 0 -0.152130 -2.126613 -1.698673 36 1 0 -1.796699 -2.698736 -1.361668 37 1 0 -0.410323 -3.496111 -0.604027 38 1 0 -1.061905 1.216697 -1.354005 39 1 0 -2.822824 0.065048 -2.532459 40 1 0 -5.975418 -1.444171 0.967239 41 1 0 -5.224027 -0.310140 -3.104700 42 1 0 -3.501633 2.306756 2.298577 43 1 0 3.091893 -1.375267 3.193039 44 1 0 -2.689581 4.510786 -1.142081 45 1 0 5.107738 -0.987319 2.269376 46 1 0 3.094594 -0.066043 -1.404033 47 1 0 7.240180 -0.273809 1.292385 48 1 0 5.246043 0.648969 -2.401585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621150 4.258392 6.295939 0.000000 5 N 5.098853 3.609367 6.181581 2.939057 0.000000 6 N 2.557018 5.304006 8.710258 3.123689 4.800001 7 N 5.965155 4.731235 6.519581 2.783510 1.353620 8 N 7.173636 4.977768 6.380125 4.795123 2.186329 9 N 9.344852 12.814169 15.787046 9.536453 11.060706 10 C 3.868215 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359761 2.392442 3.842351 12 C 3.690267 2.947930 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913774 14 C 3.907563 4.078741 6.383881 2.817895 5.030543 15 C 1.746420 4.122557 7.830926 3.028295 4.311536 16 C 5.224232 1.354168 3.585332 3.732543 3.468011 17 C 6.263107 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231382 9.970691 4.402062 5.658823 19 C 6.523384 2.334337 2.343256 4.864555 4.503747 20 C 7.400925 4.104795 2.352578 4.138416 4.649511 21 C 5.974333 3.823187 6.096922 4.213009 1.339807 22 C 1.715954 5.987192 10.143481 5.145491 5.886046 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611444 11.132780 5.194478 6.606781 25 C 7.101060 5.371567 6.595987 4.028463 2.091107 26 C 4.702330 8.697069 12.431398 6.561039 7.739792 27 C 4.972724 8.035803 11.077407 4.907422 6.668944 28 C 6.075434 9.970156 13.536624 7.480939 8.751593 29 C 6.288948 9.396970 12.299244 6.075919 7.816929 30 C 6.760021 10.287464 13.479585 7.274947 8.788622 31 C 8.189623 11.681914 14.744557 8.502932 10.026625 32 H 2.768343 2.316959 6.059562 3.303623 4.109162 33 H 3.302335 3.874602 7.430176 2.594447 2.073587 34 H 3.426753 2.292639 6.335062 3.354312 2.059989 35 H 4.375187 4.935868 6.942033 2.530220 5.197004 36 H 4.777780 3.898593 5.454466 3.106197 5.180179 37 H 3.805480 4.584556 7.067700 3.846043 5.941345 38 H 5.231089 4.596655 6.384624 0.976351 2.453994 39 H 6.480290 4.487371 4.492150 2.334600 3.854111 40 H 6.918753 2.572204 2.608139 5.835071 5.204725 41 H 8.358692 5.187642 2.592095 4.761304 5.444789 42 H 5.873652 3.460030 6.132823 4.887690 2.128966 43 H 2.451548 6.799483 11.102269 6.189618 6.712685 44 H 8.037844 6.371222 7.086725 4.624113 3.132391 45 H 4.431611 8.669620 12.663311 7.057690 7.992789 46 H 4.903115 7.418952 10.158653 3.976426 6.005690 47 H 6.773650 10.826315 14.527368 8.519942 9.660896 48 H 7.111388 9.874369 12.421812 6.227044 8.113309 6 7 8 9 10 6 N 0.000000 7 N 5.093200 0.000000 8 N 6.947714 2.248898 0.000000 9 N 7.609872 10.680527 12.642833 0.000000 10 C 3.224681 2.979996 4.502934 10.372234 0.000000 11 C 2.493755 4.459135 5.942734 10.045717 1.559517 12 C 3.568217 2.435994 3.608315 10.405343 1.545851 13 C 4.668198 3.413900 4.411657 11.817380 1.534907 14 C 3.027312 5.387648 7.030864 10.102393 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559135 16 C 5.508112 4.296594 4.685452 12.907886 2.568488 17 C 5.502006 3.690970 4.730445 12.220632 2.550360 18 C 1.380567 6.006294 7.749453 6.860023 4.441388 19 C 6.838258 5.214134 5.233332 14.207314 3.858552 20 C 6.834373 4.712670 5.270106 13.576146 3.841790 21 C 6.039713 2.196551 1.321868 12.233190 3.608802 22 C 2.310579 6.499944 7.949286 7.762345 4.818612 23 C 7.385860 5.360443 5.483240 14.486434 4.323990 24 C 2.459530 6.715391 8.589044 5.385711 5.549939 25 C 6.396142 1.319570 1.353749 11.705331 4.131713 26 C 3.743325 7.901450 9.662833 4.826437 6.836969 27 C 2.835622 6.502033 8.556948 4.827242 5.604624 28 C 4.877912 8.754129 10.581047 3.505928 7.933827 29 C 4.218916 7.509803 9.577867 3.506099 6.895688 30 C 5.071038 8.581720 10.544806 2.591169 7.962254 31 C 6.470540 9.713630 11.681198 1.157571 9.283554 32 H 3.325163 4.971259 6.098608 10.933564 2.140047 33 H 2.951512 2.743603 4.155591 9.429162 2.160037 34 H 4.047363 3.307180 3.916463 11.085981 2.190176 35 H 2.800504 5.296369 7.178655 9.321617 2.831436 36 H 4.063913 5.512391 6.991788 11.066413 2.771018 37 H 3.260302 6.391626 7.987813 10.147539 3.500365 38 H 3.788405 1.936379 4.070612 9.705256 1.941835 39 H 5.285139 3.541959 4.966321 11.529384 2.717360 40 H 7.564617 6.049106 5.785946 15.040505 4.718577 41 H 7.581925 5.288359 5.856424 13.996082 4.713669 42 H 6.386355 3.225862 2.150125 12.831859 4.018105 43 H 3.353033 7.361700 8.692834 7.728325 5.838064 44 H 7.104406 2.100426 2.150102 11.873667 4.966247 45 H 4.102474 8.320205 9.925661 5.627656 7.129285 46 H 2.456163 5.747385 7.888939 5.644797 4.820541 47 H 5.842587 9.707853 11.458221 3.488538 8.913237 48 H 4.847532 7.635364 9.765421 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482312 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447536 5.913081 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838490 5.817749 20 C 4.743184 4.798095 2.435651 4.690822 6.173753 21 C 4.908805 2.534344 3.634428 6.131021 5.437111 22 C 3.915862 4.591313 6.199821 4.752886 2.436930 23 C 5.063108 5.076351 2.789100 5.180202 6.522414 24 C 4.944727 5.565179 7.049314 5.337739 3.586703 25 C 5.647762 3.482865 4.230570 6.577859 6.158293 26 C 6.169477 6.707341 8.342670 6.602219 4.727623 27 C 5.224438 5.801302 7.058300 5.391877 4.123073 28 C 7.360380 7.830114 9.444388 7.679139 5.974444 29 C 6.585159 7.066693 8.326636 6.662309 5.506886 30 C 7.541999 7.989978 9.440532 7.708102 6.303167 31 C 8.921024 9.314675 10.743308 9.019282 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829345 4.234781 3.124233 35 H 2.166123 4.184943 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781752 3.762085 39 H 3.769773 3.874664 2.128794 3.657342 4.961791 40 H 5.135174 5.076603 3.422168 5.610735 6.452104 41 H 5.629617 5.706792 3.420859 5.400961 7.035450 42 H 5.100020 2.872167 3.948742 6.410292 5.617548 43 H 4.949695 5.471047 7.202028 5.791724 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997884 45 H 6.352799 6.890010 8.610553 6.900613 4.854692 46 H 4.573726 5.193792 6.211200 4.641303 3.716934 47 H 8.298169 8.735681 10.428526 8.649602 6.869483 48 H 7.048106 7.490951 8.572895 6.996068 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770545 4.311575 6.817371 4.527916 4.993315 22 C 6.655311 7.304538 1.365202 8.002887 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809538 1.474491 9.261411 9.175916 25 C 4.891865 4.334079 7.260526 5.559536 5.060135 26 C 9.121514 9.165386 2.508653 10.484639 10.527538 27 C 8.106977 7.588387 2.483274 9.410388 8.960096 28 C 10.315353 10.158978 3.777489 11.672003 11.535152 29 C 9.426485 8.755978 3.761400 10.713392 10.118208 30 C 10.455550 9.979252 4.268880 11.779441 11.353154 31 C 11.805007 11.200674 5.702461 13.114967 12.565615 32 H 2.729751 3.852394 4.308329 3.955250 4.813364 33 H 4.129991 4.489636 3.627310 5.458383 5.741182 34 H 2.885646 4.120914 4.780941 4.156784 5.109397 35 H 4.551910 3.852934 4.097884 5.573262 5.002621 36 H 3.361483 3.016065 5.347727 4.144480 3.856220 37 H 4.532273 4.639145 4.297098 5.493850 5.581737 38 H 4.018290 2.897635 4.945041 5.073155 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711092 4.810489 7.082710 4.396820 5.373119 43 H 7.574990 8.343804 2.209195 8.910946 9.590542 44 H 5.775762 4.881632 7.971026 6.339229 5.513378 45 H 9.244666 9.555654 2.738130 10.608527 10.890627 46 H 7.344164 6.628517 2.670667 8.604224 7.990009 47 H 11.246486 11.188685 4.651205 12.611123 12.563070 48 H 9.763952 8.836355 4.628265 10.997765 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064784 8.843785 0.000000 24 C 7.802323 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607202 7.944961 0.000000 26 C 8.860794 3.022856 11.099305 1.399540 9.080864 27 C 7.936817 3.768114 9.760559 1.398756 7.720679 28 C 9.888778 4.404176 12.203764 2.419884 9.895965 29 C 9.067231 4.948842 10.994796 2.420110 8.659443 30 C 9.985049 5.207663 12.159768 2.794542 9.706869 31 C 11.210641 6.617582 13.435052 4.228140 10.781473 32 H 4.949340 4.215001 4.827116 5.691298 6.038673 33 H 3.193498 3.840119 6.118094 4.646347 3.874323 34 H 2.645576 4.612647 5.095262 6.041788 4.138876 35 H 6.409982 4.863144 5.732621 4.903160 6.530398 36 H 6.161578 5.777405 4.325822 6.400533 6.584980 37 H 7.010152 4.625230 5.933981 5.362610 7.595333 38 H 3.695424 5.686336 5.117752 5.629172 3.157134 39 H 4.696117 7.296693 3.367186 7.442487 4.277546 40 H 5.036507 8.496846 2.160048 9.970517 6.306271 41 H 5.777092 9.441134 2.140363 9.854993 5.525634 42 H 1.080579 6.939705 5.170017 8.183480 3.150172 43 H 7.619121 1.079313 9.814891 2.940430 8.493802 44 H 3.135821 8.508933 6.193690 8.515222 1.080719 45 H 9.031141 2.725890 11.340421 2.160181 9.479203 46 H 7.315861 4.032308 8.856795 2.142823 6.987105 47 H 10.751061 5.063624 13.193134 3.402070 10.820726 48 H 9.376432 5.889393 11.147963 3.402579 8.736885 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737200 4.932138 6.831394 6.168593 7.019978 34 H 7.075891 6.484014 8.289692 7.789232 8.607704 35 H 6.228316 4.705071 7.171091 5.889991 7.028775 36 H 7.682939 6.378103 8.743794 7.617252 8.718042 37 H 6.505427 5.570990 7.606668 6.820920 7.747052 38 H 6.959861 5.265365 7.809268 6.338704 7.541543 39 H 8.828306 7.042242 9.714183 8.117322 9.400676 40 H 11.134246 10.228521 12.370567 11.558875 12.568289 41 H 11.231737 9.510607 12.167559 10.591834 11.879296 42 H 9.171235 8.481530 10.279450 9.667347 10.508096 43 H 2.911879 4.308461 4.245222 5.306974 5.283363 44 H 9.651415 8.140502 10.355419 8.957779 10.039837 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339462 3.261685 0.000000 34 H 9.971790 2.607926 1.776995 0.000000 35 H 8.275529 3.056800 4.260240 4.741855 0.000000 36 H 10.002447 2.497681 4.720025 4.531786 1.773557 37 H 9.062113 2.474144 4.856485 4.875069 1.772128 38 H 8.709870 4.038313 2.607910 3.470405 3.481983 39 H 10.552862 4.316416 4.532600 4.583818 3.554038 40 H 13.930729 4.477542 6.132900 4.634448 6.440768 41 H 13.029245 5.793654 6.596469 6.109987 5.567820 42 H 11.780032 4.913401 3.572571 2.544426 6.844847 43 H 6.622370 5.148460 4.681882 5.396944 5.917521 44 H 11.016966 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834846 5.941201 7.096636 6.686525 46 H 4.594104 5.578121 4.441495 5.976123 3.856679 47 H 2.673828 8.949028 7.719927 9.129475 8.186914 48 H 2.673286 8.049716 6.655113 8.309828 6.110500 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172096 4.713901 2.411614 0.000000 40 H 4.945648 6.135928 6.050703 4.946158 0.000000 41 H 4.526602 6.290908 4.766489 2.496798 4.293169 42 H 6.431108 7.187112 4.525688 5.368887 4.686313 43 H 6.811407 5.584014 6.681911 8.357016 9.336759 44 H 7.267921 8.342357 3.680389 4.659988 7.120918 45 H 7.986532 6.708166 7.486727 9.330537 11.168735 46 H 5.554963 4.968885 4.350220 6.025476 9.475615 47 H 9.725711 8.515269 8.840227 10.770715 13.271304 48 H 7.866942 7.239294 6.419498 8.091026 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245814 0.000000 43 H 10.485730 7.604732 0.000000 44 H 5.789354 4.165970 9.320104 0.000000 45 H 11.665532 9.218083 2.251064 10.132393 0.000000 46 H 8.494192 7.927781 4.779869 7.380560 4.288990 47 H 13.217115 11.093164 4.694037 11.288009 2.451717 48 H 10.537392 10.067850 6.327536 8.914825 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717341618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3361 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000747 -0.000003481 -0.000002463 2 9 0.000000499 -0.000002543 -0.000000400 3 9 -0.000000359 0.000001663 0.000000459 4 8 -0.000000335 0.000001715 0.000000707 5 7 -0.000000026 -0.000001013 0.000003658 6 7 0.000000082 -0.000000405 -0.000001745 7 7 -0.000000060 0.000000496 0.000004414 8 7 0.000000010 -0.000001301 0.000006277 9 7 -0.000000480 0.000002488 -0.000000834 10 6 -0.000000078 0.000000120 0.000000240 11 6 0.000000133 -0.000000445 -0.000001825 12 6 0.000000277 -0.000001451 0.000001608 13 6 -0.000000148 0.000000524 0.000000307 14 6 -0.000000181 0.000001244 -0.000003148 15 6 0.000000247 -0.000001206 -0.000001905 16 6 0.000000176 -0.000000755 -0.000000204 17 6 -0.000000422 0.000002286 0.000000772 18 6 0.000000366 -0.000001403 -0.000001877 19 6 0.000000097 -0.000000475 0.000000014 20 6 -0.000000529 0.000002706 0.000000751 21 6 0.000000343 -0.000002019 0.000004561 22 6 0.000000646 -0.000003192 -0.000002359 23 6 -0.000000243 0.000001306 0.000000479 24 6 0.000000157 -0.000000585 -0.000001720 25 6 -0.000000247 0.000000507 0.000005948 26 6 0.000000382 -0.000001563 -0.000002103 27 6 -0.000000194 0.000001250 -0.000001138 28 6 0.000000187 -0.000000793 -0.000001918 29 6 -0.000000364 0.000002018 -0.000000854 30 6 -0.000000167 0.000001011 -0.000001256 31 6 -0.000000347 0.000001866 -0.000001012 32 1 0.000000370 -0.000001498 -0.000002240 33 1 0.000000282 -0.000001630 0.000001642 34 1 0.000000510 -0.000002724 0.000001166 35 1 -0.000000389 0.000002299 -0.000002765 36 1 -0.000000271 0.000001785 -0.000003115 37 1 -0.000000042 0.000000784 -0.000004590 38 1 -0.000000392 0.000001793 0.000002056 39 1 -0.000000685 0.000003373 0.000000958 40 1 0.000000310 -0.000001556 -0.000000274 41 1 -0.000000820 0.000004079 0.000001074 42 1 0.000000552 -0.000003294 0.000004160 43 1 0.000000904 -0.000004318 -0.000002596 44 1 -0.000000452 0.000001465 0.000007036 45 1 0.000000634 -0.000002989 -0.000002582 46 1 -0.000000369 0.000002006 -0.000000799 47 1 0.000000351 -0.000001579 -0.000002180 48 1 -0.000000661 0.000003434 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007036 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= -8.64D-12 DEPred=-3.59D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00119 0.00198 0.00329 0.00370 0.00573 Eigenvalues --- 0.00710 0.01025 0.01315 0.01539 0.01611 Eigenvalues --- 0.01845 0.01877 0.02007 0.02115 0.02125 Eigenvalues --- 0.02173 0.02181 0.02199 0.02214 0.02222 Eigenvalues --- 0.02230 0.02237 0.02259 0.02262 0.02271 Eigenvalues --- 0.02286 0.02305 0.02315 0.02337 0.02515 Eigenvalues --- 0.02534 0.02855 0.03040 0.03907 0.04524 Eigenvalues --- 0.04953 0.05086 0.05511 0.05591 0.05685 Eigenvalues --- 0.05736 0.05930 0.06722 0.06844 0.07238 Eigenvalues --- 0.07881 0.08304 0.08481 0.09412 0.12659 Eigenvalues --- 0.15048 0.15130 0.15762 0.15977 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16036 0.16090 0.16117 0.16658 0.17503 Eigenvalues --- 0.18276 0.19254 0.20789 0.21985 0.22369 Eigenvalues --- 0.22777 0.23156 0.23555 0.23909 0.24184 Eigenvalues --- 0.24230 0.24726 0.24847 0.24902 0.25011 Eigenvalues --- 0.25148 0.25798 0.26119 0.26826 0.27656 Eigenvalues --- 0.28623 0.29271 0.29556 0.30859 0.32019 Eigenvalues --- 0.32514 0.32839 0.34187 0.34573 0.34704 Eigenvalues --- 0.34791 0.34851 0.35020 0.35226 0.35396 Eigenvalues --- 0.35516 0.35551 0.35569 0.35633 0.35713 Eigenvalues --- 0.35771 0.35795 0.35865 0.36056 0.36228 Eigenvalues --- 0.36556 0.40728 0.42413 0.42841 0.42939 Eigenvalues --- 0.43437 0.44698 0.45729 0.46204 0.46800 Eigenvalues --- 0.47120 0.47153 0.47731 0.48001 0.48140 Eigenvalues --- 0.48791 0.49764 0.50099 0.51536 0.52954 Eigenvalues --- 0.53117 0.54877 0.55506 0.56583 0.61576 Eigenvalues --- 0.64091 0.66511 1.30073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.72473691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18803191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60890 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92124 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11238 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 -0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13180 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12055 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 0.00000 0.00000 0.00000 0.00000 3.13183 D5 -2.81663 -0.00000 0.00000 -0.00002 -0.00002 -2.81664 D6 -0.73525 0.00000 0.00000 -0.00002 -0.00002 -0.73527 D7 1.38508 -0.00000 0.00000 -0.00002 -0.00002 1.38507 D8 3.11692 -0.00000 0.00000 -0.00002 -0.00002 3.11691 D9 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97697 -0.00000 0.00000 -0.00001 -0.00001 -0.97698 D11 1.11343 -0.00000 0.00000 -0.00001 -0.00001 1.11342 D12 -3.11121 -0.00000 0.00000 -0.00002 -0.00002 -3.11123 D13 2.13489 -0.00000 0.00000 -0.00004 -0.00004 2.13486 D14 -2.05789 -0.00000 0.00000 -0.00004 -0.00004 -2.05793 D15 0.00065 -0.00000 0.00000 -0.00004 -0.00004 0.00061 D16 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D17 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D18 -3.11822 0.00000 0.00000 0.00002 0.00002 -3.11820 D19 0.02878 0.00000 0.00000 0.00002 0.00002 0.02880 D20 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11929 D22 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D23 -3.13397 -0.00000 0.00000 -0.00001 -0.00001 -3.13398 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D27 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91609 -0.00000 0.00000 -0.00002 -0.00002 -0.91611 D31 1.25361 -0.00000 0.00000 -0.00002 -0.00002 1.25359 D32 -2.98164 -0.00000 0.00000 -0.00002 -0.00002 -2.98167 D33 -2.98550 -0.00000 0.00000 -0.00002 -0.00002 -2.98552 D34 -0.81580 -0.00000 0.00000 -0.00002 -0.00002 -0.81582 D35 1.23213 -0.00000 0.00000 -0.00002 -0.00002 1.23211 D36 1.17730 -0.00000 0.00000 -0.00002 -0.00002 1.17728 D37 -2.93618 -0.00000 0.00000 -0.00002 -0.00002 -2.93621 D38 -0.88826 -0.00000 0.00000 -0.00002 -0.00002 -0.88828 D39 1.16604 0.00000 0.00000 0.00001 0.00001 1.16605 D40 -0.92014 -0.00000 0.00000 0.00002 0.00002 -0.92012 D41 -3.02202 -0.00000 0.00000 0.00001 0.00001 -3.02201 D42 -3.06685 0.00000 0.00000 0.00001 0.00001 -3.06684 D43 1.13016 0.00000 0.00000 0.00001 0.00001 1.13017 D44 -0.97173 0.00000 0.00000 0.00001 0.00001 -0.97172 D45 -0.95595 0.00000 0.00000 0.00001 0.00001 -0.95594 D46 -3.04213 -0.00000 0.00000 0.00002 0.00002 -3.04212 D47 1.13917 -0.00000 0.00000 0.00001 0.00001 1.13918 D48 -3.09707 -0.00000 0.00000 0.00001 0.00001 -3.09707 D49 0.04883 -0.00000 0.00000 0.00001 0.00001 0.04885 D50 1.12767 -0.00000 0.00000 0.00001 0.00001 1.12768 D51 -2.00961 -0.00000 0.00000 0.00001 0.00001 -2.00960 D52 -0.99022 0.00000 0.00000 0.00001 0.00001 -0.99022 D53 2.15568 0.00000 0.00000 0.00001 0.00001 2.15569 D54 1.12582 0.00000 0.00000 -0.00002 -0.00002 1.12580 D55 -0.97758 0.00000 0.00000 -0.00002 -0.00002 -0.97760 D56 -3.06613 0.00000 0.00000 -0.00002 -0.00002 -3.06615 D57 -1.07461 -0.00000 0.00000 -0.00002 -0.00002 -1.07462 D58 3.10518 -0.00000 0.00000 -0.00002 -0.00002 3.10517 D59 1.01663 -0.00000 0.00000 -0.00002 -0.00002 1.01661 D60 -3.11870 -0.00000 0.00000 -0.00002 -0.00002 -3.11872 D61 1.06109 -0.00000 0.00000 -0.00002 -0.00002 1.06107 D62 -1.02747 -0.00000 0.00000 -0.00002 -0.00002 -1.02749 D63 1.94311 -0.00000 0.00000 -0.00005 -0.00005 1.94306 D64 -1.22960 -0.00000 0.00000 -0.00005 -0.00005 -1.22965 D65 -2.15644 -0.00000 0.00000 -0.00005 -0.00005 -2.15649 D66 0.95404 -0.00000 0.00000 -0.00005 -0.00005 0.95399 D67 -0.09504 -0.00000 0.00000 -0.00005 -0.00005 -0.09509 D68 3.01544 -0.00000 0.00000 -0.00005 -0.00005 3.01539 D69 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D71 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D72 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 -3.12994 -0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13901 -0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13402 D87 3.13863 0.00000 0.00000 0.00001 0.00001 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03540 0.00000 0.00000 -0.00004 -0.00004 -3.03544 D90 0.10679 -0.00000 0.00000 -0.00004 -0.00004 0.10676 D91 0.11100 -0.00000 0.00000 -0.00004 -0.00004 0.11095 D92 -3.02999 -0.00000 0.00000 -0.00005 -0.00005 -3.03004 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 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0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-3.611783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750014 -1.736957 2.564761 2 9 0 -3.544797 -1.107379 1.738435 3 9 0 -7.011301 -1.099670 -1.401511 4 8 0 -0.866030 0.263560 -1.274639 5 7 0 -2.120328 2.042336 0.700396 6 7 0 1.542543 -1.025578 0.240071 7 7 0 -1.828720 2.733668 -0.426240 8 7 0 -3.467739 3.764023 0.718107 9 7 0 8.636087 0.980976 -1.648193 10 6 0 -1.556168 -0.220520 -0.145372 11 6 0 -0.890688 -1.571266 0.260478 12 6 0 -1.423996 0.804124 1.004538 13 6 0 -3.034893 -0.459590 -0.480265 14 6 0 -0.808278 -2.532504 -0.929246 15 6 0 0.475845 -1.395561 0.874119 16 6 0 -3.959173 -0.888801 0.467888 17 6 0 -3.520934 -0.258214 -1.770982 18 6 0 2.648829 -0.981763 1.064800 19 6 0 -5.295027 -1.111750 0.193829 20 6 0 -4.854928 -0.468473 -2.098841 21 6 0 -3.099491 2.671252 1.364313 22 6 0 2.405632 -1.334580 2.361006 23 6 0 -5.718544 -0.891604 -1.105138 24 6 0 3.945462 -0.568352 0.497387 25 6 0 -2.664547 3.753310 -0.371574 26 6 0 5.125036 -0.624019 1.248531 27 6 0 4.006372 -0.107758 -0.821954 28 6 0 6.332223 -0.226188 0.702657 29 6 0 5.208964 0.291702 -1.378993 30 6 0 6.379087 0.234898 -0.616942 31 6 0 7.627806 0.647500 -1.187610 32 1 0 -1.534367 -2.011820 1.025341 33 1 0 -0.367401 1.031284 1.152926 34 1 0 -1.840903 0.414376 1.931337 35 1 0 -0.152128 -2.126538 -1.698679 36 1 0 -1.796678 -2.698704 -1.361657 37 1 0 -0.410272 -3.496051 -0.604042 38 1 0 -1.061920 1.216764 -1.353948 39 1 0 -2.822783 0.065096 -2.532456 40 1 0 -5.975418 -1.444217 0.967166 41 1 0 -5.223966 -0.310126 -3.104746 42 1 0 -3.501756 2.306662 2.298607 43 1 0 3.091899 -1.375162 3.193056 44 1 0 -2.689707 4.510805 -1.141978 45 1 0 5.107741 -0.987182 2.269411 46 1 0 3.094642 -0.066188 -1.404094 47 1 0 7.240194 -0.273752 1.292392 48 1 0 5.246103 0.648748 -2.401673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418663 0.000000 3 F 8.739305 4.677175 0.000000 4 O 4.621110 4.258390 6.295939 0.000000 5 N 5.098801 3.609341 6.181572 2.939059 0.000000 6 N 2.557019 5.304038 8.710254 3.123691 4.800064 7 N 5.965102 4.731213 6.519569 2.783521 1.353619 8 N 7.173587 4.977706 6.380057 4.795119 2.186329 9 N 9.344853 12.814227 15.787042 9.536480 11.060868 10 C 3.868187 2.879217 5.666504 1.409208 2.480749 11 C 2.833563 3.073084 6.359757 2.392442 3.842351 12 C 3.690218 2.947922 6.374282 2.407941 1.452773 13 C 5.022884 2.366910 4.131612 2.420319 2.913765 14 C 3.907589 4.078730 6.383850 2.817908 5.030543 15 C 1.746422 4.122579 7.830926 3.028279 4.311546 16 C 5.224239 1.354168 3.585332 3.732542 3.467992 17 C 6.263093 3.610770 3.609324 2.750840 3.655398 18 C 2.534897 6.231418 9.970693 4.402050 5.658871 19 C 6.523398 2.334337 2.343256 4.864554 4.503730 20 C 7.400919 4.104794 2.352579 4.138416 4.649508 21 C 5.974284 3.823129 6.096876 4.213003 1.339807 22 C 1.715953 5.987222 10.143488 5.145458 5.886043 23 C 7.484986 3.585755 1.342516 4.990994 4.981477 24 C 3.981276 7.611487 11.132779 5.194478 6.606868 25 C 7.101008 5.371525 6.595942 4.028467 2.091107 26 C 4.702331 8.697106 12.431398 6.561025 7.739845 27 C 4.972725 8.035857 11.077405 4.907454 6.669101 28 C 6.075435 9.970199 13.536622 7.480935 8.751675 29 C 6.288950 9.397027 12.299240 6.075955 7.817103 30 C 6.760023 10.287516 13.479581 7.274964 8.788758 31 C 8.189625 11.681970 14.744552 8.502955 10.026777 32 H 2.768349 2.316970 6.059574 3.303624 4.109151 33 H 3.302279 3.874603 7.430177 2.594437 2.073587 34 H 3.426705 2.292641 6.335079 3.354312 2.059988 35 H 4.375220 4.935853 6.941976 2.530224 5.197007 36 H 4.777798 3.898564 5.454428 3.106233 5.180180 37 H 3.805521 4.584561 7.067686 3.846048 5.941345 38 H 5.231047 4.596646 6.384612 0.976351 2.454002 39 H 6.480269 4.487372 4.492148 2.334604 3.854121 40 H 6.918774 2.572204 2.608140 5.835070 5.204704 41 H 8.358683 5.187641 2.592095 4.761303 5.444791 42 H 5.873605 3.459959 6.132770 4.887679 2.128965 43 H 2.451546 6.799512 11.102279 6.189581 6.712671 44 H 8.037793 6.371181 7.086675 4.624120 3.132391 45 H 4.431611 8.669648 12.663313 7.057662 7.992795 46 H 4.903117 7.419011 10.158651 3.976483 6.005885 47 H 6.773650 10.826353 14.527366 8.519930 9.660957 48 H 7.111390 9.874432 12.421806 6.227098 8.113521 6 7 8 9 10 6 N 0.000000 7 N 5.093262 0.000000 8 N 6.947785 2.248898 0.000000 9 N 7.609873 10.680697 12.643074 0.000000 10 C 3.224701 2.980000 4.502919 10.372276 0.000000 11 C 2.493754 4.459142 5.942720 10.045716 1.559516 12 C 3.568273 2.435994 3.608314 10.405456 1.545851 13 C 4.668206 3.413894 4.411617 11.817405 1.534906 14 C 3.027290 5.387660 7.030843 10.102349 2.553246 15 C 1.294893 4.904333 6.495960 8.865637 2.559133 16 C 5.508129 4.296577 4.685390 12.907921 2.568485 17 C 5.501998 3.690973 4.730411 12.220631 2.550360 18 C 1.380568 6.006337 7.749522 6.860024 4.441397 19 C 6.838269 5.214116 5.233260 14.207339 3.858551 20 C 6.834362 4.712668 5.270058 13.576135 3.841789 21 C 6.039781 2.196550 1.321868 12.233397 3.608787 22 C 2.310578 6.499932 7.949299 7.762348 4.818601 23 C 7.385859 5.360432 5.483175 14.486438 4.323988 24 C 2.459530 6.715475 8.589164 5.385712 5.549960 25 C 6.396209 1.319570 1.353750 11.705551 4.131706 26 C 3.743327 7.901497 9.662921 4.826437 6.836978 27 C 2.835620 6.502199 8.557150 4.827243 5.604670 28 C 4.877914 8.754207 10.581175 3.505928 7.933845 29 C 4.218914 7.509989 9.578101 3.506100 6.895738 30 C 5.071038 8.581860 10.545001 2.591169 7.962289 31 C 6.470541 9.713788 11.681421 1.157571 9.283593 32 H 3.325161 4.971256 6.098580 10.933560 2.140046 33 H 2.951588 2.743599 4.155602 9.429294 2.160037 34 H 4.047414 3.307180 3.916460 11.086090 2.190180 35 H 2.800495 5.296382 7.178637 9.321583 2.831430 36 H 4.063900 5.512413 6.991759 11.066378 2.771027 37 H 3.260253 6.391636 7.987794 10.147444 3.500365 38 H 3.788433 1.936394 4.070615 9.705334 1.941835 39 H 5.285125 3.541975 4.966305 11.529374 2.717363 40 H 7.564632 6.049083 5.785866 15.040536 4.718574 41 H 7.581907 5.288361 5.856383 13.996054 4.713668 42 H 6.386419 3.225861 2.150125 12.832066 4.018083 43 H 3.353033 7.361677 8.692838 7.728330 5.838050 44 H 7.104473 2.100427 2.150101 11.873902 4.966243 45 H 4.102479 8.320202 9.925691 5.627655 7.129280 46 H 2.456159 5.747598 7.889176 5.644798 4.820605 47 H 5.842589 9.707908 11.458327 3.488538 8.913247 48 H 4.847529 7.635598 9.765706 3.488566 7.219239 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526289 2.529150 0.000000 14 C 1.531735 3.905344 3.075121 0.000000 15 C 1.508258 2.909470 3.877587 2.488722 0.000000 16 C 3.150297 3.095336 1.391944 3.818623 4.482322 17 C 3.573391 3.637199 1.393821 3.638601 4.925887 18 C 3.677314 4.447576 5.913087 4.281660 2.220236 19 C 4.428746 4.394622 2.447023 4.838466 5.817758 20 C 4.743177 4.798099 2.435651 4.690794 6.173745 21 C 4.908790 2.534342 3.634394 6.130999 5.437121 22 C 3.915861 4.591308 6.199818 4.752894 2.436930 23 C 5.063105 5.076353 2.789101 5.180173 6.522414 24 C 4.944726 5.565247 7.049325 5.337716 3.586703 25 C 5.647758 3.482865 4.230544 6.577856 6.158302 26 C 6.169479 6.707380 8.342674 6.602215 4.727625 27 C 5.224434 5.801422 7.058325 5.391823 4.123071 28 C 7.360381 7.830173 9.444397 7.679124 5.974445 29 C 6.585156 7.066821 8.326664 6.662253 5.506885 30 C 7.541998 7.990076 9.440552 7.708065 6.303167 31 C 8.921022 9.314782 10.743330 9.019240 7.718508 32 H 1.092440 2.818182 2.632080 2.149122 2.107984 33 H 2.800636 1.090878 3.464901 4.150951 2.584255 34 H 2.763595 1.088427 2.829356 4.234779 3.124245 35 H 2.166124 4.184950 3.545924 1.089664 2.747356 36 H 2.173305 4.243533 2.706225 1.091575 3.444015 37 H 2.164022 4.701773 4.015476 1.092057 2.717025 38 H 3.226268 2.421534 2.732418 3.781761 3.762080 39 H 3.769767 3.874673 2.128796 3.657327 4.961776 40 H 5.135175 5.076601 3.422168 5.610711 6.452118 41 H 5.629609 5.706797 3.420859 5.400931 7.035437 42 H 5.099997 2.872164 3.948701 6.410256 5.617556 43 H 4.949694 5.471034 7.202023 5.791735 3.495943 44 H 6.495763 4.466435 5.026116 7.293369 6.997894 45 H 6.352804 6.890013 8.610549 6.900631 4.854696 46 H 4.573720 5.193943 6.211234 4.641226 3.716932 47 H 8.298171 8.735723 10.428531 8.649597 6.869484 48 H 7.048100 7.491104 8.572930 6.995994 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366903 0.000000 18 C 6.635558 6.828702 0.000000 19 C 1.381782 2.781440 7.992518 0.000000 20 C 2.750846 1.389691 8.159563 2.421534 0.000000 21 C 3.770492 4.311550 6.817435 4.527860 4.993283 22 C 6.655325 7.304524 1.365201 8.002903 8.564818 23 C 2.360044 2.382020 8.644634 1.383888 1.382866 24 C 7.911182 7.809529 1.474491 9.261429 9.175905 25 C 4.891824 4.334059 7.260582 5.559489 5.060106 26 C 9.121533 9.165373 2.508652 10.484655 10.527525 27 C 8.107011 7.588388 2.483274 9.410411 8.960089 28 C 10.315376 10.158967 3.777490 11.672021 11.535139 29 C 9.426520 8.755980 3.761400 10.713415 10.118199 30 C 10.455580 9.979248 4.268880 11.779463 11.353142 31 C 11.805040 11.200672 5.702461 13.114990 12.565603 32 H 2.729763 3.852402 4.308330 3.955263 4.813373 33 H 4.129991 4.489634 3.627364 5.458385 5.741181 34 H 2.885657 4.120928 4.780982 4.156798 5.109414 35 H 4.551878 3.852884 4.097888 5.573221 5.002563 36 H 3.361453 3.016056 5.347721 4.144442 3.856198 37 H 4.532271 4.639132 4.297067 5.493844 5.581721 38 H 4.018279 2.897625 4.945051 5.073144 4.216847 39 H 3.347142 1.082491 6.631343 3.863882 2.145304 40 H 2.150119 3.863748 8.637189 1.082366 3.407048 41 H 3.833834 2.163778 8.934042 3.395327 1.083100 42 H 3.711030 4.810459 7.082776 4.396754 5.373081 43 H 7.575005 8.343788 2.209195 8.910964 9.590533 44 H 5.775721 4.881611 7.971082 6.339179 5.513345 45 H 9.244679 9.555637 2.738131 10.608541 10.890613 46 H 7.344203 6.628524 2.670667 8.604249 7.990004 47 H 11.246506 11.188672 4.651205 12.611140 12.563055 48 H 9.763992 8.836362 4.628264 10.997791 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880877 0.000000 23 C 5.064738 8.843789 0.000000 24 C 7.802433 2.535993 9.801305 0.000000 25 C 2.091251 7.685072 5.607160 7.945066 0.000000 26 C 8.860873 3.022856 11.099305 1.399540 9.080934 27 C 7.936999 3.768116 9.760563 1.398756 7.720871 28 C 9.888892 4.404176 12.203765 2.419884 9.896072 29 C 9.067437 4.948844 10.994800 2.420110 8.659665 30 C 9.985221 5.207665 12.159770 2.794543 9.707046 31 C 11.210834 6.617585 13.435055 4.228141 10.781675 32 H 4.949311 4.215002 4.827127 5.691297 6.038659 33 H 3.193509 3.840114 6.118095 4.646434 3.874327 34 H 2.645572 4.612648 5.095278 6.041853 4.138873 35 H 6.409965 4.863165 5.732568 4.903151 6.530395 36 H 6.161547 5.777410 4.325787 6.400517 6.584979 37 H 7.010132 4.625234 5.933969 5.362554 7.595330 38 H 3.695426 5.686313 5.117740 5.629205 3.157141 39 H 4.696107 7.296670 3.367185 7.442469 4.277542 40 H 5.036444 8.496870 2.160049 9.970541 6.306218 41 H 5.777066 9.441118 2.140363 9.854970 5.525609 42 H 1.080579 6.939724 5.169964 8.183591 3.150172 43 H 7.619126 1.079313 9.814897 2.940432 8.493791 44 H 3.135821 8.508931 6.193645 8.515328 1.080719 45 H 9.031169 2.725888 11.340421 2.160181 9.479216 46 H 7.316074 4.032311 8.856801 2.142823 6.987340 47 H 10.751154 5.063623 13.193133 3.402070 10.820809 48 H 9.376680 5.889395 11.147967 3.402579 8.737162 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383310 2.783531 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143105 8.073155 7.520608 8.388539 33 H 5.737249 4.932287 6.831466 6.168747 7.020097 34 H 7.075931 6.484124 8.289751 7.789349 8.607797 35 H 6.228328 4.705022 7.171091 5.889939 7.028748 36 H 7.682937 6.378062 8.743784 7.617208 8.718014 37 H 6.505400 5.570885 7.606622 6.820809 7.746970 38 H 6.959871 5.265450 7.809295 6.338797 7.541606 39 H 8.828283 7.042234 9.714162 8.117314 9.400662 40 H 11.134270 10.228548 12.370593 11.558904 12.568318 41 H 11.231713 9.510585 12.167533 10.591810 11.879270 42 H 9.171319 8.481705 10.279569 9.667546 10.508268 43 H 2.911879 4.308466 4.245224 5.306980 5.283368 44 H 9.651485 8.140701 10.355530 8.958013 10.040023 45 H 1.083690 3.397490 2.129129 3.867383 3.382430 46 H 3.386752 1.082527 3.865996 2.144544 3.390846 47 H 2.144412 3.867249 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793597 0.000000 33 H 8.339588 3.261682 0.000000 34 H 9.971893 2.607915 1.776994 0.000000 35 H 8.275497 3.056800 4.260262 4.741858 0.000000 36 H 10.002414 2.497674 4.720039 4.531780 1.773557 37 H 9.062024 2.474150 4.856494 4.875069 1.772127 38 H 8.709941 4.038313 2.607907 3.470410 3.481986 39 H 10.552849 4.316423 4.532600 4.583834 3.553990 40 H 13.930759 4.477554 6.132901 4.634459 6.440729 41 H 13.029217 5.793662 6.596467 6.110004 5.567757 42 H 11.780225 4.913360 3.572584 2.544418 6.844820 43 H 6.622375 5.148462 4.681866 5.396936 5.917545 44 H 11.017181 6.969700 4.771453 5.190999 7.127660 45 H 4.579729 6.834851 5.941205 7.096641 6.686560 46 H 4.594104 5.578114 4.441682 5.976257 3.856597 47 H 2.673828 8.949028 7.719978 9.129518 8.186925 48 H 2.673286 8.049709 6.655294 8.309968 6.110426 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983820 4.816392 0.000000 39 H 3.172105 4.713890 2.411609 0.000000 40 H 4.945606 6.135924 6.050690 4.946158 0.000000 41 H 4.526584 6.290889 4.766478 2.496795 4.293170 42 H 6.431058 7.187080 4.525687 5.368872 4.686238 43 H 6.811414 5.584024 6.681881 8.356991 9.336787 44 H 7.267928 8.342358 3.680398 4.659985 7.120862 45 H 7.986549 6.708176 7.486710 9.330511 11.168757 46 H 5.554904 4.968749 4.350343 6.025476 9.475644 47 H 9.725709 8.515240 8.840240 10.770691 13.271328 48 H 7.866883 7.239158 6.419621 8.091025 11.901769 41 42 43 44 45 41 H 0.000000 42 H 6.245783 0.000000 43 H 10.485715 7.604745 0.000000 44 H 5.789326 4.165970 9.320091 0.000000 45 H 11.665510 9.218118 2.251059 10.132405 0.000000 46 H 8.494172 7.927981 4.779875 7.380803 4.288990 47 H 13.217088 11.093263 4.694036 11.288094 2.451715 48 H 10.537367 10.068086 6.327542 8.915122 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745650 0.0626615 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7709801106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000000 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2831 2489. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000003819 -0.000003105 2 9 0.000000416 -0.000002493 -0.000000617 3 9 -0.000000251 0.000001692 0.000000565 4 8 -0.000000454 0.000001595 0.000000502 5 7 -0.000000132 -0.000001598 0.000003928 6 7 0.000000657 -0.000000172 -0.000001632 7 7 0.000000193 0.000000460 0.000003633 8 7 0.000000660 -0.000001072 0.000005972 9 7 -0.000000417 0.000002627 -0.000000907 10 6 0.000000259 0.000000358 0.000000306 11 6 0.000000073 -0.000000338 -0.000001417 12 6 0.000000281 -0.000001116 0.000001367 13 6 -0.000000431 0.000000580 -0.000000258 14 6 0.000000004 0.000000799 -0.000003529 15 6 0.000000148 -0.000001229 -0.000001283 16 6 -0.000000246 -0.000001044 0.000000533 17 6 -0.000000583 0.000002374 0.000000658 18 6 -0.000000432 -0.000001686 -0.000002354 19 6 0.000000588 -0.000000409 0.000000382 20 6 -0.000000727 0.000002640 0.000000960 21 6 0.000000303 -0.000002067 0.000004741 22 6 0.000000968 -0.000002961 -0.000001849 23 6 -0.000000300 0.000001426 -0.000000230 24 6 0.000000441 -0.000000541 -0.000001643 25 6 -0.000000909 0.000000605 0.000006531 26 6 0.000000677 -0.000001591 -0.000002052 27 6 -0.000000327 0.000001418 -0.000001568 28 6 -0.000000016 -0.000000950 -0.000001432 29 6 -0.000000345 0.000001979 -0.000000610 30 6 -0.000000094 0.000001224 -0.000001736 31 6 -0.000000559 0.000001629 -0.000000797 32 1 0.000000430 -0.000001393 -0.000002276 33 1 0.000000249 -0.000001560 0.000001688 34 1 0.000000443 -0.000002946 0.000001114 35 1 -0.000000381 0.000002399 -0.000002690 36 1 -0.000000204 0.000001853 -0.000003070 37 1 -0.000000168 0.000000856 -0.000004525 38 1 -0.000000260 0.000001921 0.000002232 39 1 -0.000000509 0.000003333 0.000001137 40 1 0.000000229 -0.000001581 -0.000000295 41 1 -0.000000910 0.000004061 0.000001082 42 1 0.000000418 -0.000003213 0.000004295 43 1 0.000000999 -0.000004278 -0.000002700 44 1 -0.000000327 0.000001362 0.000006987 45 1 0.000000601 -0.000003022 -0.000002665 46 1 -0.000000313 0.000001973 -0.000000699 47 1 0.000000416 -0.000001579 -0.000002211 48 1 -0.000000690 0.000003491 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006987 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000136 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= 6.82D-11 DEPred=-3.61D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00295 0.00330 0.00359 0.00566 Eigenvalues --- 0.00663 0.01023 0.01297 0.01538 0.01612 Eigenvalues --- 0.01846 0.01867 0.02001 0.02114 0.02123 Eigenvalues --- 0.02173 0.02180 0.02198 0.02213 0.02221 Eigenvalues --- 0.02227 0.02237 0.02258 0.02263 0.02271 Eigenvalues --- 0.02287 0.02304 0.02315 0.02338 0.02516 Eigenvalues --- 0.02534 0.02847 0.03029 0.03896 0.04612 Eigenvalues --- 0.04951 0.04991 0.05494 0.05584 0.05684 Eigenvalues --- 0.05709 0.05904 0.06702 0.06810 0.07229 Eigenvalues --- 0.07806 0.08310 0.08464 0.09401 0.12327 Eigenvalues --- 0.14749 0.15132 0.15790 0.15978 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16056 0.16091 0.16124 0.16635 0.17510 Eigenvalues --- 0.18217 0.19078 0.20691 0.21980 0.22373 Eigenvalues --- 0.22777 0.23037 0.23570 0.23806 0.24186 Eigenvalues --- 0.24266 0.24724 0.24844 0.24911 0.25008 Eigenvalues --- 0.25121 0.25794 0.26111 0.26828 0.27626 Eigenvalues --- 0.28593 0.29047 0.29575 0.30751 0.31983 Eigenvalues --- 0.32509 0.32606 0.34103 0.34572 0.34702 Eigenvalues --- 0.34788 0.34849 0.35012 0.35196 0.35313 Eigenvalues --- 0.35516 0.35546 0.35552 0.35632 0.35710 Eigenvalues --- 0.35760 0.35792 0.35844 0.36062 0.36209 Eigenvalues --- 0.36589 0.40747 0.42390 0.42680 0.42853 Eigenvalues --- 0.43412 0.44697 0.45909 0.46160 0.46756 Eigenvalues --- 0.47024 0.47173 0.47713 0.47965 0.48125 Eigenvalues --- 0.48779 0.49723 0.50074 0.51366 0.52725 Eigenvalues --- 0.53015 0.54817 0.55282 0.56570 0.61454 Eigenvalues --- 0.64144 0.66371 1.29981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.43911217D-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: 0.32554 0.67446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60890 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55822 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92124 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63039 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11238 0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89603 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-7.422398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737022 2.564748 2 9 0 -3.544786 -1.107369 1.738450 3 9 0 -7.011326 -1.099650 -1.401455 4 8 0 -0.866038 0.263514 -1.274670 5 7 0 -2.120289 2.042333 0.700353 6 7 0 1.542532 -1.025588 0.240073 7 7 0 -1.828679 2.733642 -0.426297 8 7 0 -3.467648 3.764061 0.718063 9 7 0 8.636053 0.981083 -1.648149 10 6 0 -1.556168 -0.220543 -0.145388 11 6 0 -0.890697 -1.571290 0.260474 12 6 0 -1.423976 0.804114 1.004507 13 6 0 -3.034900 -0.459604 -0.480262 14 6 0 -0.808292 -2.532538 -0.929242 15 6 0 0.475837 -1.395590 0.874116 16 6 0 -3.959173 -0.888797 0.467906 17 6 0 -3.520954 -0.258233 -1.770975 18 6 0 2.648819 -0.981785 1.064801 19 6 0 -5.295033 -1.111735 0.193864 20 6 0 -4.854954 -0.468481 -2.098817 21 6 0 -3.099421 2.671289 1.364278 22 6 0 2.405627 -1.334629 2.361000 23 6 0 -5.718562 -0.891595 -1.105100 24 6 0 3.945448 -0.568350 0.497395 25 6 0 -2.664476 3.753309 -0.371632 26 6 0 5.125030 -0.624067 1.248522 27 6 0 4.006344 -0.107682 -0.821921 28 6 0 6.332212 -0.226210 0.702658 29 6 0 5.208932 0.291805 -1.378951 30 6 0 6.379063 0.234953 -0.616915 31 6 0 7.627778 0.647583 -1.187574 32 1 0 -1.534379 -2.011833 1.025340 33 1 0 -0.367377 1.031259 1.152890 34 1 0 -1.840886 0.414381 1.931312 35 1 0 -0.152128 -2.126587 -1.698671 36 1 0 -1.796691 -2.698725 -1.361660 37 1 0 -0.410305 -3.496090 -0.604027 38 1 0 -1.061909 1.216722 -1.353983 39 1 0 -2.822808 0.065064 -2.532458 40 1 0 -5.975418 -1.444190 0.967211 41 1 0 -5.224003 -0.310138 -3.104718 42 1 0 -3.501682 2.306724 2.298585 43 1 0 3.091897 -1.375221 3.193047 44 1 0 -2.689626 4.510793 -1.142047 45 1 0 5.107744 -0.987292 2.269381 46 1 0 3.094608 -0.066074 -1.404048 47 1 0 7.240190 -0.273812 1.292379 48 1 0 5.246062 0.648909 -2.401610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418655 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621135 4.258392 6.295939 0.000000 5 N 5.098835 3.609358 6.181577 2.939058 0.000000 6 N 2.557018 5.304019 8.710257 3.123689 4.800026 7 N 5.965135 4.731228 6.519577 2.783514 1.353620 8 N 7.173618 4.977747 6.380101 4.795121 2.186329 9 N 9.344852 12.814192 15.787044 9.536463 11.060769 10 C 3.868205 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359760 2.392442 3.842351 12 C 3.690250 2.947927 6.374280 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913770 14 C 3.907572 4.078736 6.383869 2.817900 5.030544 15 C 1.746421 4.122566 7.830927 3.028289 4.311540 16 C 5.224236 1.354168 3.585332 3.732543 3.468004 17 C 6.263103 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231397 9.970692 4.402057 5.658843 19 C 6.523391 2.334337 2.343256 4.864555 4.503740 20 C 7.400924 4.104794 2.352578 4.138416 4.649509 21 C 5.974317 3.823167 6.096905 4.213007 1.339807 22 C 1.715954 5.987205 10.143485 5.145478 5.886046 23 C 7.484983 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611462 11.132780 5.194478 6.606816 25 C 7.101041 5.371553 6.595972 4.028465 2.091107 26 C 4.702330 8.697087 12.431399 6.561036 7.739821 27 C 4.972724 8.035822 11.077406 4.907431 6.668997 28 C 6.075434 9.970175 13.536624 7.480939 8.751632 29 C 6.288948 9.396991 12.299242 6.075930 7.816990 30 C 6.760021 10.287485 13.479584 7.274953 8.788675 31 C 8.189623 11.681936 14.744555 8.502940 10.026684 32 H 2.768345 2.316963 6.059568 3.303624 4.109157 33 H 3.302314 3.874602 7.430176 2.594445 2.073587 34 H 3.426737 2.292639 6.335067 3.354312 2.059988 35 H 4.375198 4.935862 6.942012 2.530222 5.197006 36 H 4.777787 3.898581 5.454451 3.106210 5.180179 37 H 3.805495 4.584556 7.067693 3.846046 5.941345 38 H 5.231072 4.596653 6.384621 0.976351 2.453997 39 H 6.480282 4.487371 4.492149 2.334601 3.854114 40 H 6.918763 2.572204 2.608140 5.835071 5.204717 41 H 8.358690 5.187642 2.592095 4.761304 5.444789 42 H 5.873638 3.460006 6.132803 4.887687 2.128966 43 H 2.451548 6.799496 11.102274 6.189604 6.712680 44 H 8.037825 6.371209 7.086709 4.624116 3.132391 45 H 4.431610 8.669635 12.663313 7.057682 7.992805 46 H 4.903116 7.418971 10.158651 3.976441 6.005750 47 H 6.773649 10.826333 14.527369 8.519941 9.660931 48 H 7.111389 9.874391 12.421808 6.227061 8.113379 6 7 8 9 10 6 N 0.000000 7 N 5.093223 0.000000 8 N 6.947741 2.248898 0.000000 9 N 7.609872 10.680590 12.642923 0.000000 10 C 3.224689 2.979997 4.502929 10.372250 0.000000 11 C 2.493754 4.459138 5.942729 10.045717 1.559517 12 C 3.568240 2.435994 3.608314 10.405387 1.545851 13 C 4.668201 3.413899 4.411643 11.817389 1.534907 14 C 3.027303 5.387653 7.030857 10.102376 2.553246 15 C 1.294893 4.904327 6.495954 8.865637 2.559134 16 C 5.508119 4.296589 4.685431 12.907899 2.568487 17 C 5.502003 3.690972 4.730433 12.220631 2.550360 18 C 1.380567 6.006310 7.749480 6.860023 4.441392 19 C 6.838263 5.214128 5.233307 14.207324 3.858552 20 C 6.834369 4.712670 5.270089 13.576141 3.841790 21 C 6.039740 2.196551 1.321868 12.233269 3.608797 22 C 2.310578 6.499939 7.949291 7.762346 4.818609 23 C 7.385860 5.360439 5.483217 14.486435 4.323989 24 C 2.459530 6.715422 8.589090 5.385711 5.549947 25 C 6.396167 1.319570 1.353749 11.705413 4.131711 26 C 3.743325 7.901475 9.662876 4.826437 6.836975 27 C 2.835623 6.502087 8.557015 4.827242 5.604639 28 C 4.877912 8.754165 10.581103 3.505928 7.933836 29 C 4.218916 7.509866 9.577947 3.506099 6.895705 30 C 5.071038 8.581772 10.544880 2.591169 7.962268 31 C 6.470540 9.713689 11.681282 1.157571 9.283569 32 H 3.325162 4.971258 6.098598 10.933562 2.140047 33 H 2.951543 2.743601 4.155594 9.429214 2.160037 34 H 4.047384 3.307180 3.916462 11.086025 2.190177 35 H 2.800500 5.296375 7.178649 9.321604 2.831434 36 H 4.063907 5.512399 6.991777 11.066400 2.771020 37 H 3.260284 6.391630 7.987806 10.147505 3.500365 38 H 3.788414 1.936385 4.070613 9.705283 1.941835 39 H 5.285133 3.541965 4.966315 11.529379 2.717361 40 H 7.564624 6.049098 5.785919 15.040517 4.718576 41 H 7.581918 5.288361 5.856410 13.996071 4.713669 42 H 6.386382 3.225862 2.150125 12.831939 4.018098 43 H 3.353033 7.361690 8.692835 7.728326 5.838059 44 H 7.104430 2.100427 2.150102 11.873753 4.966246 45 H 4.102474 8.320216 9.925688 5.627656 7.129287 46 H 2.456164 5.747449 7.889011 5.644797 4.820561 47 H 5.842587 9.707884 11.458274 3.488539 8.913244 48 H 4.847532 7.635439 9.765514 3.488565 7.219198 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075130 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818633 4.482316 17 C 3.573395 3.637196 1.393821 3.638615 4.925894 18 C 3.677313 4.447553 5.913084 4.281665 2.220235 19 C 4.428747 4.394621 2.447022 4.838480 5.817753 20 C 4.743182 4.798096 2.435651 4.690812 6.173751 21 C 4.908800 2.534343 3.634416 6.131013 5.437116 22 C 3.915862 4.591313 6.199821 4.752889 2.436930 23 C 5.063108 5.076351 2.789100 5.180191 6.522415 24 C 4.944726 5.565207 7.049319 5.337730 3.586703 25 C 5.647761 3.482865 4.230561 6.577859 6.158296 26 C 6.169477 6.707363 8.342674 6.602214 4.727623 27 C 5.224437 5.801344 7.058308 5.391861 4.123073 28 C 7.360380 7.830142 9.444393 7.679130 5.974443 29 C 6.585159 7.066738 8.326645 6.662292 5.506886 30 C 7.541999 7.990017 9.440540 7.708088 6.303167 31 C 8.921023 9.314717 10.743317 9.019267 7.718508 32 H 1.092440 2.818187 2.632075 2.149123 2.107983 33 H 2.800631 1.090878 3.464902 4.150944 2.584245 34 H 2.763593 1.088427 2.829348 4.234779 3.124238 35 H 2.166123 4.184946 3.545945 1.089664 2.747350 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717031 38 H 3.226266 2.421531 2.732426 3.781756 3.762082 39 H 3.769771 3.874667 2.128794 3.657337 4.961785 40 H 5.135175 5.076602 3.422168 5.610725 6.452110 41 H 5.629615 5.706793 3.420859 5.400951 7.035446 42 H 5.100013 2.872167 3.948727 6.410279 5.617553 43 H 4.949695 5.471043 7.202027 5.791729 3.495944 44 H 6.495764 4.466434 5.026134 7.293368 6.997887 45 H 6.352799 6.890022 8.610554 6.900612 4.854692 46 H 4.573726 5.193839 6.211209 4.641284 3.716935 47 H 8.298169 8.735706 10.428531 8.649595 6.869483 48 H 7.048105 7.491003 8.572906 6.996047 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635547 6.828708 0.000000 19 C 1.381782 2.781440 7.992509 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770526 4.311566 6.817397 4.527896 4.993303 22 C 6.655317 7.304534 1.365201 8.002894 8.564825 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911168 7.809535 1.474491 9.261418 9.175912 25 C 4.891852 4.334073 7.260548 5.559520 5.060126 26 C 9.121523 9.165383 2.508652 10.484647 10.527534 27 C 8.106989 7.588386 2.483274 9.410396 8.960092 28 C 10.315364 10.158975 3.777489 11.672011 11.535148 29 C 9.426497 8.755977 3.761400 10.713400 10.118204 30 C 10.455562 9.979250 4.268880 11.779450 11.353149 31 C 11.805020 11.200673 5.702461 13.114976 12.565610 32 H 2.729756 3.852399 4.308329 3.955256 4.813369 33 H 4.129991 4.489636 3.627332 5.458383 5.741182 34 H 2.885649 4.120918 4.780960 4.156787 5.109402 35 H 4.551898 3.852916 4.097884 5.573247 5.002600 36 H 3.361470 3.016061 5.347724 4.144465 3.856211 37 H 4.532271 4.639140 4.297087 5.493846 5.581731 38 H 4.018287 2.897633 4.945043 5.073152 4.216856 39 H 3.347142 1.082491 6.631354 3.863881 2.145305 40 H 2.150119 3.863748 8.637176 1.082366 3.407048 41 H 3.833835 2.163779 8.934054 3.395327 1.083100 42 H 3.711070 4.810477 7.082738 4.396796 5.373104 43 H 7.574997 8.343799 2.209195 8.910954 9.590539 44 H 5.775749 4.881625 7.971046 6.339213 5.513368 45 H 9.244674 9.555649 2.738130 10.608535 10.890623 46 H 7.344176 6.628516 2.670668 8.604231 7.990005 47 H 11.246497 11.188682 4.651205 12.611132 12.563066 48 H 9.763965 8.836355 4.628265 10.997773 10.167141 21 22 23 24 25 21 C 0.000000 22 C 6.880871 0.000000 23 C 5.064767 8.843788 0.000000 24 C 7.802367 2.535992 9.801304 0.000000 25 C 2.091251 7.685072 5.607188 7.945000 0.000000 26 C 8.860833 3.022856 11.099306 1.399540 9.080899 27 C 7.936879 3.768114 9.760559 1.398756 7.720742 28 C 9.888829 4.404176 12.203765 2.419884 9.896012 29 C 9.067303 4.948842 10.994797 2.420110 8.659518 30 C 9.985115 5.207664 12.159769 2.794542 9.706935 31 C 11.210715 6.617582 13.435053 4.228140 10.781548 32 H 4.949330 4.215002 4.827122 5.691298 6.038668 33 H 3.193501 3.840118 6.118094 4.646383 3.874324 34 H 2.645575 4.612650 5.095267 6.041816 4.138875 35 H 6.409977 4.863151 5.732602 4.903155 6.530398 36 H 6.161566 5.777407 4.325808 6.400526 6.584979 37 H 7.010145 4.625232 5.933975 5.362590 7.595332 38 H 3.695425 5.686325 5.117750 5.629183 3.157136 39 H 4.696112 7.296684 3.367186 7.442479 4.277545 40 H 5.036485 8.496857 2.160049 9.970527 6.306253 41 H 5.777082 9.441129 2.140363 9.854984 5.525626 42 H 1.080579 6.939715 5.169997 8.183525 3.150172 43 H 7.619124 1.079313 9.814894 2.940431 8.493797 44 H 3.135821 8.508931 6.193675 8.515261 1.080719 45 H 9.031167 2.725889 11.340423 2.160181 9.479222 46 H 7.315927 4.032309 8.856796 2.142823 6.987175 47 H 10.751109 5.063623 13.193135 3.402070 10.820769 48 H 9.376514 5.889393 11.147963 3.402579 8.736974 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520612 8.388541 33 H 5.737227 4.932190 6.831429 6.168648 7.020026 34 H 7.075915 6.484053 8.289722 7.789274 8.607742 35 H 6.228315 4.705057 7.171087 5.889975 7.028764 36 H 7.682934 6.378091 8.743787 7.617238 8.718031 37 H 6.505412 5.570958 7.606647 6.820886 7.747023 38 H 6.959867 5.265389 7.809280 6.338733 7.541565 39 H 8.828297 7.042236 9.714175 8.117317 9.400670 40 H 11.134258 10.228530 12.370579 11.558886 12.568301 41 H 11.231729 9.510597 12.167550 10.591824 11.879286 42 H 9.171278 8.481591 10.279505 9.667418 10.508164 43 H 2.911879 4.308462 4.245222 5.306974 5.283364 44 H 9.651449 8.140566 10.355467 8.957857 10.039905 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339512 3.261683 0.000000 34 H 9.971832 2.607920 1.776995 0.000000 35 H 8.275517 3.056800 4.260249 4.741856 0.000000 36 H 10.002434 2.497679 4.720030 4.531782 1.773557 37 H 9.062082 2.474146 4.856489 4.875068 1.772128 38 H 8.709895 4.038313 2.607908 3.470406 3.481986 39 H 10.552856 4.316420 4.532600 4.583822 3.554021 40 H 13.930741 4.477547 6.132900 4.634450 6.440753 41 H 13.029234 5.793659 6.596468 6.109992 5.567798 42 H 11.780107 4.913387 3.572576 2.544424 6.844839 43 H 6.622370 5.148461 4.681876 5.396944 5.917529 44 H 11.017045 6.969707 4.771450 5.191000 7.127660 45 H 4.579729 6.834846 5.941216 7.096650 6.686530 46 H 4.594104 5.578120 4.441555 5.976167 3.856658 47 H 2.673828 8.949027 7.719957 9.129501 8.186912 48 H 2.673286 8.049715 6.655175 8.309876 6.110479 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983803 4.816390 0.000000 39 H 3.172099 4.713897 2.411614 0.000000 40 H 4.945631 6.135924 6.050700 4.946158 0.000000 41 H 4.526596 6.290901 4.766487 2.496797 4.293170 42 H 6.431089 7.187101 4.525688 5.368881 4.686286 43 H 6.811410 5.584020 6.681897 8.357006 9.336772 44 H 7.267924 8.342358 3.680392 4.659988 7.120900 45 H 7.986531 6.708159 7.486726 9.330528 11.168746 46 H 5.554949 4.968849 4.350254 6.025472 9.475624 47 H 9.725705 8.515251 8.840236 10.770707 13.271316 48 H 7.866925 7.239254 6.419535 8.091023 11.901749 41 42 43 44 45 41 H 0.000000 42 H 6.245802 0.000000 43 H 10.485725 7.604740 0.000000 44 H 5.789345 4.165970 9.320097 0.000000 45 H 11.665525 9.218113 2.251064 10.132411 0.000000 46 H 8.494183 7.927844 4.779870 7.380632 4.288990 47 H 13.217106 11.093216 4.694036 11.288052 2.451716 48 H 10.537380 10.067930 6.327537 8.914920 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745637 0.0626620 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713174135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2313 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3498 3071. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000700 -0.000003515 -0.000002568 2 9 0.000000499 -0.000002533 -0.000000481 3 9 -0.000000260 0.000001689 0.000000527 4 8 -0.000000406 0.000001629 0.000000698 5 7 0.000000081 -0.000001163 0.000003530 6 7 0.000000243 -0.000000280 -0.000001736 7 7 -0.000000101 0.000000539 0.000004231 8 7 0.000000090 -0.000001119 0.000006202 9 7 -0.000000389 0.000002549 -0.000000872 10 6 0.000000067 0.000000184 0.000000254 11 6 0.000000104 -0.000000401 -0.000001756 12 6 0.000000266 -0.000001411 0.000001602 13 6 -0.000000073 0.000000574 0.000000174 14 6 -0.000000127 0.000001164 -0.000003227 15 6 0.000000224 -0.000001266 -0.000001783 16 6 0.000000026 -0.000000869 0.000000127 17 6 -0.000000509 0.000002308 0.000000655 18 6 0.000000149 -0.000001414 -0.000002062 19 6 0.000000180 -0.000000462 0.000000076 20 6 -0.000000574 0.000002690 0.000000827 21 6 0.000000281 -0.000001957 0.000004671 22 6 0.000000730 -0.000003216 -0.000002250 23 6 -0.000000341 0.000001322 0.000000248 24 6 0.000000201 -0.000000569 -0.000001707 25 6 -0.000000277 0.000000344 0.000006108 26 6 0.000000399 -0.000001600 -0.000002083 27 6 -0.000000237 0.000001248 -0.000001143 28 6 0.000000200 -0.000000790 -0.000001839 29 6 -0.000000315 0.000002025 -0.000000825 30 6 -0.000000119 0.000001079 -0.000001359 31 6 -0.000000518 0.000001768 -0.000000926 32 1 0.000000339 -0.000001465 -0.000002249 33 1 0.000000271 -0.000001627 0.000001647 34 1 0.000000508 -0.000002776 0.000001153 35 1 -0.000000382 0.000002316 -0.000002752 36 1 -0.000000252 0.000001797 -0.000003109 37 1 -0.000000065 0.000000798 -0.000004566 38 1 -0.000000380 0.000001827 0.000002114 39 1 -0.000000640 0.000003376 0.000000990 40 1 0.000000286 -0.000001562 -0.000000293 41 1 -0.000000830 0.000004077 0.000001093 42 1 0.000000514 -0.000003310 0.000004236 43 1 0.000000913 -0.000004323 -0.000002612 44 1 -0.000000419 0.000001450 0.000007020 45 1 0.000000625 -0.000002968 -0.000002612 46 1 -0.000000372 0.000001976 -0.000000784 47 1 0.000000352 -0.000001554 -0.000002195 48 1 -0.000000661 0.000003422 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007020 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000036 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= -8.14D-11 DEPred=-7.42D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00245 0.00341 0.00366 0.00564 Eigenvalues --- 0.00704 0.01024 0.01337 0.01539 0.01603 Eigenvalues --- 0.01845 0.01863 0.02005 0.02116 0.02125 Eigenvalues --- 0.02173 0.02180 0.02200 0.02213 0.02222 Eigenvalues --- 0.02229 0.02237 0.02258 0.02264 0.02271 Eigenvalues --- 0.02289 0.02305 0.02314 0.02338 0.02515 Eigenvalues --- 0.02532 0.02863 0.03045 0.03902 0.04654 Eigenvalues --- 0.04952 0.04999 0.05517 0.05590 0.05685 Eigenvalues --- 0.05755 0.05906 0.06712 0.06804 0.07240 Eigenvalues --- 0.07840 0.08304 0.08458 0.09419 0.12621 Eigenvalues --- 0.14934 0.15133 0.15755 0.15978 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16058 0.16088 0.16119 0.16651 0.17417 Eigenvalues --- 0.18407 0.19087 0.20634 0.21982 0.22382 Eigenvalues --- 0.22780 0.23117 0.23642 0.24029 0.24225 Eigenvalues --- 0.24268 0.24748 0.24836 0.24916 0.25013 Eigenvalues --- 0.25109 0.25798 0.26145 0.26786 0.27601 Eigenvalues --- 0.28551 0.29001 0.29571 0.30657 0.31993 Eigenvalues --- 0.32510 0.32640 0.34188 0.34573 0.34704 Eigenvalues --- 0.34793 0.34839 0.35000 0.35198 0.35317 Eigenvalues --- 0.35516 0.35549 0.35565 0.35632 0.35711 Eigenvalues --- 0.35766 0.35791 0.35862 0.36057 0.36214 Eigenvalues --- 0.36606 0.40810 0.42397 0.42711 0.42854 Eigenvalues --- 0.43428 0.44628 0.45864 0.46241 0.46764 Eigenvalues --- 0.47141 0.47422 0.47745 0.47985 0.48151 Eigenvalues --- 0.48832 0.49847 0.50180 0.51357 0.52551 Eigenvalues --- 0.53114 0.54955 0.55870 0.56624 0.61543 Eigenvalues --- 0.64014 0.66950 1.30254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.70885281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82171 0.17829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63039 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 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-3.13982 D115 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 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=-5.768124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737037 2.564741 2 9 0 -3.544782 -1.107375 1.738450 3 9 0 -7.011332 -1.099640 -1.401443 4 8 0 -0.866041 0.263508 -1.274676 5 7 0 -2.120280 2.042331 0.700351 6 7 0 1.542529 -1.025591 0.240070 7 7 0 -1.828670 2.733639 -0.426300 8 7 0 -3.467629 3.764065 0.718067 9 7 0 8.636049 0.981098 -1.648141 10 6 0 -1.556169 -0.220548 -0.145392 11 6 0 -0.890699 -1.571296 0.260467 12 6 0 -1.423971 0.804108 1.004503 13 6 0 -3.034902 -0.459605 -0.480262 14 6 0 -0.808293 -2.532542 -0.929251 15 6 0 0.475835 -1.395598 0.874110 16 6 0 -3.959173 -0.888799 0.467908 17 6 0 -3.520961 -0.258229 -1.770972 18 6 0 2.648816 -0.981789 1.064798 19 6 0 -5.295034 -1.111733 0.193870 20 6 0 -4.854962 -0.468473 -2.098811 21 6 0 -3.099406 2.671291 1.364280 22 6 0 2.405624 -1.334641 2.360996 23 6 0 -5.718567 -0.891589 -1.105092 24 6 0 3.945444 -0.568350 0.497395 25 6 0 -2.664461 3.753310 -0.371631 26 6 0 5.125022 -0.624041 1.248532 27 6 0 4.006346 -0.107702 -0.821928 28 6 0 6.332204 -0.226180 0.702670 29 6 0 5.208933 0.291788 -1.378955 30 6 0 6.379059 0.234961 -0.616910 31 6 0 7.627773 0.647595 -1.187567 32 1 0 -1.534382 -2.011840 1.025332 33 1 0 -0.367370 1.031250 1.152885 34 1 0 -1.840881 0.414376 1.931308 35 1 0 -0.152126 -2.126590 -1.698677 36 1 0 -1.796692 -2.698724 -1.361672 37 1 0 -0.410311 -3.496095 -0.604037 38 1 0 -1.061909 1.216717 -1.353987 39 1 0 -2.822816 0.065069 -2.532456 40 1 0 -5.975418 -1.444189 0.967218 41 1 0 -5.224014 -0.310126 -3.104710 42 1 0 -3.501666 2.306728 2.298588 43 1 0 3.091893 -1.375239 3.193043 44 1 0 -2.689610 4.510794 -1.142045 45 1 0 5.107733 -0.987247 2.269398 46 1 0 3.094613 -0.066114 -1.404061 47 1 0 7.240178 -0.273761 1.292399 48 1 0 5.246066 0.648875 -2.401620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621139 4.258392 6.295939 0.000000 5 N 5.098836 3.609363 6.181578 2.939057 0.000000 6 N 2.557018 5.304014 8.710258 3.123690 4.800018 7 N 5.965136 4.731233 6.519579 2.783512 1.353620 8 N 7.173619 4.977757 6.380108 4.795121 2.186329 9 N 9.344852 12.814185 15.787047 9.536462 11.060752 10 C 3.868206 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690251 2.947929 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913772 14 C 3.907571 4.078737 6.383876 2.817898 5.030544 15 C 1.746420 4.122562 7.830926 3.028291 4.311538 16 C 5.224232 1.354168 3.585332 3.732543 3.468008 17 C 6.263103 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231391 9.970692 4.402059 5.658833 19 C 6.523386 2.334337 2.343256 4.864555 4.503743 20 C 7.400923 4.104795 2.352578 4.138416 4.649509 21 C 5.974317 3.823177 6.096910 4.213007 1.339807 22 C 1.715954 5.987198 10.143482 5.145482 5.886041 23 C 7.484981 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611455 11.132781 5.194479 6.606803 25 C 7.101042 5.371561 6.595978 4.028464 2.091107 26 C 4.702330 8.697076 12.431398 6.561033 7.739796 27 C 4.972724 8.035820 11.077410 4.907436 6.668996 28 C 6.075434 9.970165 13.536623 7.480937 8.751607 29 C 6.288949 9.396988 12.299246 6.075934 7.816986 30 C 6.760022 10.287478 13.479586 7.274953 8.788659 31 C 8.189623 11.681930 14.744558 8.502940 10.026667 32 H 2.768345 2.316960 6.059566 3.303623 4.109159 33 H 3.302316 3.874603 7.430176 2.594446 2.073587 34 H 3.426737 2.292640 6.335064 3.354312 2.059989 35 H 4.375195 4.935864 6.942023 2.530222 5.197006 36 H 4.777787 3.898585 5.454459 3.106204 5.180179 37 H 3.805493 4.584554 7.067697 3.846045 5.941345 38 H 5.231074 4.596654 6.384622 0.976351 2.453995 39 H 6.480284 4.487371 4.492150 2.334600 3.854110 40 H 6.918757 2.572204 2.608139 5.835071 5.204722 41 H 8.358690 5.187642 2.592095 4.761304 5.444788 42 H 5.873637 3.460017 6.132808 4.887687 2.128966 43 H 2.451548 6.799489 11.102271 6.189608 6.712677 44 H 8.037826 6.371217 7.086716 4.624114 3.132391 45 H 4.431611 8.669622 12.663311 7.057678 7.992772 46 H 4.903116 7.418973 10.158657 3.976452 6.005764 47 H 6.773650 10.826321 14.527367 8.519936 9.660899 48 H 7.111389 9.874391 12.421814 6.227067 8.113384 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947732 2.248898 0.000000 9 N 7.609872 10.680573 12.642898 0.000000 10 C 3.224687 2.979997 4.502931 10.372246 0.000000 11 C 2.493755 4.459137 5.942731 10.045717 1.559517 12 C 3.568232 2.435994 3.608314 10.405375 1.545851 13 C 4.668201 3.413900 4.411648 11.817388 1.534907 14 C 3.027305 5.387651 7.030860 10.102379 2.553247 15 C 1.294894 4.904325 6.495952 8.865637 2.559134 16 C 5.508117 4.296592 4.685439 12.907896 2.568488 17 C 5.502006 3.690970 4.730435 12.220634 2.550360 18 C 1.380567 6.006302 7.749469 6.860023 4.441390 19 C 6.838262 5.214132 5.233317 14.207322 3.858552 20 C 6.834372 4.712669 5.270092 13.576145 3.841790 21 C 6.039731 2.196551 1.321868 12.233247 3.608798 22 C 2.310578 6.499936 7.949285 7.762346 4.818608 23 C 7.385861 5.360441 5.483224 14.486437 4.323989 24 C 2.459530 6.715411 8.589073 5.385711 5.549945 25 C 6.396158 1.319570 1.353749 11.705390 4.131711 26 C 3.743327 7.901450 9.662843 4.826437 6.836969 27 C 2.835621 6.502088 8.557013 4.827242 5.604641 28 C 4.877913 8.754140 10.581069 3.505928 7.933830 29 C 4.218915 7.509863 9.577940 3.506099 6.895706 30 C 5.071038 8.581756 10.544858 2.591169 7.962264 31 C 6.470540 9.713672 11.681258 1.157571 9.283565 32 H 3.325162 4.971258 6.098602 10.933562 2.140046 33 H 2.951532 2.743601 4.155593 9.429200 2.160037 34 H 4.047377 3.307180 3.916463 11.086013 2.190177 35 H 2.800499 5.296373 7.178652 9.321604 2.831436 36 H 4.063908 5.512396 6.991781 11.066401 2.771019 37 H 3.260290 6.391628 7.987808 10.147513 3.500365 38 H 3.788411 1.936382 4.070612 9.705278 1.941835 39 H 5.285137 3.541960 4.966313 11.529384 2.717360 40 H 7.564621 6.049103 5.785931 15.040514 4.718577 41 H 7.581923 5.288359 5.856411 13.996078 4.713669 42 H 6.386373 3.225862 2.150125 12.831917 4.018100 43 H 3.353033 7.361689 8.692830 7.728327 5.838060 44 H 7.104422 2.100426 2.150102 11.873729 4.966246 45 H 4.102477 8.320184 9.925645 5.627655 7.129279 46 H 2.456161 5.747465 7.889026 5.644797 4.820567 47 H 5.842589 9.707852 11.458230 3.488538 8.913236 48 H 4.847530 7.635445 9.765518 3.488565 7.219200 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818637 4.482314 17 C 3.573397 3.637195 1.393821 3.638620 4.925895 18 C 3.677313 4.447545 5.913082 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838485 5.817751 20 C 4.743184 4.798095 2.435651 4.690819 6.173752 21 C 4.908802 2.534343 3.634420 6.131016 5.437114 22 C 3.915862 4.591309 6.199820 4.752889 2.436930 23 C 5.063108 5.076351 2.789100 5.180197 6.522414 24 C 4.944727 5.565197 7.049318 5.337733 3.586704 25 C 5.647761 3.482865 4.230565 6.577859 6.158294 26 C 6.169479 6.707344 8.342670 6.602223 4.727624 27 C 5.224436 5.801343 7.058310 5.391856 4.123072 28 C 7.360381 7.830124 9.444390 7.679138 5.974444 29 C 6.585157 7.066736 8.326648 6.662288 5.506886 30 C 7.541999 7.990005 9.440539 7.708090 6.303167 31 C 8.921023 9.314705 10.743315 9.019269 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584241 34 H 2.763593 1.088427 2.829346 4.234780 3.124236 35 H 2.166123 4.184945 3.545952 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781754 3.762082 39 H 3.769773 3.874664 2.128794 3.657342 4.961788 40 H 5.135174 5.076603 3.422168 5.610729 6.452108 41 H 5.629617 5.706792 3.420859 5.400958 7.035449 42 H 5.100015 2.872167 3.948731 6.410284 5.617550 43 H 4.949695 5.471041 7.202026 5.791728 3.495944 44 H 6.495763 4.466434 5.026137 7.293368 6.997885 45 H 6.352802 6.889997 8.610548 6.900627 4.854694 46 H 4.573723 5.193849 6.211216 4.641270 3.716933 47 H 8.298171 8.735683 10.428525 8.649607 6.869484 48 H 7.048103 7.491006 8.572910 6.996038 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770534 4.311566 6.817386 4.527904 4.993305 22 C 6.655313 7.304535 1.365202 8.002890 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911165 7.809537 1.474491 9.261416 9.175915 25 C 4.891859 4.334073 7.260538 5.559528 5.060128 26 C 9.121517 9.165383 2.508653 10.484642 10.527535 27 C 8.106989 7.588391 2.483274 9.410397 8.960098 28 C 10.315358 10.158975 3.777490 11.672006 11.535150 29 C 9.426497 8.755983 3.761400 10.713401 10.118210 30 C 10.455559 9.979253 4.268880 11.779448 11.353153 31 C 11.805017 11.200676 5.702461 13.114974 12.565614 32 H 2.729754 3.852398 4.308330 3.955253 4.813367 33 H 4.129991 4.489635 3.627322 5.458384 5.741182 34 H 2.885648 4.120915 4.780952 4.156786 5.109399 35 H 4.551903 3.852927 4.097883 5.573254 5.002612 36 H 3.361476 3.016064 5.347725 4.144472 3.856217 37 H 4.532271 4.639144 4.297092 5.493847 5.581735 38 H 4.018288 2.897633 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711077 4.810478 7.082727 4.396804 5.373106 43 H 7.574993 8.343800 2.209195 8.910949 9.590539 44 H 5.775755 4.881626 7.971037 6.339221 5.513370 45 H 9.244665 9.555648 2.738131 10.608528 10.890622 46 H 7.344180 6.628525 2.670667 8.604236 7.990013 47 H 11.246489 11.188681 4.651205 12.611126 12.563066 48 H 9.763967 8.836363 4.628265 10.997777 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064772 8.843786 0.000000 24 C 7.802351 2.535992 9.801305 0.000000 25 C 2.091251 7.685067 5.607193 7.944986 0.000000 26 C 8.860803 3.022856 11.099305 1.399540 9.080869 27 C 7.936877 3.768115 9.760563 1.398756 7.720741 28 C 9.888798 4.404176 12.203764 2.419884 9.895981 29 C 9.067297 4.948843 10.994801 2.420110 8.659513 30 C 9.985095 5.207664 12.159770 2.794542 9.706915 31 C 11.210694 6.617583 13.435055 4.228140 10.781526 32 H 4.949334 4.215002 4.827120 5.691298 6.038670 33 H 3.193500 3.840114 6.118094 4.646370 3.874324 34 H 2.645576 4.612646 5.095265 6.041806 4.138875 35 H 6.409979 4.863149 5.732612 4.903155 6.530399 36 H 6.161570 5.777407 4.325816 6.400528 6.584979 37 H 7.010147 4.625234 5.933978 5.362597 7.595332 38 H 3.695424 5.686327 5.117751 5.629180 3.157135 39 H 4.696110 7.296687 3.367186 7.442484 4.277542 40 H 5.036495 8.496851 2.160048 9.970523 6.306262 41 H 5.777082 9.441131 2.140363 9.854989 5.525626 42 H 1.080579 6.939708 5.170002 8.183509 3.150172 43 H 7.619119 1.079313 9.814892 2.940431 8.493793 44 H 3.135821 8.508926 6.193681 8.515246 1.080719 45 H 9.031128 2.725888 11.340419 2.160181 9.479183 46 H 7.315940 4.032310 8.856802 2.142823 6.987192 47 H 10.751070 5.063623 13.193133 3.402070 10.820729 48 H 9.376518 5.889394 11.147968 3.402579 8.736980 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143107 8.073157 7.520611 8.388541 33 H 5.737204 4.932189 6.831407 6.168644 7.020012 34 H 7.075896 6.484052 8.289703 7.789271 8.607731 35 H 6.228322 4.705049 7.171092 5.889969 7.028764 36 H 7.682942 6.378084 8.743794 7.617233 8.718032 37 H 6.505430 5.570954 7.606663 6.820883 7.747031 38 H 6.959857 5.265394 7.809269 6.338736 7.541560 39 H 8.828300 7.042244 9.714178 8.117324 9.400674 40 H 11.134251 10.228531 12.370573 11.558886 12.568298 41 H 11.231732 9.510605 12.167554 10.591832 11.879292 42 H 9.171247 8.481588 10.279473 9.667411 10.508144 43 H 2.911878 4.308464 4.245221 5.306976 5.283365 44 H 9.651418 8.140566 10.355434 8.957852 10.039884 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339498 3.261684 0.000000 34 H 9.971820 2.607922 1.776995 0.000000 35 H 8.275516 3.056800 4.260245 4.741856 0.000000 36 H 10.002435 2.497680 4.720028 4.531784 1.773557 37 H 9.062089 2.474145 4.856487 4.875068 1.772128 38 H 8.709889 4.038313 2.607908 3.470405 3.481985 39 H 10.552861 4.316419 4.532599 4.583820 3.554032 40 H 13.930738 4.477545 6.132900 4.634450 6.440760 41 H 13.029240 5.793658 6.596468 6.109989 5.567811 42 H 11.780086 4.913392 3.572575 2.544425 6.844842 43 H 6.622371 5.148461 4.681873 5.396940 5.917526 44 H 11.017022 6.969708 4.771449 5.191000 7.127660 45 H 4.579729 6.834850 5.941186 7.096625 6.686541 46 H 4.594104 5.578117 4.441566 5.976174 3.856640 47 H 2.673828 8.949030 7.719929 9.129478 8.186921 48 H 2.673286 8.049713 6.655177 8.309878 6.110468 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816389 0.000000 39 H 3.172100 4.713902 2.411613 0.000000 40 H 4.945638 6.135925 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431096 7.187104 4.525687 5.368879 4.686296 43 H 6.811410 5.584020 6.681900 8.357010 9.336765 44 H 7.267922 8.342358 3.680390 4.659985 7.120909 45 H 7.986545 6.708185 7.486712 9.330529 11.168737 46 H 5.554934 4.968832 4.350269 6.025483 9.475627 47 H 9.725716 8.515273 8.840222 10.770708 13.271308 48 H 7.866915 7.239246 6.419542 8.091032 11.901751 41 42 43 44 45 41 H 0.000000 42 H 6.245802 0.000000 43 H 10.485727 7.604732 0.000000 44 H 5.789346 4.165970 9.320094 0.000000 45 H 11.665527 9.218073 2.251059 10.132372 0.000000 46 H 8.494192 7.927855 4.779872 7.380649 4.288990 47 H 13.217109 11.093176 4.694035 11.288010 2.451716 48 H 10.537390 10.067932 6.327539 8.914926 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714710689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000733 -0.000003589 -0.000002519 2 9 0.000000492 -0.000002520 -0.000000473 3 9 -0.000000372 0.000001659 0.000000464 4 8 -0.000000363 0.000001714 0.000000685 5 7 0.000000078 -0.000001017 0.000003509 6 7 0.000000176 -0.000000387 -0.000001669 7 7 -0.000000187 0.000000538 0.000004390 8 7 0.000000103 -0.000001116 0.000006198 9 7 -0.000000602 0.000002461 -0.000000783 10 6 -0.000000018 0.000000112 0.000000257 11 6 0.000000147 -0.000000428 -0.000001818 12 6 0.000000257 -0.000001426 0.000001573 13 6 -0.000000145 0.000000539 0.000000259 14 6 -0.000000173 0.000001222 -0.000003157 15 6 0.000000258 -0.000001123 -0.000001851 16 6 0.000000177 -0.000000807 -0.000000013 17 6 -0.000000446 0.000002301 0.000000729 18 6 0.000000295 -0.000001453 -0.000001986 19 6 0.000000074 -0.000000459 -0.000000016 20 6 -0.000000573 0.000002683 0.000000775 21 6 0.000000291 -0.000002084 0.000004638 22 6 0.000000687 -0.000003107 -0.000002353 23 6 -0.000000193 0.000001328 0.000000433 24 6 0.000000180 -0.000000600 -0.000001704 25 6 -0.000000211 0.000000355 0.000005983 26 6 0.000000316 -0.000001604 -0.000002153 27 6 -0.000000247 0.000001252 -0.000001037 28 6 0.000000154 -0.000000905 -0.000001768 29 6 -0.000000509 0.000002081 -0.000000904 30 6 -0.000000260 0.000000982 -0.000001219 31 6 0.000000025 0.000001985 -0.000001171 32 1 0.000000357 -0.000001521 -0.000002229 33 1 0.000000274 -0.000001616 0.000001650 34 1 0.000000484 -0.000002760 0.000001192 35 1 -0.000000389 0.000002307 -0.000002757 36 1 -0.000000287 0.000001787 -0.000003122 37 1 -0.000000047 0.000000785 -0.000004584 38 1 -0.000000365 0.000001827 0.000002066 39 1 -0.000000675 0.000003356 0.000000968 40 1 0.000000310 -0.000001553 -0.000000270 41 1 -0.000000811 0.000004072 0.000001088 42 1 0.000000518 -0.000003304 0.000004242 43 1 0.000000899 -0.000004317 -0.000002599 44 1 -0.000000453 0.000001456 0.000007052 45 1 0.000000654 -0.000003046 -0.000002616 46 1 -0.000000364 0.000002059 -0.000000781 47 1 0.000000397 -0.000001627 -0.000002205 48 1 -0.000000650 0.000003506 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007052 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000076 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= -6.82D-12 DEPred=-5.77D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00147 0.00306 0.00328 0.00397 0.00557 Eigenvalues --- 0.00681 0.01033 0.01311 0.01534 0.01645 Eigenvalues --- 0.01844 0.01855 0.02012 0.02114 0.02124 Eigenvalues --- 0.02173 0.02182 0.02193 0.02213 0.02223 Eigenvalues --- 0.02230 0.02237 0.02258 0.02265 0.02276 Eigenvalues --- 0.02291 0.02304 0.02314 0.02338 0.02514 Eigenvalues --- 0.02534 0.02846 0.03029 0.03894 0.04557 Eigenvalues --- 0.04949 0.04977 0.05414 0.05568 0.05628 Eigenvalues --- 0.05686 0.05928 0.06707 0.06805 0.07244 Eigenvalues --- 0.07783 0.08312 0.08445 0.09402 0.12336 Eigenvalues --- 0.14325 0.15095 0.15689 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16034 0.16088 0.16120 0.16649 0.17510 Eigenvalues --- 0.18175 0.19064 0.20752 0.21974 0.22345 Eigenvalues --- 0.22774 0.22925 0.23523 0.23785 0.24135 Eigenvalues --- 0.24222 0.24712 0.24835 0.24905 0.25005 Eigenvalues --- 0.25092 0.25794 0.26097 0.26792 0.27547 Eigenvalues --- 0.28514 0.28978 0.29560 0.30599 0.31990 Eigenvalues --- 0.32428 0.32510 0.34118 0.34572 0.34701 Eigenvalues --- 0.34787 0.34836 0.35002 0.35146 0.35392 Eigenvalues --- 0.35516 0.35538 0.35552 0.35633 0.35709 Eigenvalues --- 0.35755 0.35796 0.35830 0.36057 0.36201 Eigenvalues --- 0.36613 0.40701 0.42182 0.42543 0.42847 Eigenvalues --- 0.43404 0.44518 0.45847 0.46195 0.46769 Eigenvalues --- 0.47145 0.47166 0.47727 0.47938 0.48127 Eigenvalues --- 0.48818 0.49725 0.49965 0.51299 0.52345 Eigenvalues --- 0.53008 0.54868 0.55364 0.56576 0.61462 Eigenvalues --- 0.63951 0.66498 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.42403791D-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: 0.23074 0.76926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 -0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 -0.00000 0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 -0.00000 0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 0.00000 0.00000 -0.00000 -0.00000 3.13863 D88 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00296 D89 -3.03542 0.00000 0.00002 0.00000 0.00002 -3.03540 D90 0.10677 0.00000 0.00002 0.00000 0.00002 0.10679 D91 0.11097 0.00000 0.00002 0.00000 0.00002 0.11099 D92 -3.03002 0.00000 0.00002 0.00000 0.00002 -3.03000 D93 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 0.00000 -3.14015 D97 3.14096 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.422398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737031 2.564745 2 9 0 -3.544783 -1.107372 1.738451 3 9 0 -7.011330 -1.099644 -1.401446 4 8 0 -0.866039 0.263508 -1.274674 5 7 0 -2.120282 2.042332 0.700349 6 7 0 1.542530 -1.025590 0.240072 7 7 0 -1.828671 2.733639 -0.426302 8 7 0 -3.467635 3.764064 0.718059 9 7 0 8.636049 0.981096 -1.648143 10 6 0 -1.556168 -0.220547 -0.145390 11 6 0 -0.890699 -1.571294 0.260472 12 6 0 -1.423973 0.804111 1.004503 13 6 0 -3.034902 -0.459606 -0.480262 14 6 0 -0.808293 -2.532542 -0.929244 15 6 0 0.475836 -1.395595 0.874114 16 6 0 -3.959173 -0.888799 0.467909 17 6 0 -3.520958 -0.258232 -1.770973 18 6 0 2.648817 -0.981788 1.064800 19 6 0 -5.295033 -1.111734 0.193869 20 6 0 -4.854959 -0.468477 -2.098812 21 6 0 -3.099412 2.671291 1.364274 22 6 0 2.405625 -1.334636 2.360999 23 6 0 -5.718566 -0.891592 -1.105094 24 6 0 3.945445 -0.568350 0.497395 25 6 0 -2.664464 3.753309 -0.371636 26 6 0 5.125027 -0.624062 1.248524 27 6 0 4.006342 -0.107682 -0.821921 28 6 0 6.332208 -0.226202 0.702661 29 6 0 5.208929 0.291808 -1.378949 30 6 0 6.379060 0.234960 -0.616912 31 6 0 7.627774 0.647594 -1.187569 32 1 0 -1.534381 -2.011837 1.025338 33 1 0 -0.367373 1.031253 1.152886 34 1 0 -1.840884 0.414380 1.931308 35 1 0 -0.152127 -2.126592 -1.698672 36 1 0 -1.796692 -2.698726 -1.361665 37 1 0 -0.410310 -3.496095 -0.604029 38 1 0 -1.061907 1.216717 -1.353986 39 1 0 -2.822813 0.065065 -2.532457 40 1 0 -5.975418 -1.444189 0.967217 41 1 0 -5.224010 -0.310132 -3.104712 42 1 0 -3.501675 2.306729 2.298581 43 1 0 3.091895 -1.375230 3.193045 44 1 0 -2.689612 4.510793 -1.142052 45 1 0 5.107740 -0.987286 2.269383 46 1 0 3.094607 -0.066078 -1.404049 47 1 0 7.240186 -0.273800 1.292384 48 1 0 5.246059 0.648911 -2.401609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621137 4.258392 6.295939 0.000000 5 N 5.098836 3.609362 6.181578 2.939057 0.000000 6 N 2.557018 5.304016 8.710258 3.123690 4.800021 7 N 5.965136 4.731233 6.519580 2.783513 1.353620 8 N 7.173620 4.977755 6.380104 4.795120 2.186329 9 N 9.344852 12.814187 15.787045 9.536461 11.060755 10 C 3.868206 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690251 2.947928 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913771 14 C 3.907571 4.078736 6.383873 2.817899 5.030543 15 C 1.746420 4.122563 7.830927 3.028290 4.311539 16 C 5.224234 1.354168 3.585332 3.732543 3.468007 17 C 6.263104 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231393 9.970692 4.402058 5.658837 19 C 6.523389 2.334337 2.343256 4.864555 4.503743 20 C 7.400924 4.104795 2.352578 4.138416 4.649508 21 C 5.974319 3.823174 6.096906 4.213007 1.339807 22 C 1.715954 5.987201 10.143484 5.145480 5.886044 23 C 7.484982 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611458 11.132780 5.194478 6.606807 25 C 7.101042 5.371560 6.595977 4.028464 2.091107 26 C 4.702330 8.697081 12.431399 6.561035 7.739810 27 C 4.972724 8.035819 11.077407 4.907430 6.668988 28 C 6.075434 9.970170 13.536624 7.480939 8.751620 29 C 6.288948 9.396987 12.299243 6.075929 7.816979 30 C 6.760021 10.287480 13.479585 7.274952 8.788662 31 C 8.189623 11.681931 14.744556 8.502939 10.026671 32 H 2.768345 2.316960 6.059567 3.303624 4.109159 33 H 3.302315 3.874602 7.430175 2.594446 2.073587 34 H 3.426739 2.292639 6.335064 3.354312 2.059989 35 H 4.375196 4.935863 6.942019 2.530222 5.197006 36 H 4.777787 3.898583 5.454457 3.106206 5.180178 37 H 3.805493 4.584554 7.067695 3.846046 5.941345 38 H 5.231073 4.596655 6.384623 0.976351 2.453995 39 H 6.480284 4.487371 4.492150 2.334600 3.854110 40 H 6.918760 2.572204 2.608139 5.835071 5.204721 41 H 8.358691 5.187642 2.592095 4.761304 5.444787 42 H 5.873641 3.460013 6.132802 4.887686 2.128966 43 H 2.451548 6.799492 11.102273 6.189606 6.712679 44 H 8.037825 6.371216 7.086715 4.624114 3.132391 45 H 4.431610 8.669629 12.663313 7.057682 7.992795 46 H 4.903116 7.418969 10.158653 3.976441 6.005743 47 H 6.773650 10.826328 14.527369 8.519940 9.660918 48 H 7.111389 9.874388 12.421810 6.227059 8.113369 6 7 8 9 10 6 N 0.000000 7 N 5.093217 0.000000 8 N 6.947735 2.248898 0.000000 9 N 7.609872 10.680574 12.642903 0.000000 10 C 3.224687 2.979998 4.502930 10.372247 0.000000 11 C 2.493754 4.459137 5.942730 10.045717 1.559517 12 C 3.568235 2.435994 3.608314 10.405378 1.545851 13 C 4.668201 3.413901 4.411646 11.817388 1.534907 14 C 3.027305 5.387652 7.030858 10.102379 2.553246 15 C 1.294894 4.904325 6.495953 8.865637 2.559134 16 C 5.508117 4.296593 4.685437 12.907896 2.568487 17 C 5.502005 3.690972 4.730432 12.220632 2.550360 18 C 1.380567 6.006303 7.749473 6.860023 4.441390 19 C 6.838262 5.214133 5.233313 14.207322 3.858552 20 C 6.834371 4.712671 5.270089 13.576143 3.841790 21 C 6.039735 2.196551 1.321868 12.233253 3.608797 22 C 2.310579 6.499936 7.949288 7.762346 4.818609 23 C 7.385861 5.360442 5.483221 14.486436 4.323989 24 C 2.459530 6.715412 8.589078 5.385711 5.549945 25 C 6.396160 1.319570 1.353749 11.705392 4.131711 26 C 3.743325 7.901463 9.662861 4.826437 6.836972 27 C 2.835622 6.502076 8.557003 4.827242 5.604637 28 C 4.877912 8.754151 10.581087 3.505928 7.933833 29 C 4.218916 7.509853 9.577932 3.506099 6.895703 30 C 5.071038 8.581758 10.544863 2.591169 7.962265 31 C 6.470540 9.713673 11.681263 1.157571 9.283566 32 H 3.325162 4.971258 6.098600 10.933562 2.140047 33 H 2.951536 2.743601 4.155593 9.429204 2.160037 34 H 4.047380 3.307180 3.916463 11.086017 2.190177 35 H 2.800499 5.296374 7.178650 9.321605 2.831435 36 H 4.063908 5.512397 6.991778 11.066402 2.771019 37 H 3.260289 6.391629 7.987807 10.147513 3.500365 38 H 3.788411 1.936383 4.070612 9.705276 1.941835 39 H 5.285136 3.541962 4.966311 11.529381 2.717360 40 H 7.564622 6.049104 5.785927 15.040514 4.718576 41 H 7.581921 5.288361 5.856408 13.996074 4.713669 42 H 6.386377 3.225862 2.150125 12.831924 4.018098 43 H 3.353033 7.361688 8.692833 7.728326 5.838060 44 H 7.104423 2.100426 2.150102 11.873730 4.966246 45 H 4.102475 8.320205 9.925674 5.627656 7.129285 46 H 2.456163 5.747440 7.889002 5.644797 4.820559 47 H 5.842587 9.707869 11.458256 3.488538 8.913241 48 H 4.847531 7.635426 9.765499 3.488565 7.219195 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075132 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818635 4.482315 17 C 3.573397 3.637195 1.393821 3.638619 4.925895 18 C 3.677313 4.447548 5.913083 4.281666 2.220235 19 C 4.428746 4.394621 2.447022 4.838483 5.817752 20 C 4.743184 4.798095 2.435651 4.690817 6.173752 21 C 4.908801 2.534343 3.634417 6.131015 5.437115 22 C 3.915862 4.591311 6.199821 4.752889 2.436930 23 C 5.063108 5.076350 2.789100 5.180195 6.522415 24 C 4.944726 5.565201 7.049318 5.337732 3.586703 25 C 5.647761 3.482865 4.230564 6.577859 6.158294 26 C 6.169477 6.707356 8.342672 6.602216 4.727623 27 C 5.224437 5.801337 7.058307 5.391862 4.123073 28 C 7.360380 7.830134 9.444392 7.679133 5.974444 29 C 6.585159 7.066731 8.326645 6.662294 5.506886 30 C 7.541999 7.990009 9.440538 7.708091 6.303167 31 C 8.921023 9.314708 10.743315 9.019269 7.718508 32 H 1.092440 2.818188 2.632075 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150942 2.584242 34 H 2.763593 1.088427 2.829346 4.234779 3.124238 35 H 2.166123 4.184945 3.545949 1.089664 2.747348 36 H 2.173305 4.243529 2.706233 1.091575 3.444015 37 H 2.164022 4.701772 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781755 3.762081 39 H 3.769773 3.874665 2.128794 3.657341 4.961787 40 H 5.135174 5.076602 3.422168 5.610727 6.452109 41 H 5.629617 5.706792 3.420859 5.400956 7.035448 42 H 5.100014 2.872167 3.948728 6.410281 5.617553 43 H 4.949695 5.471042 7.202027 5.791728 3.495944 44 H 6.495763 4.466434 5.026137 7.293368 6.997885 45 H 6.352800 6.890015 8.610553 6.900615 4.854692 46 H 4.573725 5.193834 6.211209 4.641284 3.716934 47 H 8.298169 8.735697 10.428529 8.649599 6.869483 48 H 7.048105 7.490996 8.572905 6.996048 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828709 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770530 4.311564 6.817390 4.527900 4.993302 22 C 6.655315 7.304535 1.365202 8.002892 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911166 7.809536 1.474491 9.261417 9.175914 25 C 4.891858 4.334073 7.260540 5.559527 5.060127 26 C 9.121520 9.165384 2.508652 10.484645 10.527535 27 C 8.106987 7.588387 2.483274 9.410395 8.960094 28 C 10.315361 10.158976 3.777489 11.672009 11.535150 29 C 9.426495 8.755979 3.761400 10.713399 10.118206 30 C 10.455559 9.979251 4.268880 11.779448 11.353151 31 C 11.805017 11.200674 5.702461 13.114974 12.565612 32 H 2.729755 3.852399 4.308329 3.955254 4.813369 33 H 4.129991 4.489636 3.627326 5.458383 5.741182 34 H 2.885647 4.120915 4.780956 4.156786 5.109399 35 H 4.551901 3.852924 4.097883 5.573251 5.002608 36 H 3.361473 3.016064 5.347725 4.144469 3.856215 37 H 4.532270 4.639143 4.297091 5.493846 5.581734 38 H 4.018289 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637174 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711073 4.810475 7.082733 4.396799 5.373101 43 H 7.574995 8.343800 2.209195 8.910952 9.590540 44 H 5.775755 4.881626 7.971038 6.339220 5.513370 45 H 9.244670 9.555650 2.738130 10.608532 10.890624 46 H 7.344175 6.628519 2.670668 8.604231 7.990008 47 H 11.246493 11.188683 4.651205 12.611129 12.563067 48 H 9.763963 8.836357 4.628265 10.997773 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880869 0.000000 23 C 5.064768 8.843787 0.000000 24 C 7.802357 2.535992 9.801304 0.000000 25 C 2.091251 7.685069 5.607192 7.944989 0.000000 26 C 8.860821 3.022856 11.099306 1.399540 9.080885 27 C 7.936869 3.768114 9.760560 1.398756 7.720729 28 C 9.888815 4.404176 12.203765 2.419884 9.895996 29 C 9.067290 4.948842 10.994798 2.420110 8.659502 30 C 9.985101 5.207664 12.159769 2.794542 9.706918 31 C 11.210699 6.617582 13.435054 4.228140 10.781529 32 H 4.949332 4.215002 4.827121 5.691298 6.038670 33 H 3.193501 3.840115 6.118094 4.646375 3.874324 34 H 2.645576 4.612649 5.095264 6.041810 4.138875 35 H 6.409978 4.863149 5.732608 4.903155 6.530398 36 H 6.161567 5.777407 4.325813 6.400527 6.584979 37 H 7.010146 4.625234 5.933977 5.362595 7.595332 38 H 3.695424 5.686325 5.117752 5.629178 3.157135 39 H 4.696108 7.296686 3.367186 7.442482 4.277541 40 H 5.036491 8.496853 2.160049 9.970524 6.306261 41 H 5.777079 9.441131 2.140363 9.854987 5.525626 42 H 1.080579 6.939714 5.169997 8.183516 3.150172 43 H 7.619122 1.079313 9.814893 2.940431 8.493794 44 H 3.135821 8.508927 6.193681 8.515248 1.080719 45 H 9.031156 2.725889 11.340422 2.160181 9.479208 46 H 7.315919 4.032309 8.856797 2.142823 6.987166 47 H 10.751094 5.063623 13.193135 3.402070 10.820751 48 H 9.376502 5.889393 11.147964 3.402579 8.736959 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143108 8.073155 7.520612 8.388541 33 H 5.737218 4.932182 6.831419 6.168640 7.020016 34 H 7.075908 6.484048 8.289714 7.789268 8.607735 35 H 6.228316 4.705057 7.171087 5.889975 7.028765 36 H 7.682936 6.378091 8.743789 7.617239 8.718032 37 H 6.505419 5.570963 7.606655 6.820891 7.747030 38 H 6.959862 5.265385 7.809273 6.338727 7.541559 39 H 8.828299 7.042239 9.714177 8.117319 9.400672 40 H 11.134254 10.228529 12.370576 11.558884 12.568298 41 H 11.231732 9.510601 12.167552 10.591828 11.879289 42 H 9.171267 8.481582 10.279492 9.667407 10.508151 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651433 8.140552 10.355449 8.957840 10.039886 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339502 3.261683 0.000000 34 H 9.971824 2.607921 1.776995 0.000000 35 H 8.275517 3.056800 4.260247 4.741856 0.000000 36 H 10.002436 2.497680 4.720029 4.531783 1.773557 37 H 9.062089 2.474145 4.856488 4.875068 1.772128 38 H 8.709888 4.038313 2.607908 3.470405 3.481985 39 H 10.552858 4.316420 4.532599 4.583820 3.554029 40 H 13.930739 4.477546 6.132900 4.634449 6.440757 41 H 13.029238 5.793659 6.596468 6.109989 5.567807 42 H 11.780093 4.913390 3.572576 2.544425 6.844840 43 H 6.622370 5.148461 4.681874 5.396943 5.917527 44 H 11.017024 6.969708 4.771449 5.191000 7.127660 45 H 4.579729 6.834846 5.941206 7.096643 6.686530 46 H 4.594104 5.578120 4.441549 5.976162 3.856657 47 H 2.673828 8.949028 7.719946 9.129493 8.186913 48 H 2.673286 8.049715 6.655167 8.309870 6.110479 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983800 4.816389 0.000000 39 H 3.172100 4.713901 2.411614 0.000000 40 H 4.945635 6.135924 6.050702 4.946158 0.000000 41 H 4.526600 6.290905 4.766489 2.496798 4.293170 42 H 6.431092 7.187103 4.525687 5.368877 4.686291 43 H 6.811410 5.584020 6.681897 8.357008 9.336768 44 H 7.267922 8.342358 3.680391 4.659985 7.120909 45 H 7.986534 6.708166 7.486721 9.330530 11.168742 46 H 5.554947 4.968852 4.350250 6.025476 9.475623 47 H 9.725708 8.515260 8.840229 10.770709 13.271312 48 H 7.866925 7.239259 6.419529 8.091026 11.901748 41 42 43 44 45 41 H 0.000000 42 H 6.245797 0.000000 43 H 10.485727 7.604738 0.000000 44 H 5.789346 4.165970 9.320094 0.000000 45 H 11.665527 9.218103 2.251063 10.132397 0.000000 46 H 8.494187 7.927838 4.779870 7.380621 4.288990 47 H 13.217109 11.093202 4.694036 11.288033 2.451716 48 H 10.537385 10.067919 6.327537 8.914902 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714656930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3288 2896. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000749 -0.000003558 -0.000002509 2 9 0.000000492 -0.000002535 -0.000000488 3 9 -0.000000317 0.000001675 0.000000490 4 8 -0.000000385 0.000001702 0.000000729 5 7 0.000000139 -0.000001097 0.000003480 6 7 0.000000155 -0.000000271 -0.000001696 7 7 -0.000000219 0.000000492 0.000004326 8 7 0.000000113 -0.000001079 0.000006221 9 7 -0.000000471 0.000002526 -0.000000829 10 6 -0.000000005 0.000000137 0.000000203 11 6 0.000000135 -0.000000431 -0.000001795 12 6 0.000000239 -0.000001437 0.000001598 13 6 -0.000000116 0.000000546 0.000000256 14 6 -0.000000155 0.000001211 -0.000003161 15 6 0.000000255 -0.000001226 -0.000001867 16 6 0.000000108 -0.000000826 0.000000005 17 6 -0.000000440 0.000002298 0.000000734 18 6 0.000000248 -0.000001434 -0.000001992 19 6 0.000000161 -0.000000458 0.000000048 20 6 -0.000000564 0.000002696 0.000000790 21 6 0.000000267 -0.000002003 0.000004640 22 6 0.000000694 -0.000003187 -0.000002333 23 6 -0.000000293 0.000001325 0.000000345 24 6 0.000000174 -0.000000587 -0.000001711 25 6 -0.000000234 0.000000382 0.000006036 26 6 0.000000356 -0.000001582 -0.000002101 27 6 -0.000000221 0.000001219 -0.000001088 28 6 0.000000194 -0.000000801 -0.000001841 29 6 -0.000000384 0.000002036 -0.000000880 30 6 -0.000000188 0.000001027 -0.000001271 31 6 -0.000000302 0.000001847 -0.000001036 32 1 0.000000343 -0.000001494 -0.000002245 33 1 0.000000279 -0.000001619 0.000001645 34 1 0.000000503 -0.000002761 0.000001186 35 1 -0.000000381 0.000002309 -0.000002764 36 1 -0.000000276 0.000001789 -0.000003117 37 1 -0.000000050 0.000000793 -0.000004579 38 1 -0.000000386 0.000001798 0.000002086 39 1 -0.000000669 0.000003360 0.000000967 40 1 0.000000292 -0.000001553 -0.000000281 41 1 -0.000000816 0.000004079 0.000001091 42 1 0.000000544 -0.000003311 0.000004238 43 1 0.000000897 -0.000004330 -0.000002601 44 1 -0.000000439 0.000001446 0.000007053 45 1 0.000000639 -0.000002988 -0.000002611 46 1 -0.000000371 0.000001996 -0.000000793 47 1 0.000000361 -0.000001568 -0.000002194 48 1 -0.000000654 0.000003444 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007053 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000015 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= 2.27D-11 DEPred=-2.42D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00156 0.00261 0.00339 0.00361 0.00549 Eigenvalues --- 0.00709 0.01024 0.01332 0.01540 0.01596 Eigenvalues --- 0.01846 0.01869 0.02008 0.02116 0.02127 Eigenvalues --- 0.02173 0.02180 0.02199 0.02214 0.02222 Eigenvalues --- 0.02231 0.02238 0.02259 0.02262 0.02271 Eigenvalues --- 0.02289 0.02305 0.02314 0.02338 0.02515 Eigenvalues --- 0.02532 0.02858 0.03046 0.03905 0.04618 Eigenvalues --- 0.04958 0.04989 0.05358 0.05549 0.05604 Eigenvalues --- 0.05690 0.05888 0.06707 0.06810 0.07215 Eigenvalues --- 0.07823 0.08334 0.08460 0.09408 0.12612 Eigenvalues --- 0.14875 0.15127 0.15711 0.15979 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16012 Eigenvalues --- 0.16042 0.16087 0.16119 0.16646 0.17396 Eigenvalues --- 0.18442 0.19111 0.20608 0.21981 0.22377 Eigenvalues --- 0.22780 0.23162 0.23591 0.24037 0.24196 Eigenvalues --- 0.24334 0.24742 0.24837 0.24917 0.25013 Eigenvalues --- 0.25098 0.25797 0.26149 0.26757 0.27600 Eigenvalues --- 0.28607 0.29041 0.29579 0.30661 0.32005 Eigenvalues --- 0.32512 0.32645 0.34175 0.34573 0.34701 Eigenvalues --- 0.34794 0.34841 0.34998 0.35185 0.35416 Eigenvalues --- 0.35516 0.35552 0.35563 0.35634 0.35711 Eigenvalues --- 0.35774 0.35794 0.35844 0.36059 0.36212 Eigenvalues --- 0.36644 0.40736 0.42397 0.42759 0.42850 Eigenvalues --- 0.43420 0.44553 0.45869 0.46351 0.46808 Eigenvalues --- 0.47156 0.47308 0.47731 0.47994 0.48140 Eigenvalues --- 0.48875 0.49945 0.50047 0.51360 0.52552 Eigenvalues --- 0.53148 0.54945 0.55866 0.56647 0.61517 Eigenvalues --- 0.63986 0.67130 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.65482455D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97499 0.02501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 -0.00000 0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.600053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737047 2.564741 2 9 0 -3.544781 -1.107372 1.738453 3 9 0 -7.011336 -1.099639 -1.401435 4 8 0 -0.866042 0.263499 -1.274681 5 7 0 -2.120273 2.042331 0.700342 6 7 0 1.542527 -1.025593 0.240071 7 7 0 -1.828663 2.733634 -0.426313 8 7 0 -3.467612 3.764074 0.718056 9 7 0 8.636042 0.981119 -1.648133 10 6 0 -1.556169 -0.220552 -0.145395 11 6 0 -0.890701 -1.571300 0.260469 12 6 0 -1.423968 0.804107 1.004497 13 6 0 -3.034904 -0.459608 -0.480262 14 6 0 -0.808296 -2.532549 -0.929247 15 6 0 0.475834 -1.395602 0.874111 16 6 0 -3.959173 -0.888798 0.467912 17 6 0 -3.520963 -0.258235 -1.770971 18 6 0 2.648814 -0.981793 1.064799 19 6 0 -5.295035 -1.111731 0.193875 20 6 0 -4.854965 -0.468478 -2.098807 21 6 0 -3.099394 2.671300 1.364272 22 6 0 2.405623 -1.334649 2.360996 23 6 0 -5.718570 -0.891589 -1.105087 24 6 0 3.945442 -0.568349 0.497397 25 6 0 -2.664448 3.753310 -0.371644 26 6 0 5.125023 -0.624060 1.248527 27 6 0 4.006338 -0.107678 -0.821918 28 6 0 6.332204 -0.226194 0.702666 29 6 0 5.208924 0.291818 -1.378944 30 6 0 6.379054 0.234971 -0.616906 31 6 0 7.627767 0.647611 -1.187561 32 1 0 -1.534384 -2.011841 1.025335 33 1 0 -0.367367 1.031247 1.152878 34 1 0 -1.840879 0.414379 1.931303 35 1 0 -0.152127 -2.126601 -1.698674 36 1 0 -1.796695 -2.698730 -1.361669 37 1 0 -0.410316 -3.496102 -0.604031 38 1 0 -1.061907 1.216709 -1.353994 39 1 0 -2.822819 0.065060 -2.532457 40 1 0 -5.975418 -1.444184 0.967225 41 1 0 -5.224019 -0.310133 -3.104707 42 1 0 -3.501653 2.306742 2.298582 43 1 0 3.091894 -1.375247 3.193042 44 1 0 -2.689595 4.510792 -1.142062 45 1 0 5.107737 -0.987287 2.269385 46 1 0 3.094603 -0.066075 -1.404046 47 1 0 7.240181 -0.273791 1.292389 48 1 0 5.246054 0.648924 -2.401603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621143 4.258392 6.295939 0.000000 5 N 5.098843 3.609366 6.181580 2.939057 0.000000 6 N 2.557018 5.304012 8.710258 3.123690 4.800012 7 N 5.965143 4.731236 6.519581 2.783511 1.353620 8 N 7.173626 4.977766 6.380119 4.795122 2.186329 9 N 9.344852 12.814179 15.787046 9.536458 11.060733 10 C 3.868209 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690258 2.947930 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907568 4.078738 6.383877 2.817897 5.030544 15 C 1.746420 4.122560 7.830926 3.028293 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468011 17 C 6.263105 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231388 9.970692 4.402060 5.658829 19 C 6.523386 2.334337 2.343256 4.864555 4.503746 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974324 3.823185 6.096917 4.213008 1.339807 22 C 1.715954 5.987197 10.143482 5.145485 5.886043 23 C 7.484981 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611452 11.132780 5.194478 6.606795 25 C 7.101049 5.371566 6.595985 4.028463 2.091107 26 C 4.702330 8.697075 12.431399 6.561036 7.739797 27 C 4.972724 8.035813 11.077408 4.907429 6.668972 28 C 6.075434 9.970163 13.536624 7.480938 8.751604 29 C 6.288948 9.396981 12.299244 6.075927 7.816960 30 C 6.760021 10.287473 13.479585 7.274950 8.788644 31 C 8.189623 11.681924 14.744557 8.502936 10.026650 32 H 2.768344 2.316959 6.059565 3.303623 4.109161 33 H 3.302323 3.874603 7.430176 2.594447 2.073587 34 H 3.426745 2.292640 6.335062 3.354312 2.059989 35 H 4.375192 4.935865 6.942027 2.530221 5.197005 36 H 4.777784 3.898587 5.454462 3.106200 5.180179 37 H 3.805488 4.584554 7.067697 3.846045 5.941345 38 H 5.231079 4.596656 6.384624 0.976351 2.453994 39 H 6.480286 4.487371 4.492150 2.334599 3.854110 40 H 6.918756 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761303 5.444788 42 H 5.873645 3.460026 6.132816 4.887689 2.128966 43 H 2.451548 6.799488 11.102271 6.189612 6.712680 44 H 8.037832 6.371222 7.086724 4.624113 3.132391 45 H 4.431611 8.669623 12.663312 7.057684 7.992785 46 H 4.903115 7.418963 10.158654 3.976438 6.005727 47 H 6.773650 10.826321 14.527368 8.519940 9.660902 48 H 7.111389 9.874382 12.421812 6.227056 8.113348 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947724 2.248898 0.000000 9 N 7.609872 10.680552 12.642869 0.000000 10 C 3.224684 2.979997 4.502933 10.372241 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568227 2.435994 3.608314 10.405363 1.545851 13 C 4.668200 3.413901 4.411654 11.817385 1.534907 14 C 3.027308 5.387650 7.030863 10.102384 2.553246 15 C 1.294894 4.904324 6.495951 8.865637 2.559134 16 C 5.508115 4.296595 4.685448 12.907892 2.568488 17 C 5.502006 3.690971 4.730441 12.220632 2.550360 18 C 1.380567 6.006298 7.749462 6.860023 4.441389 19 C 6.838261 5.214134 5.233327 14.207319 3.858552 20 C 6.834372 4.712670 5.270101 13.576145 3.841790 21 C 6.039725 2.196551 1.321868 12.233223 3.608801 22 C 2.310579 6.499938 7.949285 7.762346 4.818610 23 C 7.385861 5.360443 5.483234 14.486435 4.323990 24 C 2.459530 6.715401 8.589060 5.385711 5.549942 25 C 6.396151 1.319570 1.353749 11.705363 4.131713 26 C 3.743326 7.901452 9.662841 4.826437 6.836970 27 C 2.835622 6.502061 8.556981 4.827242 5.604633 28 C 4.877913 8.754137 10.581062 3.505928 7.933830 29 C 4.218915 7.509834 9.577905 3.506099 6.895698 30 C 5.071038 8.581740 10.544834 2.591169 7.962260 31 C 6.470540 9.713653 11.681231 1.157571 9.283560 32 H 3.325163 4.971259 6.098606 10.933563 2.140047 33 H 2.951525 2.743602 4.155591 9.429186 2.160037 34 H 4.047373 3.307180 3.916463 11.086002 2.190176 35 H 2.800501 5.296371 7.178654 9.321609 2.831436 36 H 4.063910 5.512394 6.991785 11.066406 2.771018 37 H 3.260295 6.391627 7.987811 10.147524 3.500365 38 H 3.788408 1.936381 4.070612 9.705267 1.941835 39 H 5.285138 3.541959 4.966317 11.529383 2.717360 40 H 7.564620 6.049106 5.785942 15.040511 4.718577 41 H 7.581924 5.288360 5.856419 13.996078 4.713669 42 H 6.386367 3.225862 2.150125 12.831893 4.018103 43 H 3.353033 7.361692 8.692830 7.728326 5.838061 44 H 7.104414 2.100426 2.150102 11.873699 4.966247 45 H 4.102475 8.320197 9.925657 5.627656 7.129283 46 H 2.456162 5.747424 7.888982 5.644797 4.820554 47 H 5.842588 9.707855 11.458230 3.488538 8.913238 48 H 4.847531 7.635405 9.765471 3.488565 7.219189 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818638 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447542 5.913082 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838487 5.817751 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908804 2.534344 3.634425 6.131019 5.437113 22 C 3.915862 4.591311 6.199821 4.752888 2.436930 23 C 5.063109 5.076351 2.789100 5.180199 6.522414 24 C 4.944726 5.565191 7.049316 5.337735 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158293 26 C 6.169478 6.707346 8.342671 6.602219 4.727624 27 C 5.224437 5.801325 7.058305 5.391866 4.123072 28 C 7.360380 7.830123 9.444390 7.679137 5.974444 29 C 6.585158 7.066717 8.326642 6.662298 5.506886 30 C 7.541999 7.989995 9.440536 7.708095 6.303167 31 C 8.921023 9.314694 10.743312 9.019274 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584239 34 H 2.763593 1.088427 2.829345 4.234780 3.124235 35 H 2.166123 4.184944 3.545954 1.089664 2.747347 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781753 3.762083 39 H 3.769773 3.874664 2.128794 3.657342 4.961789 40 H 5.135174 5.076603 3.422168 5.610731 6.452107 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100018 2.872167 3.948737 6.410288 5.617550 43 H 4.949695 5.471044 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352800 6.890008 8.610551 6.900618 4.854692 46 H 4.573725 5.193821 6.211207 4.641287 3.716934 47 H 8.298170 8.735686 10.428527 8.649603 6.869484 48 H 7.048105 7.490981 8.572902 6.996053 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770541 4.311571 6.817380 4.527912 4.993311 22 C 6.655313 7.304536 1.365202 8.002890 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809537 1.474491 9.261414 9.175915 25 C 4.891864 4.334077 7.260532 5.559534 5.060133 26 C 9.121517 9.165385 2.508653 10.484642 10.527536 27 C 8.106984 7.588388 2.483274 9.410393 8.960096 28 C 10.315357 10.158976 3.777490 11.672006 11.535151 29 C 9.426492 8.755980 3.761400 10.713397 10.118208 30 C 10.455555 9.979252 4.268880 11.779445 11.353152 31 C 11.805013 11.200675 5.702461 13.114971 12.565613 32 H 2.729753 3.852397 4.308329 3.955252 4.813367 33 H 4.129991 4.489636 3.627318 5.458383 5.741182 34 H 2.885646 4.120914 4.780949 4.156785 5.109398 35 H 4.551906 3.852930 4.097882 5.573257 5.002616 36 H 3.361478 3.016065 5.347726 4.144474 3.856218 37 H 4.532271 4.639144 4.297094 5.493847 5.581736 38 H 4.018290 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711086 4.810483 7.082721 4.396813 5.373112 43 H 7.574993 8.343801 2.209195 8.910949 9.590541 44 H 5.775761 4.881630 7.971031 6.339228 5.513376 45 H 9.244667 9.555651 2.738130 10.608529 10.890625 46 H 7.344172 6.628520 2.670667 8.604230 7.990010 47 H 11.246489 11.188683 4.651205 12.611126 12.563068 48 H 9.763960 8.836358 4.628265 10.997771 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064780 8.843786 0.000000 24 C 7.802340 2.535992 9.801304 0.000000 25 C 2.091251 7.685068 5.607200 7.944974 0.000000 26 C 8.860803 3.022856 11.099305 1.399540 9.080869 27 C 7.936849 3.768114 9.760561 1.398756 7.720710 28 C 9.888793 4.404176 12.203764 2.419884 9.895975 29 C 9.067266 4.948842 10.994798 2.420110 8.659478 30 C 9.985076 5.207664 12.159769 2.794542 9.706894 31 C 11.210671 6.617582 13.435053 4.228140 10.781502 32 H 4.949338 4.215001 4.827119 5.691298 6.038672 33 H 3.193499 3.840115 6.118094 4.646362 3.874323 34 H 2.645576 4.612648 5.095263 6.041801 4.138875 35 H 6.409981 4.863146 5.732616 4.903157 6.530399 36 H 6.161574 5.777407 4.325818 6.400529 6.584980 37 H 7.010150 4.625233 5.933979 5.362602 7.595333 38 H 3.695424 5.686329 5.117752 5.629175 3.157134 39 H 4.696113 7.296689 3.367186 7.442484 4.277544 40 H 5.036503 8.496850 2.160048 9.970521 6.306270 41 H 5.777087 9.441132 2.140363 9.854990 5.525631 42 H 1.080579 6.939708 5.170010 8.183498 3.150172 43 H 7.619119 1.079313 9.814892 2.940431 8.493795 44 H 3.135821 8.508927 6.193689 8.515234 1.080719 45 H 9.031140 2.725889 11.340421 2.160181 9.479196 46 H 7.315901 4.032309 8.856798 2.142823 6.987147 47 H 10.751071 5.063623 13.193134 3.402070 10.820731 48 H 9.376477 5.889393 11.147965 3.402579 8.736932 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143108 8.073156 7.520612 8.388541 33 H 5.737206 4.932166 6.831405 6.168622 7.019999 34 H 7.075898 6.484036 8.289703 7.789255 8.607721 35 H 6.228317 4.705059 7.171089 5.889979 7.028768 36 H 7.682939 6.378093 8.743792 7.617242 8.718036 37 H 6.505426 5.570972 7.606663 6.820901 7.747040 38 H 6.959859 5.265378 7.809269 6.338719 7.541552 39 H 8.828302 7.042242 9.714179 8.117321 9.400674 40 H 11.134250 10.228526 12.370572 11.558881 12.568295 41 H 11.231734 9.510605 12.167555 10.591832 11.879293 42 H 9.171246 8.481561 10.279468 9.667382 10.508125 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651418 8.140533 10.355428 8.957815 10.039861 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339485 3.261684 0.000000 34 H 9.971809 2.607924 1.776995 0.000000 35 H 8.275521 3.056800 4.260244 4.741856 0.000000 36 H 10.002439 2.497681 4.720026 4.531784 1.773557 37 H 9.062100 2.474144 4.856486 4.875069 1.772128 38 H 8.709880 4.038313 2.607909 3.470405 3.481985 39 H 10.552860 4.316418 4.532599 4.583818 3.554035 40 H 13.930735 4.477544 6.132900 4.634449 6.440763 41 H 13.029241 5.793657 6.596468 6.109987 5.567815 42 H 11.780064 4.913397 3.572573 2.544425 6.844845 43 H 6.622370 5.148461 4.681876 5.396943 5.917524 44 H 11.016995 6.969710 4.771449 5.191000 7.127660 45 H 4.579729 6.834847 5.941197 7.096636 6.686531 46 H 4.594104 5.578119 4.441533 5.976151 3.856660 47 H 2.673828 8.949029 7.719933 9.129482 8.186915 48 H 2.673286 8.049715 6.655148 8.309856 6.110483 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816389 0.000000 39 H 3.172098 4.713902 2.411614 0.000000 40 H 4.945641 6.135925 6.050703 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293169 42 H 6.431102 7.187109 4.525688 5.368882 4.686307 43 H 6.811409 5.584018 6.681903 8.357012 9.336764 44 H 7.267922 8.342358 3.680390 4.659987 7.120917 45 H 7.986536 6.708172 7.486720 9.330532 11.168738 46 H 5.554949 4.968860 4.350242 6.025478 9.475621 47 H 9.725712 8.515268 8.840225 10.770711 13.271308 48 H 7.866928 7.239270 6.419519 8.091027 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245807 0.000000 43 H 10.485729 7.604733 0.000000 44 H 5.789352 4.165970 9.320095 0.000000 45 H 11.665529 9.218084 2.251062 10.132384 0.000000 46 H 8.494191 7.927819 4.779870 7.380602 4.288990 47 H 13.217111 11.093177 4.694036 11.288012 2.451716 48 H 10.537389 10.067894 6.327537 8.914874 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714845128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2540 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003483 -0.000002454 2 9 0.000000496 -0.000002527 -0.000000493 3 9 -0.000000348 0.000001664 0.000000463 4 8 -0.000000299 0.000001716 0.000000711 5 7 0.000000210 -0.000001044 0.000003423 6 7 0.000000053 -0.000000421 -0.000001669 7 7 -0.000000169 0.000000636 0.000004496 8 7 0.000000003 -0.000001182 0.000006097 9 7 -0.000000501 0.000002463 -0.000000832 10 6 -0.000000049 0.000000121 0.000000233 11 6 0.000000172 -0.000000441 -0.000001826 12 6 0.000000262 -0.000001479 0.000001613 13 6 -0.000000094 0.000000544 0.000000297 14 6 -0.000000176 0.000001243 -0.000003134 15 6 0.000000339 -0.000001174 -0.000001955 16 6 0.000000209 -0.000000813 0.000000060 17 6 -0.000000481 0.000002316 0.000000661 18 6 0.000000325 -0.000001401 -0.000001951 19 6 0.000000028 -0.000000482 -0.000000048 20 6 -0.000000557 0.000002700 0.000000769 21 6 0.000000210 -0.000002019 0.000004646 22 6 0.000000672 -0.000003177 -0.000002371 23 6 -0.000000226 0.000001307 0.000000434 24 6 0.000000157 -0.000000586 -0.000001696 25 6 -0.000000174 0.000000357 0.000006005 26 6 0.000000352 -0.000001558 -0.000002122 27 6 -0.000000206 0.000001236 -0.000001095 28 6 0.000000173 -0.000000804 -0.000001903 29 6 -0.000000375 0.000002021 -0.000000871 30 6 -0.000000182 0.000000996 -0.000001241 31 6 -0.000000279 0.000001905 -0.000001038 32 1 0.000000330 -0.000001506 -0.000002224 33 1 0.000000281 -0.000001632 0.000001637 34 1 0.000000483 -0.000002753 0.000001210 35 1 -0.000000387 0.000002303 -0.000002769 36 1 -0.000000290 0.000001781 -0.000003120 37 1 -0.000000040 0.000000792 -0.000004592 38 1 -0.000000403 0.000001801 0.000002075 39 1 -0.000000685 0.000003379 0.000000965 40 1 0.000000320 -0.000001561 -0.000000264 41 1 -0.000000803 0.000004081 0.000001097 42 1 0.000000512 -0.000003335 0.000004253 43 1 0.000000901 -0.000004318 -0.000002584 44 1 -0.000000457 0.000001461 0.000007066 45 1 0.000000641 -0.000002990 -0.000002586 46 1 -0.000000369 0.000002013 -0.000000801 47 1 0.000000362 -0.000001588 -0.000002182 48 1 -0.000000658 0.000003438 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007066 RMS 0.000001920 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 0.000000059 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= 4.18D-11 DEPred=-1.60D-12 R=-2.61D+01 Trust test=-2.61D+01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00118 0.00205 0.00349 0.00364 0.00590 Eigenvalues --- 0.00701 0.01026 0.01331 0.01541 0.01591 Eigenvalues --- 0.01845 0.01870 0.02001 0.02114 0.02122 Eigenvalues --- 0.02173 0.02181 0.02199 0.02213 0.02222 Eigenvalues --- 0.02230 0.02237 0.02259 0.02263 0.02271 Eigenvalues --- 0.02287 0.02305 0.02315 0.02338 0.02516 Eigenvalues --- 0.02533 0.02854 0.03027 0.03905 0.04637 Eigenvalues --- 0.04952 0.05018 0.05370 0.05552 0.05605 Eigenvalues --- 0.05696 0.05891 0.06700 0.06832 0.07219 Eigenvalues --- 0.07834 0.08364 0.08499 0.09424 0.12652 Eigenvalues --- 0.15086 0.15236 0.15875 0.15978 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16063 0.16100 0.16118 0.16643 0.17635 Eigenvalues --- 0.18379 0.19152 0.20704 0.21990 0.22388 Eigenvalues --- 0.22788 0.23172 0.23702 0.24037 0.24251 Eigenvalues --- 0.24300 0.24752 0.24847 0.24936 0.25013 Eigenvalues --- 0.25243 0.25798 0.26123 0.26879 0.27715 Eigenvalues --- 0.28653 0.29106 0.29583 0.30797 0.32037 Eigenvalues --- 0.32507 0.33117 0.34217 0.34577 0.34701 Eigenvalues --- 0.34797 0.34846 0.35010 0.35289 0.35391 Eigenvalues --- 0.35516 0.35556 0.35572 0.35633 0.35714 Eigenvalues --- 0.35784 0.35806 0.35929 0.36089 0.36276 Eigenvalues --- 0.36638 0.40773 0.42416 0.42846 0.43002 Eigenvalues --- 0.43433 0.44798 0.45990 0.46321 0.46879 Eigenvalues --- 0.47163 0.47690 0.47996 0.48006 0.48200 Eigenvalues --- 0.48851 0.50020 0.50864 0.51773 0.52658 Eigenvalues --- 0.53162 0.55016 0.55934 0.56656 0.61535 Eigenvalues --- 0.63959 0.67142 1.30199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.60606388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11812 0.88188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.023813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737035 2.564744 2 9 0 -3.544783 -1.107375 1.738450 3 9 0 -7.011331 -1.099643 -1.401446 4 8 0 -0.866040 0.263508 -1.274674 5 7 0 -2.120281 2.042331 0.700350 6 7 0 1.542529 -1.025591 0.240071 7 7 0 -1.828670 2.733638 -0.426302 8 7 0 -3.467629 3.764068 0.718063 9 7 0 8.636047 0.981099 -1.648143 10 6 0 -1.556169 -0.220548 -0.145391 11 6 0 -0.890699 -1.571295 0.260470 12 6 0 -1.423973 0.804109 1.004503 13 6 0 -3.034902 -0.459606 -0.480262 14 6 0 -0.808294 -2.532543 -0.929247 15 6 0 0.475835 -1.395597 0.874113 16 6 0 -3.959173 -0.888800 0.467908 17 6 0 -3.520959 -0.258231 -1.770973 18 6 0 2.648816 -0.981789 1.064799 19 6 0 -5.295034 -1.111735 0.193868 20 6 0 -4.854960 -0.468476 -2.098812 21 6 0 -3.099408 2.671293 1.364277 22 6 0 2.405625 -1.334639 2.360997 23 6 0 -5.718566 -0.891591 -1.105094 24 6 0 3.945444 -0.568349 0.497395 25 6 0 -2.664460 3.753310 -0.371634 26 6 0 5.125024 -0.624052 1.248528 27 6 0 4.006343 -0.107691 -0.821924 28 6 0 6.332206 -0.226191 0.702665 29 6 0 5.208930 0.291800 -1.378952 30 6 0 6.379059 0.234961 -0.616911 31 6 0 7.627772 0.647596 -1.187568 32 1 0 -1.534381 -2.011839 1.025336 33 1 0 -0.367372 1.031251 1.152887 34 1 0 -1.840884 0.414378 1.931308 35 1 0 -0.152127 -2.126592 -1.698673 36 1 0 -1.796692 -2.698725 -1.361668 37 1 0 -0.410311 -3.496096 -0.604032 38 1 0 -1.061907 1.216716 -1.353986 39 1 0 -2.822814 0.065067 -2.532456 40 1 0 -5.975419 -1.444190 0.967216 41 1 0 -5.224011 -0.310130 -3.104712 42 1 0 -3.501669 2.306731 2.298585 43 1 0 3.091895 -1.375235 3.193044 44 1 0 -2.689607 4.510794 -1.142049 45 1 0 5.107737 -0.987269 2.269390 46 1 0 3.094609 -0.066094 -1.404054 47 1 0 7.240182 -0.273782 1.292390 48 1 0 5.246061 0.648896 -2.401614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621138 4.258392 6.295939 0.000000 5 N 5.098837 3.609364 6.181579 2.939057 0.000000 6 N 2.557018 5.304015 8.710258 3.123689 4.800019 7 N 5.965137 4.731235 6.519581 2.783512 1.353620 8 N 7.173621 4.977760 6.380112 4.795121 2.186329 9 N 9.344852 12.814186 15.787045 9.536461 11.060752 10 C 3.868206 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690252 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913772 14 C 3.907571 4.078736 6.383874 2.817898 5.030544 15 C 1.746420 4.122563 7.830927 3.028290 4.311538 16 C 5.224234 1.354168 3.585332 3.732543 3.468009 17 C 6.263104 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231393 9.970692 4.402058 5.658835 19 C 6.523389 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649509 21 C 5.974319 3.823179 6.096911 4.213007 1.339807 22 C 1.715954 5.987201 10.143484 5.145481 5.886043 23 C 7.484982 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611457 11.132780 5.194478 6.606805 25 C 7.101043 5.371563 6.595981 4.028464 2.091107 26 C 4.702330 8.697080 12.431399 6.561034 7.739803 27 C 4.972724 8.035819 11.077407 4.907432 6.668990 28 C 6.075434 9.970168 13.536623 7.480937 8.751613 29 C 6.288949 9.396988 12.299243 6.075931 7.816981 30 C 6.760022 10.287480 13.479584 7.274952 8.788659 31 C 8.189623 11.681931 14.744556 8.502939 10.026668 32 H 2.768345 2.316960 6.059567 3.303624 4.109159 33 H 3.302316 3.874603 7.430176 2.594446 2.073587 34 H 3.426740 2.292640 6.335063 3.354312 2.059989 35 H 4.375195 4.935863 6.942021 2.530222 5.197006 36 H 4.777786 3.898583 5.454457 3.106204 5.180178 37 H 3.805493 4.584553 7.067695 3.846045 5.941345 38 H 5.231074 4.596655 6.384623 0.976351 2.453995 39 H 6.480284 4.487371 4.492150 2.334600 3.854110 40 H 6.918760 2.572204 2.608139 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761303 5.444788 42 H 5.873641 3.460019 6.132809 4.887687 2.128966 43 H 2.451548 6.799492 11.102273 6.189607 6.712679 44 H 8.037826 6.371219 7.086719 4.624114 3.132391 45 H 4.431611 8.669627 12.663312 7.057680 7.992784 46 H 4.903116 7.418971 10.158654 3.976445 6.005751 47 H 6.773650 10.826325 14.527368 8.519937 9.660908 48 H 7.111389 9.874389 12.421811 6.227062 8.113374 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947732 2.248898 0.000000 9 N 7.609872 10.680571 12.642896 0.000000 10 C 3.224687 2.979997 4.502931 10.372246 0.000000 11 C 2.493754 4.459137 5.942731 10.045717 1.559517 12 C 3.568234 2.435994 3.608314 10.405376 1.545851 13 C 4.668201 3.413901 4.411650 11.817387 1.534907 14 C 3.027305 5.387651 7.030860 10.102379 2.553246 15 C 1.294894 4.904325 6.495952 8.865637 2.559134 16 C 5.508117 4.296594 4.685442 12.907896 2.568488 17 C 5.502005 3.690971 4.730437 12.220632 2.550360 18 C 1.380567 6.006302 7.749469 6.860023 4.441390 19 C 6.838262 5.214133 5.233320 14.207321 3.858552 20 C 6.834371 4.712670 5.270095 13.576143 3.841790 21 C 6.039732 2.196551 1.321868 12.233247 3.608799 22 C 2.310578 6.499936 7.949286 7.762346 4.818609 23 C 7.385861 5.360443 5.483227 14.486435 4.323990 24 C 2.459530 6.715410 8.589074 5.385711 5.549945 25 C 6.396158 1.319570 1.353749 11.705387 4.131712 26 C 3.743326 7.901455 9.662850 4.826437 6.836971 27 C 2.835622 6.502080 8.557005 4.827242 5.604638 28 C 4.877913 8.754144 10.581075 3.505928 7.933831 29 C 4.218915 7.509855 9.577932 3.506099 6.895704 30 C 5.071038 8.581755 10.544857 2.591169 7.962264 31 C 6.470540 9.713671 11.681257 1.157571 9.283565 32 H 3.325162 4.971258 6.098603 10.933562 2.140047 33 H 2.951534 2.743601 4.155592 9.429202 2.160037 34 H 4.047379 3.307180 3.916463 11.086016 2.190177 35 H 2.800499 5.296373 7.178652 9.321604 2.831435 36 H 4.063908 5.512396 6.991781 11.066401 2.771019 37 H 3.260290 6.391628 7.987809 10.147514 3.500365 38 H 3.788410 1.936382 4.070612 9.705275 1.941835 39 H 5.285136 3.541961 4.966314 11.529381 2.717360 40 H 7.564622 6.049105 5.785934 15.040514 4.718577 41 H 7.581921 5.288360 5.856413 13.996074 4.713669 42 H 6.386375 3.225862 2.150125 12.831918 4.018100 43 H 3.353033 7.361688 8.692831 7.728326 5.838060 44 H 7.104420 2.100426 2.150102 11.873724 4.966247 45 H 4.102476 8.320194 9.925659 5.627655 7.129282 46 H 2.456162 5.747449 7.889010 5.644797 4.820562 47 H 5.842588 9.707860 11.458241 3.488538 8.913239 48 H 4.847531 7.635432 9.765504 3.488565 7.219197 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075133 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818635 4.482315 17 C 3.573397 3.637195 1.393821 3.638619 4.925895 18 C 3.677313 4.447547 5.913083 4.281666 2.220235 19 C 4.428746 4.394622 2.447022 4.838483 5.817752 20 C 4.743184 4.798095 2.435651 4.690817 6.173752 21 C 4.908802 2.534343 3.634421 6.131017 5.437115 22 C 3.915862 4.591311 6.199821 4.752889 2.436930 23 C 5.063108 5.076351 2.789100 5.180195 6.522415 24 C 4.944726 5.565199 7.049318 5.337732 3.586703 25 C 5.647761 3.482865 4.230566 6.577859 6.158294 26 C 6.169478 6.707351 8.342671 6.602219 4.727624 27 C 5.224437 5.801340 7.058308 5.391859 4.123072 28 C 7.360380 7.830130 9.444391 7.679136 5.974444 29 C 6.585158 7.066733 8.326645 6.662291 5.506886 30 C 7.541998 7.990007 9.440538 7.708091 6.303167 31 C 8.921023 9.314707 10.743315 9.019269 7.718508 32 H 1.092440 2.818188 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150942 2.584241 34 H 2.763594 1.088427 2.829346 4.234780 3.124238 35 H 2.166123 4.184945 3.545951 1.089664 2.747348 36 H 2.173305 4.243529 2.706233 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781755 3.762081 39 H 3.769773 3.874664 2.128794 3.657341 4.961787 40 H 5.135174 5.076603 3.422168 5.610728 6.452109 41 H 5.629617 5.706792 3.420859 5.400957 7.035449 42 H 5.100016 2.872167 3.948732 6.410284 5.617552 43 H 4.949695 5.471043 7.202027 5.791728 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997884 45 H 6.352801 6.890007 8.610551 6.900620 4.854693 46 H 4.573724 5.193840 6.211211 4.641277 3.716933 47 H 8.298170 8.735691 10.428527 8.649603 6.869484 48 H 7.048104 7.491000 8.572906 6.996044 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828709 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770535 4.311567 6.817388 4.527906 4.993306 22 C 6.655315 7.304535 1.365202 8.002892 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911166 7.809536 1.474491 9.261416 9.175914 25 C 4.891861 4.334075 7.260537 5.559530 5.060130 26 C 9.121519 9.165383 2.508653 10.484644 10.527535 27 C 8.106988 7.588388 2.483274 9.410396 8.960095 28 C 10.315360 10.158975 3.777490 11.672008 11.535149 29 C 9.426496 8.755979 3.761400 10.713399 10.118206 30 C 10.455559 9.979251 4.268880 11.779448 11.353151 31 C 11.805017 11.200674 5.702461 13.114974 12.565612 32 H 2.729754 3.852399 4.308329 3.955254 4.813369 33 H 4.129991 4.489636 3.627324 5.458384 5.741182 34 H 2.885647 4.120915 4.780955 4.156785 5.109399 35 H 4.551902 3.852925 4.097882 5.573253 5.002610 36 H 3.361473 3.016064 5.347725 4.144469 3.856216 37 H 4.532270 4.639143 4.297092 5.493845 5.581734 38 H 4.018289 2.897634 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711079 4.810479 7.082730 4.396806 5.373107 43 H 7.574995 8.343800 2.209195 8.910952 9.590540 44 H 5.775758 4.881628 7.971036 6.339224 5.513373 45 H 9.244668 9.555649 2.738130 10.608531 10.890623 46 H 7.344176 6.628520 2.670667 8.604233 7.990009 47 H 11.246492 11.188681 4.651205 12.611128 12.563066 48 H 9.763965 8.836359 4.628265 10.997774 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064774 8.843787 0.000000 24 C 7.802353 2.535992 9.801304 0.000000 25 C 2.091251 7.685068 5.607196 7.944985 0.000000 26 C 8.860812 3.022856 11.099305 1.399540 9.080875 27 C 7.936871 3.768115 9.760561 1.398756 7.720732 28 C 9.888806 4.404176 12.203764 2.419884 9.895986 29 C 9.067291 4.948843 10.994798 2.420110 8.659504 30 C 9.985096 5.207664 12.159769 2.794542 9.706913 31 C 11.210694 6.617583 13.435053 4.228140 10.781524 32 H 4.949335 4.215002 4.827121 5.691298 6.038671 33 H 3.193500 3.840115 6.118094 4.646373 3.874323 34 H 2.645576 4.612650 5.095264 6.041809 4.138875 35 H 6.409980 4.863148 5.732610 4.903155 6.530399 36 H 6.161570 5.777407 4.325813 6.400527 6.584979 37 H 7.010147 4.625234 5.933977 5.362597 7.595333 38 H 3.695424 5.686325 5.117752 5.629178 3.157135 39 H 4.696111 7.296686 3.367186 7.442482 4.277543 40 H 5.036497 8.496853 2.160049 9.970524 6.306265 41 H 5.777083 9.441131 2.140363 9.854987 5.525628 42 H 1.080579 6.939711 5.170003 8.183512 3.150172 43 H 7.619121 1.079313 9.814893 2.940431 8.493793 44 H 3.135821 8.508926 6.193685 8.515244 1.080719 45 H 9.031142 2.725888 11.340421 2.160181 9.479195 46 H 7.315927 4.032309 8.856798 2.142823 6.987175 47 H 10.751081 5.063623 13.193134 3.402070 10.820738 48 H 9.376507 5.889394 11.147965 3.402579 8.736964 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143108 8.073156 7.520611 8.388541 33 H 5.737212 4.932185 6.831413 6.168642 7.020014 34 H 7.075904 6.484051 8.289710 7.789270 8.607734 35 H 6.228318 4.705053 7.171089 5.889972 7.028764 36 H 7.682939 6.378088 8.743791 7.617236 8.718032 37 H 6.505425 5.570960 7.606659 6.820889 7.747031 38 H 6.959859 5.265388 7.809270 6.338729 7.541558 39 H 8.828298 7.042240 9.714176 8.117320 9.400672 40 H 11.134253 10.228530 12.370575 11.558885 12.568298 41 H 11.231731 9.510602 12.167552 10.591828 11.879289 42 H 9.171257 8.481583 10.279482 9.667407 10.508146 43 H 2.911878 4.308463 4.245222 5.306975 5.283364 44 H 9.651423 8.140555 10.355438 8.957841 10.039881 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339500 3.261683 0.000000 34 H 9.971823 2.607922 1.776995 0.000000 35 H 8.275517 3.056800 4.260247 4.741856 0.000000 36 H 10.002435 2.497680 4.720028 4.531783 1.773557 37 H 9.062090 2.474145 4.856488 4.875068 1.772128 38 H 8.709887 4.038313 2.607909 3.470405 3.481986 39 H 10.552858 4.316420 4.532599 4.583819 3.554030 40 H 13.930738 4.477546 6.132900 4.634449 6.440758 41 H 13.029237 5.793659 6.596468 6.109988 5.567809 42 H 11.780088 4.913393 3.572575 2.544425 6.844842 43 H 6.622371 5.148461 4.681874 5.396944 5.917526 44 H 11.017018 6.969709 4.771449 5.191000 7.127660 45 H 4.579729 6.834848 5.941197 7.096637 6.686535 46 H 4.594104 5.578118 4.441556 5.976168 3.856649 47 H 2.673828 8.949029 7.719939 9.129488 8.186916 48 H 2.673286 8.049714 6.655171 8.309874 6.110474 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816389 0.000000 39 H 3.172100 4.713901 2.411614 0.000000 40 H 4.945636 6.135923 6.050702 4.946158 0.000000 41 H 4.526600 6.290905 4.766488 2.496798 4.293169 42 H 6.431096 7.187105 4.525687 5.368879 4.686298 43 H 6.811410 5.584020 6.681898 8.357009 9.336768 44 H 7.267923 8.342358 3.680390 4.659986 7.120913 45 H 7.986539 6.708175 7.486716 9.330529 11.168741 46 H 5.554941 4.968844 4.350257 6.025478 9.475625 47 H 9.725712 8.515267 8.840225 10.770708 13.271311 48 H 7.866920 7.239254 6.419533 8.091027 11.901749 41 42 43 44 45 41 H 0.000000 42 H 6.245802 0.000000 43 H 10.485727 7.604736 0.000000 44 H 5.789349 4.165970 9.320093 0.000000 45 H 11.665526 9.218089 2.251061 10.132383 0.000000 46 H 8.494188 7.927844 4.779871 7.380630 4.288990 47 H 13.217108 11.093189 4.694036 11.288018 2.451716 48 H 10.537386 10.067923 6.327538 8.914908 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713696902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2315 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2549 2084. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000764 -0.000003585 -0.000002521 2 9 0.000000509 -0.000002527 -0.000000465 3 9 -0.000000391 0.000001677 0.000000471 4 8 -0.000000348 0.000001703 0.000000693 5 7 0.000000011 -0.000001049 0.000003518 6 7 0.000000153 -0.000000297 -0.000001722 7 7 -0.000000227 0.000000427 0.000004426 8 7 0.000000084 -0.000001083 0.000006254 9 7 -0.000000465 0.000002538 -0.000000828 10 6 -0.000000058 0.000000097 0.000000268 11 6 0.000000113 -0.000000381 -0.000001817 12 6 0.000000217 -0.000001433 0.000001574 13 6 -0.000000155 0.000000515 0.000000298 14 6 -0.000000170 0.000001223 -0.000003144 15 6 0.000000203 -0.000001211 -0.000001859 16 6 0.000000174 -0.000000785 -0.000000111 17 6 -0.000000408 0.000002288 0.000000778 18 6 0.000000340 -0.000001416 -0.000001910 19 6 0.000000102 -0.000000453 0.000000007 20 6 -0.000000570 0.000002700 0.000000757 21 6 0.000000446 -0.000002092 0.000004632 22 6 0.000000674 -0.000003191 -0.000002366 23 6 -0.000000196 0.000001313 0.000000455 24 6 0.000000147 -0.000000599 -0.000001726 25 6 -0.000000229 0.000000436 0.000005935 26 6 0.000000358 -0.000001597 -0.000002128 27 6 -0.000000211 0.000001235 -0.000001076 28 6 0.000000198 -0.000000799 -0.000001915 29 6 -0.000000358 0.000002062 -0.000000848 30 6 -0.000000160 0.000001033 -0.000001250 31 6 -0.000000367 0.000001828 -0.000001013 32 1 0.000000351 -0.000001499 -0.000002242 33 1 0.000000275 -0.000001631 0.000001647 34 1 0.000000510 -0.000002743 0.000001173 35 1 -0.000000380 0.000002302 -0.000002770 36 1 -0.000000268 0.000001788 -0.000003115 37 1 -0.000000043 0.000000781 -0.000004586 38 1 -0.000000381 0.000001807 0.000002067 39 1 -0.000000683 0.000003356 0.000000956 40 1 0.000000304 -0.000001545 -0.000000275 41 1 -0.000000816 0.000004079 0.000001078 42 1 0.000000547 -0.000003285 0.000004227 43 1 0.000000896 -0.000004329 -0.000002602 44 1 -0.000000453 0.000001464 0.000007042 45 1 0.000000643 -0.000003021 -0.000002601 46 1 -0.000000373 0.000002021 -0.000000797 47 1 0.000000355 -0.000001595 -0.000002193 48 1 -0.000000664 0.000003470 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007042 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000042 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 20 119 DE= -7.59D-11 DEPred=-1.02D-11 R= 7.42D+00 Trust test= 7.42D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.23913338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12055 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 -0.00001 -0.00001 3.13182 D5 -2.81663 -0.00000 0.00000 0.00001 0.00001 -2.81662 D6 -0.73525 0.00000 0.00000 0.00001 0.00001 -0.73524 D7 1.38508 0.00000 0.00000 0.00001 0.00001 1.38509 D8 3.11692 0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 0.00000 0.00000 0.00001 0.00001 -0.97697 D11 1.11343 0.00000 0.00000 0.00001 0.00001 1.11344 D12 -3.11122 0.00000 0.00000 0.00001 0.00001 -3.11121 D13 2.13489 0.00000 0.00000 0.00002 0.00002 2.13491 D14 -2.05790 0.00000 0.00000 0.00002 0.00002 -2.05787 D15 0.00064 0.00000 0.00000 0.00002 0.00002 0.00067 D16 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D19 0.02878 0.00000 0.00000 -0.00001 -0.00001 0.02877 D20 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D23 -3.13397 0.00000 0.00000 0.00001 0.00001 -3.13397 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91609 0.00000 0.00000 0.00002 0.00002 -0.91608 D31 1.25361 0.00000 0.00000 0.00002 0.00002 1.25362 D32 -2.98165 0.00000 0.00000 0.00002 0.00002 -2.98163 D33 -2.98550 0.00000 0.00000 0.00001 0.00001 -2.98549 D34 -0.81580 0.00000 0.00000 0.00001 0.00001 -0.81579 D35 1.23212 0.00000 0.00000 0.00001 0.00001 1.23214 D36 1.17729 0.00000 0.00000 0.00001 0.00001 1.17731 D37 -2.93619 0.00000 0.00000 0.00001 0.00001 -2.93617 D38 -0.88826 0.00000 0.00000 0.00002 0.00002 -0.88825 D39 1.16604 -0.00000 0.00000 -0.00001 -0.00001 1.16603 D40 -0.92014 0.00000 0.00000 -0.00001 -0.00001 -0.92015 D41 -3.02202 0.00000 0.00000 -0.00001 -0.00001 -3.02203 D42 -3.06685 -0.00000 0.00000 -0.00001 -0.00001 -3.06686 D43 1.13016 -0.00000 0.00000 -0.00001 -0.00001 1.13015 D44 -0.97173 -0.00000 0.00000 -0.00001 -0.00001 -0.97174 D45 -0.95595 -0.00000 0.00000 -0.00001 -0.00001 -0.95596 D46 -3.04213 0.00000 0.00000 -0.00001 -0.00001 -3.04214 D47 1.13917 0.00000 0.00000 -0.00001 -0.00001 1.13916 D48 -3.09707 0.00000 0.00000 -0.00000 -0.00000 -3.09708 D49 0.04883 0.00000 0.00000 -0.00001 -0.00001 0.04883 D50 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12766 D51 -2.00961 0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 -0.00000 0.00000 -0.00000 -0.00000 -0.99023 D53 2.15568 -0.00000 0.00000 -0.00000 -0.00000 2.15568 D54 1.12582 0.00000 0.00000 0.00000 0.00000 1.12582 D55 -0.97758 -0.00000 0.00000 0.00000 0.00000 -0.97758 D56 -3.06613 0.00000 0.00000 0.00000 0.00000 -3.06613 D57 -1.07461 -0.00000 0.00000 -0.00000 -0.00000 -1.07461 D58 3.10518 -0.00000 0.00000 0.00000 0.00000 3.10518 D59 1.01663 -0.00000 0.00000 -0.00000 -0.00000 1.01663 D60 -3.11870 0.00000 0.00000 0.00000 0.00000 -3.11870 D61 1.06109 0.00000 0.00000 0.00000 0.00000 1.06109 D62 -1.02747 0.00000 0.00000 0.00000 0.00000 -1.02747 D63 1.94309 0.00000 0.00000 0.00003 0.00003 1.94312 D64 -1.22961 0.00000 0.00000 0.00003 0.00003 -1.22959 D65 -2.15645 0.00000 0.00000 0.00003 0.00003 -2.15643 D66 0.95402 0.00000 0.00000 0.00003 0.00003 0.95405 D67 -0.09505 0.00000 0.00000 0.00003 0.00003 -0.09503 D68 3.01542 0.00000 0.00000 0.00003 0.00003 3.01545 D69 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D70 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D71 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 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0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00001 0.00001 -3.12975 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 0.00000 0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.485576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737087 2.564735 2 9 0 -3.544770 -1.107357 1.738468 3 9 0 -7.011355 -1.099630 -1.401387 4 8 0 -0.866050 0.263460 -1.274708 5 7 0 -2.120244 2.042332 0.700302 6 7 0 1.542519 -1.025600 0.240074 7 7 0 -1.828634 2.733615 -0.426365 8 7 0 -3.467547 3.764103 0.718010 9 7 0 8.636018 0.981202 -1.648096 10 6 0 -1.556169 -0.220570 -0.145408 11 6 0 -0.890707 -1.571317 0.260468 12 6 0 -1.423952 0.804104 1.004469 13 6 0 -3.034909 -0.459620 -0.480258 14 6 0 -0.808305 -2.532576 -0.929240 15 6 0 0.475827 -1.395621 0.874111 16 6 0 -3.959173 -0.888794 0.467928 17 6 0 -3.520979 -0.258257 -1.770965 18 6 0 2.648807 -0.981808 1.064801 19 6 0 -5.295039 -1.111719 0.193907 20 6 0 -4.854986 -0.468493 -2.098787 21 6 0 -3.099341 2.671331 1.364237 22 6 0 2.405619 -1.334681 2.360994 23 6 0 -5.718584 -0.891587 -1.105053 24 6 0 3.945431 -0.568349 0.497405 25 6 0 -2.664397 3.753308 -0.371701 26 6 0 5.125024 -0.624131 1.248510 27 6 0 4.006313 -0.107587 -0.821879 28 6 0 6.332202 -0.226244 0.702657 29 6 0 5.208895 0.291930 -1.378897 30 6 0 6.379037 0.235014 -0.616883 31 6 0 7.627747 0.647676 -1.187530 32 1 0 -1.534392 -2.011851 1.025337 33 1 0 -0.367348 1.031233 1.152844 34 1 0 -1.840864 0.414391 1.931282 35 1 0 -0.152135 -2.126636 -1.698670 36 1 0 -1.796705 -2.698757 -1.361661 37 1 0 -0.410329 -3.496128 -0.604016 38 1 0 -1.061902 1.216671 -1.354029 39 1 0 -2.822839 0.065025 -2.532461 40 1 0 -5.975417 -1.444158 0.967267 41 1 0 -5.224047 -0.310155 -3.104684 42 1 0 -3.501596 2.306795 2.298558 43 1 0 3.091889 -1.375283 3.193040 44 1 0 -2.689539 4.510780 -1.142128 45 1 0 5.107749 -0.987434 2.269342 46 1 0 3.094568 -0.065930 -1.403990 47 1 0 7.240188 -0.273897 1.292361 48 1 0 5.246013 0.649107 -2.401532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418639 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621162 4.258393 6.295938 0.000000 5 N 5.098867 3.609378 6.181584 2.939056 0.000000 6 N 2.557018 5.303997 8.710260 3.123691 4.799984 7 N 5.965168 4.731247 6.519588 2.783508 1.353620 8 N 7.173648 4.977794 6.380150 4.795125 2.186329 9 N 9.344851 12.814152 15.787051 9.536449 11.060657 10 C 3.868221 2.879221 5.666505 1.409208 2.480752 11 C 2.833560 3.073076 6.359762 2.392442 3.842353 12 C 3.690280 2.947933 6.374278 2.407945 1.452773 13 C 5.022895 2.366911 4.131612 2.420319 2.913777 14 C 3.907556 4.078744 6.383892 2.817889 5.030544 15 C 1.746420 4.122549 7.830926 3.028300 4.311533 16 C 5.224228 1.354168 3.585332 3.732543 3.468019 17 C 6.263109 3.610770 3.609324 2.750838 3.655397 18 C 2.534895 6.231371 9.970691 4.402069 5.658810 19 C 6.523378 2.334337 2.343256 4.864554 4.503754 20 C 7.400925 4.104795 2.352579 4.138414 4.649511 21 C 5.974346 3.823211 6.096939 4.213011 1.339806 22 C 1.715954 5.987182 10.143478 5.145503 5.886047 23 C 7.484976 3.585755 1.342517 4.990992 4.981490 24 C 3.981275 7.611431 11.132782 5.194481 6.606757 25 C 7.101073 5.371587 6.596006 4.028464 2.091108 26 C 4.702330 8.697063 12.431402 6.561053 7.739798 27 C 4.972722 8.035781 11.077408 4.907407 6.668874 28 C 6.075434 9.970147 13.536628 7.480950 8.751587 29 C 6.288946 9.396948 12.299246 6.075905 7.816857 30 C 6.760020 10.287448 13.479589 7.274945 8.788581 31 C 8.189622 11.681898 14.744562 8.502929 10.026579 32 H 2.768341 2.316956 6.059559 3.303623 4.109169 33 H 3.302349 3.874602 7.430175 2.594453 2.073587 34 H 3.426766 2.292639 6.335054 3.354312 2.059989 35 H 4.375183 4.935871 6.942047 2.530213 5.197000 36 H 4.777774 3.898601 5.454481 3.106188 5.180183 37 H 3.805468 4.584559 7.067711 3.846038 5.941347 38 H 5.231100 4.596660 6.384628 0.976351 2.453992 39 H 6.480295 4.487371 4.492150 2.334597 3.854107 40 H 6.918744 2.572204 2.608139 5.835070 5.204733 41 H 8.358693 5.187642 2.592095 4.761301 5.444787 42 H 5.873665 3.460058 6.132840 4.887693 2.128966 43 H 2.451549 6.799471 11.102265 6.189631 6.712687 44 H 8.037857 6.371242 7.086748 4.624113 3.132392 45 H 4.431611 8.669620 12.663314 7.057712 7.992825 46 H 4.903113 7.418924 10.158652 3.976394 6.005587 47 H 6.773650 10.826310 14.527374 8.519958 9.660908 48 H 7.111386 9.874343 12.421813 6.227020 8.113211 6 7 8 9 10 6 N 0.000000 7 N 5.093182 0.000000 8 N 6.947694 2.248898 0.000000 9 N 7.609873 10.680473 12.642756 0.000000 10 C 3.224676 2.979997 4.502941 10.372222 0.000000 11 C 2.493755 4.459135 5.942740 10.045718 1.559516 12 C 3.568202 2.435994 3.608315 10.405309 1.545850 13 C 4.668196 3.413906 4.411674 11.817374 1.534908 14 C 3.027317 5.387645 7.030873 10.102407 2.553246 15 C 1.294894 4.904321 6.495947 8.865637 2.559135 16 C 5.508107 4.296603 4.685476 12.907876 2.568488 17 C 5.502009 3.690972 4.730458 12.220635 2.550360 18 C 1.380567 6.006281 7.749434 6.860023 4.441386 19 C 6.838256 5.214143 5.233360 14.207309 3.858553 20 C 6.834377 4.712674 5.270123 13.576152 3.841790 21 C 6.039694 2.196550 1.321868 12.233125 3.608809 22 C 2.310579 6.499946 7.949282 7.762344 4.818615 23 C 7.385862 5.360450 5.483264 14.486436 4.323989 24 C 2.459529 6.715366 8.589008 5.385711 5.549933 25 C 6.396122 1.319570 1.353749 11.705261 4.131717 26 C 3.743322 7.901457 9.662832 4.826437 6.836974 27 C 2.835625 6.501958 8.556859 4.827242 5.604603 28 C 4.877910 8.754124 10.581029 3.505928 7.933829 29 C 4.218918 7.509724 9.577769 3.506099 6.895669 30 C 5.071038 8.581676 10.544744 2.591169 7.962245 31 C 6.470541 9.713580 11.681128 1.157571 9.283543 32 H 3.325163 4.971263 6.098621 10.933565 2.140047 33 H 2.951492 2.743604 4.155586 9.429123 2.160038 34 H 4.047350 3.307181 3.916465 11.085950 2.190175 35 H 2.800511 5.296362 7.178657 9.321633 2.831435 36 H 4.063918 5.512392 6.991803 11.066428 2.771018 37 H 3.260309 6.391623 7.987822 10.147560 3.500365 38 H 3.788397 1.936377 4.070612 9.705234 1.941836 39 H 5.285146 3.541957 4.966326 11.529392 2.717359 40 H 7.564613 6.049117 5.785977 15.040496 4.718577 41 H 7.581932 5.288361 5.856438 13.996094 4.713669 42 H 6.386337 3.225861 2.150125 12.831794 4.018112 43 H 3.353033 7.361703 8.692828 7.728323 5.838068 44 H 7.104386 2.100427 2.150102 11.873591 4.966252 45 H 4.102469 8.320243 9.925696 5.627657 7.129299 46 H 2.456169 5.747270 7.888815 5.644797 4.820508 47 H 5.842585 9.707866 11.458225 3.488539 8.913244 48 H 4.847535 7.635253 9.765289 3.488565 7.219149 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909457 3.877587 2.488722 0.000000 16 C 3.150295 3.095339 1.391945 3.818647 4.482308 17 C 3.573399 3.637192 1.393821 3.638630 4.925899 18 C 3.677313 4.447525 5.913080 4.281671 2.220235 19 C 4.428747 4.394622 2.447022 4.838499 5.817746 20 C 4.743186 4.798092 2.435651 4.690832 6.173755 21 C 4.908812 2.534344 3.634442 6.131030 5.437108 22 C 3.915861 4.591315 6.199821 4.752883 2.436931 23 C 5.063109 5.076349 2.789100 5.180212 6.522413 24 C 4.944726 5.565161 7.049311 5.337744 3.586703 25 C 5.647765 3.482866 4.230583 6.577862 6.158289 26 C 6.169474 6.707347 8.342674 6.602209 4.727621 27 C 5.224441 5.801250 7.058288 5.391905 4.123074 28 C 7.360378 7.830110 9.444390 7.679134 5.974442 29 C 6.585162 7.066641 8.326625 6.662337 5.506887 30 C 7.542000 7.989949 9.440527 7.708113 6.303167 31 C 8.921025 9.314643 10.743303 9.019295 7.718508 32 H 1.092440 2.818196 2.632069 2.149123 2.107983 33 H 2.800626 1.090878 3.464902 4.150934 2.584232 34 H 2.763594 1.088427 2.829339 4.234782 3.124230 35 H 2.166123 4.184939 3.545963 1.089664 2.747348 36 H 2.173305 4.243530 2.706244 1.091576 3.444015 37 H 2.164023 4.701771 4.015484 1.092057 2.717032 38 H 3.226265 2.421529 2.732432 3.781747 3.762085 39 H 3.769775 3.874661 2.128794 3.657348 4.961796 40 H 5.135174 5.076603 3.422168 5.610743 6.452100 41 H 5.629619 5.706788 3.420859 5.400971 7.035454 42 H 5.100029 2.872168 3.948755 6.410304 5.617546 43 H 4.949695 5.471050 7.202028 5.791721 3.495944 44 H 6.495766 4.466435 5.026155 7.293369 6.997881 45 H 6.352793 6.890038 8.610561 6.900587 4.854687 46 H 4.573733 5.193713 6.211180 4.641352 3.716937 47 H 8.298166 8.735690 10.428532 8.649589 6.869481 48 H 7.048111 7.490881 8.572878 6.996108 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635533 6.828715 0.000000 19 C 1.381782 2.781440 7.992497 0.000000 20 C 2.750847 1.389691 8.159576 2.421535 0.000000 21 C 3.770566 4.311584 6.817352 4.527938 4.993327 22 C 6.655305 7.304542 1.365202 8.002881 8.564829 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911151 7.809541 1.474491 9.261406 9.175921 25 C 4.891884 4.334089 7.260510 5.559557 5.060149 26 C 9.121512 9.165395 2.508652 10.484638 10.527546 27 C 8.106963 7.588385 2.483274 9.410379 8.960098 28 C 10.315350 10.158986 3.777489 11.672001 11.535161 29 C 9.426470 8.755977 3.761399 10.713383 10.118211 30 C 10.455541 9.979255 4.268880 11.779436 11.353160 31 C 11.804998 11.200678 5.702460 13.114962 12.565621 32 H 2.729748 3.852392 4.308329 3.955247 4.813361 33 H 4.129990 4.489636 3.627296 5.458383 5.741182 34 H 2.885641 4.120907 4.780932 4.156778 5.109390 35 H 4.551916 3.852944 4.097887 5.573272 5.002633 36 H 3.361493 3.016072 5.347729 4.144493 3.856231 37 H 4.532279 4.639151 4.297100 5.493858 5.581746 38 H 4.018294 2.897638 4.945039 5.073160 4.216862 39 H 3.347142 1.082491 6.631370 3.863881 2.145305 40 H 2.150119 3.863748 8.637159 1.082366 3.407048 41 H 3.833835 2.163779 8.934067 3.395327 1.083100 42 H 3.711114 4.810497 7.082691 4.396843 5.373129 43 H 7.574984 8.343807 2.209195 8.910938 9.590543 44 H 5.775781 4.881643 7.971010 6.339251 5.513394 45 H 9.244668 9.555665 2.738128 10.608528 10.890635 46 H 7.344143 6.628508 2.670668 8.604211 7.990007 47 H 11.246487 11.188696 4.651204 12.611124 12.563080 48 H 9.763933 8.836350 4.628264 10.997754 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064801 8.843783 0.000000 24 C 7.802291 2.535992 9.801303 0.000000 25 C 2.091251 7.685071 5.607220 7.944929 0.000000 26 C 8.860793 3.022858 11.099308 1.399540 9.080867 27 C 7.936738 3.768111 9.760556 1.398756 7.720592 28 C 9.888763 4.404176 12.203767 2.419884 9.895952 29 C 9.067146 4.948839 10.994795 2.420109 8.659349 30 C 9.984995 5.207662 12.159769 2.794542 9.706813 31 C 11.210580 6.617581 13.435054 4.228140 10.781408 32 H 4.949354 4.215000 4.827113 5.691298 6.038682 33 H 3.193493 3.840120 6.118094 4.646324 3.874322 34 H 2.645577 4.612649 5.095255 6.041771 4.138877 35 H 6.409985 4.863144 5.732633 4.903168 6.530395 36 H 6.161593 5.777403 4.325835 6.400538 6.584987 37 H 7.010161 4.625224 5.933991 5.362618 7.595336 38 H 3.695424 5.686343 5.117756 5.629164 3.157133 39 H 4.696120 7.296701 3.367186 7.442495 4.277549 40 H 5.036532 8.496836 2.160048 9.970509 6.306294 41 H 5.777100 9.441138 2.140363 9.855001 5.525644 42 H 1.080579 6.939700 5.170034 8.183447 3.150172 43 H 7.619117 1.079313 9.814887 2.940430 8.493801 44 H 3.135821 8.508932 6.193711 8.515189 1.080719 45 H 9.031174 2.725893 11.340424 2.160180 9.479241 46 H 7.315749 4.032305 8.856790 2.142823 6.986980 47 H 10.751065 5.063625 13.193139 3.402070 10.820734 48 H 9.376318 5.889389 11.147959 3.402579 8.736754 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806129 6.143113 8.073154 7.520617 8.388543 33 H 5.737206 4.932073 6.831389 6.168531 7.019944 34 H 7.075896 6.483968 8.289689 7.789184 8.607677 35 H 6.228307 4.705105 7.171087 5.890023 7.028788 36 H 7.682929 6.378129 8.743789 7.617279 8.718054 37 H 6.505410 5.571032 7.606659 6.820961 7.747069 38 H 6.959872 5.265325 7.809272 6.338664 7.541526 39 H 8.828319 7.042244 9.714196 8.117324 9.400684 40 H 11.134242 10.228509 12.370563 11.558864 12.568281 41 H 11.231748 9.510614 12.167571 10.591843 11.879307 42 H 9.171232 8.481454 10.279434 9.667265 10.508043 43 H 2.911883 4.308456 4.245223 5.306969 5.283361 44 H 9.651418 8.140412 10.355406 8.957680 10.039778 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339424 3.261688 0.000000 34 H 9.971760 2.607932 1.776995 0.000000 35 H 8.275544 3.056799 4.260233 4.741853 0.000000 36 H 10.002460 2.497681 4.720024 4.531789 1.773557 37 H 9.062133 2.474144 4.856481 4.875072 1.772128 38 H 8.709849 4.038314 2.607912 3.470403 3.481976 39 H 10.552870 4.316414 4.532601 4.583812 3.554046 40 H 13.930721 4.477539 6.132899 4.634443 6.440777 41 H 13.029256 5.793651 6.596469 6.109979 5.567833 42 H 11.779972 4.913418 3.572566 2.544427 6.844854 43 H 6.622368 5.148459 4.681884 5.396946 5.917520 44 H 11.016897 6.969719 4.771448 5.191002 7.127654 45 H 4.579730 6.834839 5.941235 7.096663 6.686500 46 H 4.594104 5.578128 4.441399 5.976055 3.856738 47 H 2.673828 8.949024 7.719937 9.129484 8.186901 48 H 2.673286 8.049722 6.655030 8.309765 6.110546 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983788 4.816383 0.000000 39 H 3.172099 4.713907 2.411616 0.000000 40 H 4.945661 6.135937 6.050707 4.946158 0.000000 41 H 4.526613 6.290918 4.766492 2.496798 4.293170 42 H 6.431128 7.187126 4.525689 5.368890 4.686339 43 H 6.811405 5.584009 6.681919 8.357024 9.336748 44 H 7.267928 8.342358 3.680388 4.659993 7.120943 45 H 7.986507 6.708124 7.486754 9.330552 11.168732 46 H 5.555008 4.968956 4.350150 6.025471 9.475601 47 H 9.725698 8.515247 8.840242 10.770731 13.271301 48 H 7.866982 7.239354 6.419438 8.091024 11.901725 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485734 7.604725 0.000000 44 H 5.789367 4.165970 9.320104 0.000000 45 H 11.665542 9.218113 2.251075 10.132433 0.000000 46 H 8.494196 7.927677 4.779863 7.380430 4.288989 47 H 13.217128 11.093165 4.694040 11.288018 2.451718 48 H 10.537399 10.067742 6.327530 8.914685 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745624 0.0626626 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718354035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2839 2507. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1635 758. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000710 -0.000003502 -0.000002315 2 9 0.000000553 -0.000002546 -0.000000409 3 9 -0.000000090 0.000001707 0.000000538 4 8 -0.000000112 0.000001929 0.000000829 5 7 0.000000621 -0.000000923 0.000003351 6 7 -0.000000089 -0.000000298 -0.000001683 7 7 -0.000000149 0.000000235 0.000004174 8 7 0.000000071 -0.000001208 0.000006506 9 7 -0.000000417 0.000002532 -0.000000865 10 6 -0.000000230 0.000000355 0.000000101 11 6 0.000000141 -0.000000586 -0.000001785 12 6 0.000000209 -0.000001364 0.000001791 13 6 -0.000000096 0.000000508 0.000000341 14 6 -0.000000167 0.000001201 -0.000003255 15 6 0.000000468 -0.000001322 -0.000002031 16 6 -0.000000034 -0.000000804 -0.000000130 17 6 -0.000000565 0.000002250 0.000000589 18 6 0.000000285 -0.000001454 -0.000001923 19 6 0.000000342 -0.000000473 0.000000194 20 6 -0.000000456 0.000002722 0.000000813 21 6 -0.000000277 -0.000001992 0.000004525 22 6 0.000000706 -0.000003210 -0.000002377 23 6 -0.000000644 0.000001293 0.000000185 24 6 0.000000205 -0.000000548 -0.000001631 25 6 -0.000000132 0.000000281 0.000006122 26 6 0.000000456 -0.000001602 -0.000002027 27 6 -0.000000162 0.000001340 -0.000001424 28 6 0.000000175 -0.000000822 -0.000001731 29 6 -0.000000471 0.000001975 -0.000000827 30 6 -0.000000123 0.000001072 -0.000001391 31 6 -0.000000491 0.000001786 -0.000000919 32 1 0.000000337 -0.000001416 -0.000002219 33 1 0.000000286 -0.000001700 0.000001545 34 1 0.000000526 -0.000002671 0.000001159 35 1 -0.000000393 0.000002304 -0.000002731 36 1 -0.000000258 0.000001814 -0.000003083 37 1 -0.000000090 0.000000820 -0.000004552 38 1 -0.000000464 0.000001706 0.000002073 39 1 -0.000000684 0.000003375 0.000000983 40 1 0.000000277 -0.000001561 -0.000000272 41 1 -0.000000847 0.000004077 0.000001061 42 1 0.000000569 -0.000003272 0.000004219 43 1 0.000000921 -0.000004336 -0.000002598 44 1 -0.000000435 0.000001442 0.000007057 45 1 0.000000646 -0.000002943 -0.000002615 46 1 -0.000000324 0.000001964 -0.000000766 47 1 0.000000368 -0.000001564 -0.000002161 48 1 -0.000000671 0.000003428 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007057 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000076 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 3.27D-11 DEPred=-3.49D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.64320533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44699 0.55301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64326 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 -0.00000 1.87535 A24 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94260 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 -0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 -0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 0.00000 2.16108 A42 2.13099 0.00000 -0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 0.00000 -0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 -0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 -0.00000 0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 -0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 -0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 -0.00000 -0.00000 -0.00000 0.00661 D2 3.12055 0.00000 0.00000 0.00000 0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 0.00000 0.00000 0.00000 0.00000 3.13182 D5 -2.81662 -0.00000 -0.00000 -0.00000 -0.00001 -2.81662 D6 -0.73524 -0.00000 -0.00001 -0.00000 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-3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.439315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737068 2.564738 2 9 0 -3.544776 -1.107361 1.738460 3 9 0 -7.011344 -1.099630 -1.401414 4 8 0 -0.866043 0.263482 -1.274692 5 7 0 -2.120259 2.042331 0.700325 6 7 0 1.542523 -1.025597 0.240072 7 7 0 -1.828650 2.733624 -0.426335 8 7 0 -3.467586 3.764083 0.718037 9 7 0 8.636029 0.981160 -1.648116 10 6 0 -1.556168 -0.220560 -0.145400 11 6 0 -0.890704 -1.571308 0.260469 12 6 0 -1.423958 0.804105 1.004485 13 6 0 -3.034905 -0.459612 -0.480260 14 6 0 -0.808302 -2.532562 -0.929244 15 6 0 0.475831 -1.395613 0.874111 16 6 0 -3.959173 -0.888793 0.467919 17 6 0 -3.520969 -0.258244 -1.770969 18 6 0 2.648811 -0.981802 1.064800 19 6 0 -5.295036 -1.111721 0.193889 20 6 0 -4.854973 -0.468483 -2.098799 21 6 0 -3.099371 2.671310 1.364257 22 6 0 2.405622 -1.334667 2.360994 23 6 0 -5.718576 -0.891585 -1.105072 24 6 0 3.945437 -0.568350 0.497400 25 6 0 -2.664428 3.753307 -0.371668 26 6 0 5.125023 -0.624088 1.248520 27 6 0 4.006327 -0.107642 -0.821903 28 6 0 6.332202 -0.226211 0.702663 29 6 0 5.208911 0.291864 -1.378925 30 6 0 6.379046 0.234992 -0.616896 31 6 0 7.627757 0.647643 -1.187547 32 1 0 -1.534388 -2.011845 1.025336 33 1 0 -0.367356 1.031240 1.152862 34 1 0 -1.840869 0.414384 1.931295 35 1 0 -0.152130 -2.126619 -1.698671 36 1 0 -1.796700 -2.698740 -1.361667 37 1 0 -0.410326 -3.496116 -0.604024 38 1 0 -1.061904 1.216692 -1.354009 39 1 0 -2.822825 0.065043 -2.532460 40 1 0 -5.975419 -1.444166 0.967244 41 1 0 -5.224030 -0.310143 -3.104698 42 1 0 -3.501627 2.306761 2.298572 43 1 0 3.091893 -1.375267 3.193040 44 1 0 -2.689574 4.510784 -1.142090 45 1 0 5.107741 -0.987345 2.269368 46 1 0 3.094588 -0.066019 -1.404024 47 1 0 7.240182 -0.273829 1.292379 48 1 0 5.246036 0.648999 -2.401574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621152 4.258393 6.295939 0.000000 5 N 5.098855 3.609367 6.181581 2.939057 0.000000 6 N 2.557018 5.304005 8.710258 3.123689 4.799999 7 N 5.965156 4.731236 6.519581 2.783510 1.353620 8 N 7.173637 4.977769 6.380125 4.795123 2.186329 9 N 9.344851 12.814166 15.787046 9.536451 11.060696 10 C 3.868215 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690268 2.947930 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913774 14 C 3.907562 4.078742 6.383883 2.817894 5.030543 15 C 1.746420 4.122556 7.830926 3.028296 4.311535 16 C 5.224232 1.354168 3.585332 3.732543 3.468011 17 C 6.263107 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231381 9.970691 4.402063 5.658820 19 C 6.523384 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352579 4.138416 4.649510 21 C 5.974334 3.823188 6.096922 4.213009 1.339807 22 C 1.715954 5.987191 10.143481 5.145492 5.886045 23 C 7.484979 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611442 11.132780 5.194478 6.606776 25 C 7.101061 5.371568 6.595987 4.028463 2.091107 26 C 4.702330 8.697069 12.431399 6.561041 7.739794 27 C 4.972723 8.035798 11.077407 4.907417 6.668929 28 C 6.075434 9.970155 13.536624 7.480940 8.751592 29 C 6.288948 9.396966 12.299244 6.075915 7.816914 30 C 6.760021 10.287461 13.479585 7.274945 8.788613 31 C 8.189623 11.681911 14.744557 8.502930 10.026616 32 H 2.768343 2.316959 6.059562 3.303623 4.109163 33 H 3.302337 3.874602 7.430175 2.594448 2.073587 34 H 3.426753 2.292639 6.335061 3.354312 2.059989 35 H 4.375186 4.935869 6.942037 2.530219 5.197004 36 H 4.777780 3.898595 5.454469 3.106195 5.180179 37 H 3.805479 4.584557 7.067701 3.846043 5.941345 38 H 5.231090 4.596656 6.384624 0.976351 2.453994 39 H 6.480290 4.487371 4.492150 2.334599 3.854110 40 H 6.918752 2.572204 2.608139 5.835071 5.204725 41 H 8.358692 5.187642 2.592095 4.761303 5.444789 42 H 5.873653 3.460031 6.132822 4.887690 2.128966 43 H 2.451548 6.799482 11.102268 6.189619 6.712684 44 H 8.037845 6.371224 7.086726 4.624113 3.132391 45 H 4.431610 8.669621 12.663312 7.057693 7.992798 46 H 4.903114 7.418946 10.158652 3.976418 6.005668 47 H 6.773650 10.826315 14.527369 8.519944 9.660899 48 H 7.111388 9.874364 12.421811 6.227038 8.113288 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947711 2.248898 0.000000 9 N 7.609872 10.680515 12.642818 0.000000 10 C 3.224680 2.979996 4.502935 10.372231 0.000000 11 C 2.493755 4.459135 5.942734 10.045717 1.559517 12 C 3.568214 2.435994 3.608314 10.405335 1.545850 13 C 4.668198 3.413900 4.411658 11.817378 1.534908 14 C 3.027312 5.387647 7.030865 10.102396 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508111 4.296594 4.685453 12.907883 2.568488 17 C 5.502006 3.690970 4.730446 12.220631 2.550360 18 C 1.380567 6.006291 7.749450 6.860023 4.441387 19 C 6.838258 5.214134 5.233332 14.207313 3.858552 20 C 6.834373 4.712670 5.270106 13.576146 3.841790 21 C 6.039710 2.196551 1.321868 12.233177 3.608802 22 C 2.310579 6.499943 7.949285 7.762345 4.818612 23 C 7.385860 5.360443 5.483240 14.486434 4.323990 24 C 2.459530 6.715385 8.589037 5.385711 5.549937 25 C 6.396139 1.319570 1.353749 11.705317 4.131713 26 C 3.743325 7.901452 9.662835 4.826437 6.836970 27 C 2.835623 6.502017 8.556930 4.827242 5.604619 28 C 4.877912 8.754128 10.581045 3.505928 7.933827 29 C 4.218916 7.509786 9.577847 3.506099 6.895684 30 C 5.071038 8.581710 10.544794 2.591169 7.962251 31 C 6.470540 9.713619 11.681185 1.157571 9.283551 32 H 3.325163 4.971259 6.098609 10.933564 2.140047 33 H 2.951509 2.743603 4.155590 9.429153 2.160037 34 H 4.047360 3.307180 3.916463 11.085974 2.190176 35 H 2.800504 5.296369 7.178655 9.321620 2.831436 36 H 4.063913 5.512390 6.991788 11.066416 2.771017 37 H 3.260304 6.391625 7.987813 10.147545 3.500365 38 H 3.788403 1.936379 4.070612 9.705250 1.941835 39 H 5.285140 3.541959 4.966321 11.529384 2.717360 40 H 7.564617 6.049106 5.785947 15.040503 4.718577 41 H 7.581926 5.288359 5.856424 13.996083 4.713669 42 H 6.386352 3.225862 2.150125 12.831846 4.018105 43 H 3.353033 7.361699 8.692832 7.728324 5.838064 44 H 7.104403 2.100426 2.150102 11.873652 4.966247 45 H 4.102473 8.320214 9.925671 5.627656 7.129288 46 H 2.456165 5.747360 7.888913 5.644797 4.820534 47 H 5.842587 9.707856 11.458224 3.488538 8.913238 48 H 4.847533 7.635340 9.765394 3.488565 7.219171 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447533 5.913080 4.281669 2.220235 19 C 4.428747 4.394622 2.447022 4.838492 5.817749 20 C 4.743184 4.798095 2.435651 4.690824 6.173754 21 C 4.908805 2.534344 3.634429 6.131022 5.437111 22 C 3.915862 4.591313 6.199821 4.752886 2.436930 23 C 5.063109 5.076350 2.789100 5.180204 6.522414 24 C 4.944727 5.565175 7.049313 5.337740 3.586703 25 C 5.647762 3.482865 4.230571 6.577860 6.158292 26 C 6.169477 6.707342 8.342671 6.602217 4.727623 27 C 5.224439 5.801291 7.058296 5.391883 4.123073 28 C 7.360379 7.830113 9.444388 7.679138 5.974443 29 C 6.585160 7.066682 8.326633 6.662315 5.506887 30 C 7.541999 7.989971 9.440530 7.708104 6.303167 31 C 8.921024 9.314668 10.743306 9.019285 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829344 4.234781 3.124232 35 H 2.166123 4.184942 3.545959 1.089664 2.747346 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781751 3.762085 39 H 3.769773 3.874664 2.128794 3.657343 4.961791 40 H 5.135175 5.076603 3.422168 5.610737 6.452104 41 H 5.629617 5.706792 3.420859 5.400963 7.035451 42 H 5.100021 2.872167 3.948742 6.410292 5.617547 43 H 4.949695 5.471047 7.202028 5.791724 3.495944 44 H 6.495764 4.466434 5.026142 7.293367 6.997883 45 H 6.352797 6.890016 8.610554 6.900607 4.854690 46 H 4.573728 5.193774 6.211195 4.641314 3.716935 47 H 8.298168 8.735683 10.428527 8.649599 6.869483 48 H 7.048107 7.490936 8.572890 6.996077 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770545 4.311575 6.817367 4.527917 4.993315 22 C 6.655310 7.304539 1.365202 8.002886 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809537 1.474491 9.261410 9.175916 25 C 4.891867 4.334080 7.260523 5.559537 5.060136 26 C 9.121514 9.165387 2.508652 10.484639 10.527539 27 C 8.106974 7.588385 2.483274 9.410386 8.960095 28 C 10.315353 10.158979 3.777489 11.672002 11.535153 29 C 9.426481 8.755976 3.761400 10.713389 10.118207 30 C 10.455548 9.979251 4.268880 11.779440 11.353154 31 C 11.805005 11.200674 5.702460 13.114965 12.565614 32 H 2.729751 3.852394 4.308329 3.955250 4.813364 33 H 4.129991 4.489636 3.627307 5.458383 5.741182 34 H 2.885645 4.120913 4.780939 4.156783 5.109397 35 H 4.551912 3.852937 4.097883 5.573265 5.002624 36 H 3.361485 3.016065 5.347727 4.144483 3.856221 37 H 4.532274 4.639145 4.297100 5.493851 5.581738 38 H 4.018290 2.897636 4.945039 5.073156 4.216859 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711092 4.810488 7.082707 4.396820 5.373118 43 H 7.574989 8.343804 2.209195 8.910945 9.590542 44 H 5.775763 4.881632 7.971023 6.339230 5.513379 45 H 9.244667 9.555655 2.738130 10.608528 10.890628 46 H 7.344159 6.628513 2.670667 8.604221 7.990007 47 H 11.246487 11.188687 4.651205 12.611124 12.563071 48 H 9.763947 8.836352 4.628265 10.997762 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064784 8.843785 0.000000 24 C 7.802317 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607202 7.944955 0.000000 26 C 8.860795 3.022856 11.099305 1.399540 9.080866 27 C 7.936801 3.768113 9.760558 1.398756 7.720661 28 C 9.888776 4.404176 12.203764 2.419884 9.895963 29 C 9.067214 4.948841 10.994795 2.420110 8.659424 30 C 9.985039 5.207663 12.159767 2.794542 9.706858 31 C 11.210629 6.617582 13.435052 4.228139 10.781460 32 H 4.949341 4.215001 4.827116 5.691298 6.038674 33 H 3.193497 3.840118 6.118094 4.646343 3.874323 34 H 2.645576 4.612646 5.095261 6.041784 4.138876 35 H 6.409983 4.863144 5.732624 4.903161 6.530398 36 H 6.161578 5.777405 4.325824 6.400534 6.584979 37 H 7.010152 4.625230 5.933982 5.362613 7.595333 38 H 3.695424 5.686336 5.117753 5.629169 3.157134 39 H 4.696116 7.296694 3.367186 7.442487 4.277546 40 H 5.036508 8.496845 2.160048 9.970516 6.306272 41 H 5.777092 9.441135 2.140363 9.854993 5.525634 42 H 1.080579 6.939704 5.170017 8.183475 3.150172 43 H 7.619120 1.079313 9.814890 2.940430 8.493800 44 H 3.135821 8.508932 6.193691 8.515216 1.080719 45 H 9.031150 2.725890 11.340421 2.160180 9.479212 46 H 7.315838 4.032307 8.856793 2.142823 6.987079 47 H 10.751064 5.063624 13.193135 3.402070 10.820729 48 H 9.376409 5.889392 11.147961 3.402579 8.736858 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143110 8.073155 7.520614 8.388542 33 H 5.737202 4.932124 6.831393 6.168580 7.019971 34 H 7.075892 6.484004 8.289691 7.789221 8.607697 35 H 6.228313 4.705078 7.171089 5.889997 7.028777 36 H 7.682936 6.378108 8.743792 7.617257 8.718044 37 H 6.505425 5.571001 7.606667 6.820931 7.747057 38 H 6.959863 5.265355 7.809268 6.338694 7.541538 39 H 8.828307 7.042240 9.714184 8.117320 9.400676 40 H 11.134246 10.228518 12.370567 11.558873 12.568288 41 H 11.231739 9.510607 12.167560 10.591835 11.879297 42 H 9.171237 8.481514 10.279449 9.667331 10.508087 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651417 8.140483 10.355417 8.957759 10.039825 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339453 3.261686 0.000000 34 H 9.971783 2.607926 1.776995 0.000000 35 H 8.275531 3.056800 4.260239 4.741855 0.000000 36 H 10.002449 2.497682 4.720024 4.531786 1.773557 37 H 9.062120 2.474144 4.856485 4.875069 1.772128 38 H 8.709864 4.038313 2.607909 3.470404 3.481983 39 H 10.552861 4.316416 4.532600 4.583817 3.554040 40 H 13.930727 4.477542 6.132900 4.634447 6.440771 41 H 13.029245 5.793654 6.596469 6.109986 5.567824 42 H 11.780021 4.913402 3.572571 2.544426 6.844848 43 H 6.622369 5.148461 4.681881 5.396943 5.917521 44 H 11.016953 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834844 5.941209 7.096642 6.686518 46 H 4.594104 5.578122 4.441474 5.976108 3.856692 47 H 2.673828 8.949028 7.719929 9.129476 8.186910 48 H 2.673286 8.049718 6.655095 8.309814 6.110510 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172095 4.713901 2.411615 0.000000 40 H 4.945651 6.135930 6.050703 4.946158 0.000000 41 H 4.526604 6.290909 4.766490 2.496798 4.293169 42 H 6.431109 7.187113 4.525689 5.368886 4.686313 43 H 6.811408 5.584015 6.681911 8.357017 9.336758 44 H 7.267921 8.342357 3.680389 4.659989 7.120919 45 H 7.986526 6.708157 7.486732 9.330539 11.168735 46 H 5.554972 4.968902 4.350204 6.025473 9.475612 47 H 9.725708 8.515266 8.840229 10.770717 13.271304 48 H 7.866950 7.239309 6.419484 8.091024 11.901736 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485731 7.604730 0.000000 44 H 5.789354 4.165970 9.320102 0.000000 45 H 11.665534 9.218092 2.251066 10.132403 0.000000 46 H 8.494191 7.927759 4.779868 7.380533 4.288990 47 H 13.217117 11.093167 4.694037 11.288012 2.451717 48 H 10.537391 10.067828 6.327534 8.914796 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719070553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3497. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2845 2652. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3497. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3498 3071. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000717 -0.000003592 -0.000002381 2 9 0.000000512 -0.000002528 -0.000000496 3 9 -0.000000310 0.000001685 0.000000473 4 8 -0.000000287 0.000001700 0.000000698 5 7 0.000000386 -0.000001192 0.000003345 6 7 0.000000102 -0.000000321 -0.000001603 7 7 -0.000000313 0.000000613 0.000004270 8 7 0.000000263 -0.000001097 0.000006053 9 7 -0.000000605 0.000002484 -0.000000763 10 6 0.000000011 0.000000082 0.000000186 11 6 0.000000172 -0.000000465 -0.000001799 12 6 0.000000236 -0.000001546 0.000001640 13 6 -0.000000014 0.000000546 0.000000406 14 6 -0.000000177 0.000001251 -0.000003110 15 6 0.000000302 -0.000001166 -0.000002046 16 6 0.000000155 -0.000000842 0.000000135 17 6 -0.000000579 0.000002305 0.000000508 18 6 0.000000466 -0.000001379 -0.000001933 19 6 -0.000000025 -0.000000454 -0.000000128 20 6 -0.000000560 0.000002698 0.000000792 21 6 0.000000012 -0.000001741 0.000004665 22 6 0.000000695 -0.000003159 -0.000002534 23 6 -0.000000216 0.000001314 0.000000471 24 6 0.000000082 -0.000000617 -0.000001702 25 6 -0.000000302 0.000000334 0.000006196 26 6 0.000000188 -0.000001623 -0.000002185 27 6 -0.000000235 0.000001199 -0.000000929 28 6 0.000000213 -0.000000901 -0.000001696 29 6 -0.000000638 0.000002090 -0.000000990 30 6 -0.000000306 0.000000962 -0.000001136 31 6 0.000000160 0.000002012 -0.000001260 32 1 0.000000305 -0.000001494 -0.000002230 33 1 0.000000301 -0.000001625 0.000001621 34 1 0.000000472 -0.000002755 0.000001243 35 1 -0.000000374 0.000002307 -0.000002782 36 1 -0.000000306 0.000001781 -0.000003126 37 1 -0.000000041 0.000000789 -0.000004588 38 1 -0.000000443 0.000001821 0.000002086 39 1 -0.000000660 0.000003368 0.000000944 40 1 0.000000331 -0.000001542 -0.000000258 41 1 -0.000000789 0.000004077 0.000001107 42 1 0.000000547 -0.000003357 0.000004334 43 1 0.000000889 -0.000004337 -0.000002582 44 1 -0.000000441 0.000001397 0.000007106 45 1 0.000000678 -0.000003046 -0.000002628 46 1 -0.000000341 0.000002065 -0.000000789 47 1 0.000000405 -0.000001627 -0.000002207 48 1 -0.000000637 0.000003526 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007106 RMS 0.000001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000088 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -4.64D-11 DEPred=-3.44D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.79261532D-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: 0.37038 0.62962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 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 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.125798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737075 2.564740 2 9 0 -3.544775 -1.107352 1.738465 3 9 0 -7.011346 -1.099630 -1.401406 4 8 0 -0.866043 0.263472 -1.274697 5 7 0 -2.120252 2.042332 0.700314 6 7 0 1.542522 -1.025599 0.240075 7 7 0 -1.828643 2.733620 -0.426350 8 7 0 -3.467575 3.764088 0.718020 9 7 0 8.636023 0.981181 -1.648109 10 6 0 -1.556167 -0.220564 -0.145402 11 6 0 -0.890705 -1.571312 0.260472 12 6 0 -1.423955 0.804106 1.004479 13 6 0 -3.034905 -0.459615 -0.480259 14 6 0 -0.808305 -2.532570 -0.929236 15 6 0 0.475830 -1.395616 0.874114 16 6 0 -3.959173 -0.888789 0.467923 17 6 0 -3.520970 -0.258252 -1.770969 18 6 0 2.648810 -0.981805 1.064801 19 6 0 -5.295037 -1.111716 0.193896 20 6 0 -4.854975 -0.468490 -2.098796 21 6 0 -3.099362 2.671317 1.364245 22 6 0 2.405622 -1.334672 2.360996 23 6 0 -5.718577 -0.891585 -1.105066 24 6 0 3.945435 -0.568350 0.497402 25 6 0 -2.664418 3.753305 -0.371686 26 6 0 5.125026 -0.624120 1.248511 27 6 0 4.006318 -0.107605 -0.821888 28 6 0 6.332204 -0.226238 0.702655 29 6 0 5.208901 0.291907 -1.378909 30 6 0 6.379041 0.235002 -0.616891 31 6 0 7.627751 0.647659 -1.187541 32 1 0 -1.534390 -2.011844 1.025342 33 1 0 -0.367351 1.031239 1.152854 34 1 0 -1.840865 0.414390 1.931290 35 1 0 -0.152133 -2.126631 -1.698665 36 1 0 -1.796704 -2.698748 -1.361658 37 1 0 -0.410331 -3.496123 -0.604012 38 1 0 -1.061901 1.216682 -1.354018 39 1 0 -2.822827 0.065030 -2.532461 40 1 0 -5.975419 -1.444156 0.967253 41 1 0 -5.224032 -0.310153 -3.104695 42 1 0 -3.501618 2.306774 2.298562 43 1 0 3.091894 -1.375272 3.193041 44 1 0 -2.689563 4.510778 -1.142112 45 1 0 5.107750 -0.987409 2.269347 46 1 0 3.094574 -0.065958 -1.404001 47 1 0 7.240189 -0.273882 1.292361 48 1 0 5.246020 0.649071 -2.401548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621156 4.258393 6.295939 0.000000 5 N 5.098862 3.609367 6.181581 2.939056 0.000000 6 N 2.557018 5.304003 8.710257 3.123687 4.799993 7 N 5.965163 4.731236 6.519581 2.783509 1.353620 8 N 7.173644 4.977770 6.380128 4.795123 2.186329 9 N 9.344851 12.814160 15.787044 9.536445 11.060677 10 C 3.868219 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842351 12 C 3.690275 2.947929 6.374279 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913774 14 C 3.907559 4.078743 6.383884 2.817894 5.030543 15 C 1.746420 4.122555 7.830926 3.028297 4.311535 16 C 5.224233 1.354168 3.585332 3.732544 3.468011 17 C 6.263109 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231379 9.970690 4.402062 5.658817 19 C 6.523384 2.334337 2.343256 4.864555 4.503747 20 C 7.400926 4.104795 2.352578 4.138416 4.649511 21 C 5.974342 3.823189 6.096924 4.213009 1.339807 22 C 1.715954 5.987190 10.143481 5.145495 5.886048 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981275 7.611439 11.132779 5.194475 6.606768 25 C 7.101068 5.371569 6.595989 4.028463 2.091107 26 C 4.702330 8.697070 12.431399 6.561044 7.739803 27 C 4.972723 8.035789 11.077403 4.907405 6.668897 28 C 6.075434 9.970154 13.536624 7.480942 8.751596 29 C 6.288947 9.396956 12.299240 6.075904 7.816882 30 C 6.760020 10.287456 13.479583 7.274940 8.788598 31 C 8.189622 11.681905 14.744555 8.502925 10.026598 32 H 2.768343 2.316959 6.059561 3.303623 4.109163 33 H 3.302344 3.874601 7.430175 2.594448 2.073587 34 H 3.426760 2.292638 6.335060 3.354312 2.059989 35 H 4.375184 4.935870 6.942038 2.530219 5.197004 36 H 4.777778 3.898597 5.454470 3.106194 5.180179 37 H 3.805473 4.584557 7.067702 3.846043 5.941345 38 H 5.231095 4.596656 6.384625 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334599 3.854111 40 H 6.918752 2.572204 2.608139 5.835071 5.204725 41 H 8.358693 5.187642 2.592095 4.761303 5.444789 42 H 5.873661 3.460033 6.132825 4.887691 2.128966 43 H 2.451549 6.799481 11.102268 6.189622 6.712687 44 H 8.037852 6.371224 7.086728 4.624113 3.132391 45 H 4.431610 8.669626 12.663313 7.057701 7.992822 46 H 4.903114 7.418932 10.158647 3.976397 6.005617 47 H 6.773650 10.826317 14.527370 8.519949 9.660913 48 H 7.111387 9.874351 12.421805 6.227021 8.113242 6 7 8 9 10 6 N 0.000000 7 N 5.093192 0.000000 8 N 6.947705 2.248898 0.000000 9 N 7.609873 10.680495 12.642793 0.000000 10 C 3.224677 2.979996 4.502935 10.372225 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568209 2.435994 3.608315 10.405322 1.545850 13 C 4.668196 3.413901 4.411659 11.817373 1.534908 14 C 3.027315 5.387647 7.030865 10.102403 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508110 4.296595 4.685454 12.907878 2.568488 17 C 5.502005 3.690971 4.730448 12.220628 2.550361 18 C 1.380567 6.006288 7.749446 6.860023 4.441386 19 C 6.838257 5.214134 5.233334 14.207309 3.858552 20 C 6.834373 4.712671 5.270109 13.576144 3.841790 21 C 6.039705 2.196551 1.321868 12.233155 3.608803 22 C 2.310579 6.499946 7.949287 7.762344 4.818614 23 C 7.385860 5.360443 5.483242 14.486431 4.323990 24 C 2.459529 6.715378 8.589028 5.385711 5.549934 25 C 6.396133 1.319570 1.353749 11.705293 4.131713 26 C 3.743323 7.901462 9.662846 4.826437 6.836972 27 C 2.835625 6.501983 8.556891 4.827242 5.604607 28 C 4.877911 8.754133 10.581049 3.505928 7.933828 29 C 4.218918 7.509751 9.577806 3.506099 6.895673 30 C 5.071038 8.581694 10.544775 2.591169 7.962246 31 C 6.470541 9.713601 11.681162 1.157571 9.283545 32 H 3.325163 4.971260 6.098610 10.933565 2.140047 33 H 2.951502 2.743603 4.155590 9.429138 2.160037 34 H 4.047356 3.307180 3.916463 11.085961 2.190176 35 H 2.800507 5.296368 7.178655 9.321627 2.831436 36 H 4.063915 5.512390 6.991790 11.066423 2.771017 37 H 3.260308 6.391625 7.987814 10.147557 3.500365 38 H 3.788400 1.936379 4.070612 9.705240 1.941835 39 H 5.285139 3.541959 4.966322 11.529381 2.717360 40 H 7.564615 6.049106 5.785949 15.040499 4.718577 41 H 7.581926 5.288360 5.856427 13.996082 4.713669 42 H 6.386347 3.225862 2.150125 12.831825 4.018106 43 H 3.353033 7.361703 8.692835 7.728322 5.838066 44 H 7.104397 2.100426 2.150102 11.873626 4.966247 45 H 4.102470 8.320240 9.925701 5.627656 7.129295 46 H 2.456168 5.747304 7.888854 5.644798 4.820515 47 H 5.842585 9.707871 11.458241 3.488538 8.913242 48 H 4.847534 7.635287 9.765335 3.488565 7.219155 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818644 4.482311 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447531 5.913079 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838493 5.817748 20 C 4.743184 4.798095 2.435651 4.690825 6.173754 21 C 4.908806 2.534344 3.634430 6.131023 5.437110 22 C 3.915862 4.591315 6.199822 4.752885 2.436931 23 C 5.063109 5.076350 2.789100 5.180205 6.522414 24 C 4.944726 5.565169 7.049311 5.337742 3.586703 25 C 5.647762 3.482865 4.230572 6.577860 6.158292 26 C 6.169475 6.707349 8.342672 6.602210 4.727622 27 C 5.224440 5.801266 7.058288 5.391898 4.123074 28 C 7.360378 7.830115 9.444389 7.679134 5.974442 29 C 6.585161 7.066658 8.326625 6.662330 5.506887 30 C 7.541999 7.989960 9.440526 7.708110 6.303167 31 C 8.921024 9.314655 10.743302 9.019291 7.718508 32 H 1.092440 2.818192 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584236 34 H 2.763593 1.088427 2.829344 4.234781 3.124231 35 H 2.166123 4.184942 3.545960 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781751 3.762086 39 H 3.769773 3.874664 2.128794 3.657343 4.961792 40 H 5.135175 5.076603 3.422168 5.610738 6.452104 41 H 5.629617 5.706792 3.420859 5.400963 7.035451 42 H 5.100022 2.872168 3.948743 6.410294 5.617547 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026143 7.293367 6.997883 45 H 6.352794 6.890035 8.610559 6.900591 4.854688 46 H 4.573731 5.193735 6.211182 4.641340 3.716937 47 H 8.298166 8.735692 10.428530 8.649591 6.869482 48 H 7.048110 7.490902 8.572879 6.996098 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770547 4.311577 6.817364 4.527918 4.993317 22 C 6.655310 7.304540 1.365202 8.002886 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911155 7.809536 1.474491 9.261408 9.175915 25 C 4.891867 4.334081 7.260520 5.559538 5.060138 26 C 9.121515 9.165389 2.508652 10.484640 10.527540 27 C 8.106966 7.588379 2.483274 9.410380 8.960091 28 C 10.315353 10.158980 3.777489 11.672002 11.535154 29 C 9.426473 8.755970 3.761400 10.713383 10.118203 30 C 10.455544 9.979249 4.268880 11.779436 11.353152 31 C 11.805000 11.200671 5.702460 13.114961 12.565613 32 H 2.729750 3.852393 4.308329 3.955249 4.813363 33 H 4.129990 4.489636 3.627303 5.458383 5.741183 34 H 2.885645 4.120913 4.780936 4.156782 5.109396 35 H 4.551913 3.852938 4.097884 5.573266 5.002625 36 H 3.361486 3.016065 5.347728 4.144485 3.856222 37 H 4.532275 4.639145 4.297101 5.493852 5.581738 38 H 4.018290 2.897636 4.945039 5.073156 4.216859 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711094 4.810490 7.082703 4.396822 5.373120 43 H 7.574990 8.343805 2.209195 8.910945 9.590543 44 H 5.775764 4.881634 7.971020 6.339231 5.513380 45 H 9.244671 9.555659 2.738129 10.608531 10.890631 46 H 7.344147 6.628504 2.670668 8.604212 7.990000 47 H 11.246489 11.188690 4.651204 12.611125 12.563073 48 H 9.763936 8.836344 4.628265 10.997753 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064786 8.843785 0.000000 24 C 7.802309 2.535992 9.801301 0.000000 25 C 2.091251 7.685075 5.607204 7.944946 0.000000 26 C 8.860805 3.022857 11.099306 1.399540 9.080877 27 C 7.936767 3.768112 9.760553 1.398756 7.720623 28 C 9.888780 4.404176 12.203764 2.419884 9.895968 29 C 9.067178 4.948840 10.994790 2.420109 8.659383 30 C 9.985021 5.207662 12.159765 2.794542 9.706839 31 C 11.210609 6.617581 13.435049 4.228139 10.781438 32 H 4.949343 4.215001 4.827115 5.691298 6.038675 33 H 3.193497 3.840121 6.118094 4.646335 3.874323 34 H 2.645576 4.612648 5.095261 6.041778 4.138876 35 H 6.409983 4.863143 5.732626 4.903163 6.530398 36 H 6.161580 5.777404 4.325826 6.400536 6.584980 37 H 7.010153 4.625228 5.933983 5.362617 7.595333 38 H 3.695424 5.686339 5.117753 5.629166 3.157133 39 H 4.696118 7.296696 3.367186 7.442486 4.277547 40 H 5.036509 8.496844 2.160048 9.970513 6.306273 41 H 5.777094 9.441135 2.140363 9.854993 5.525636 42 H 1.080579 6.939706 5.170019 8.183466 3.150172 43 H 7.619122 1.079313 9.814891 2.940429 8.493804 44 H 3.135821 8.508935 6.193692 8.515207 1.080719 45 H 9.031178 2.725892 11.340424 2.160180 9.479242 46 H 7.315784 4.032306 8.856786 2.142823 6.987019 47 H 10.751078 5.063624 13.193136 3.402070 10.820746 48 H 9.376357 5.889390 11.147954 3.402579 8.736798 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143112 8.073154 7.520616 8.388542 33 H 5.737210 4.932094 6.831396 6.168551 7.019957 34 H 7.075898 6.483982 8.289693 7.789199 8.607687 35 H 6.228306 4.705094 7.171085 5.890013 7.028782 36 H 7.682930 6.378121 8.743789 7.617271 8.718049 37 H 6.505415 5.571024 7.606662 6.820953 7.747066 38 H 6.959869 5.265334 7.809271 6.338674 7.541530 39 H 8.828309 7.042235 9.714185 8.117315 9.400674 40 H 11.134247 10.228512 12.370566 11.558866 12.568284 41 H 11.231740 9.510604 12.167561 10.591832 11.879296 42 H 9.171245 8.481482 10.279452 9.667296 10.508070 43 H 2.911882 4.308457 4.245222 5.306970 5.283361 44 H 9.651428 8.140444 10.355422 8.957716 10.039806 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339439 3.261686 0.000000 34 H 9.971771 2.607927 1.776995 0.000000 35 H 8.275538 3.056800 4.260238 4.741854 0.000000 36 H 10.002455 2.497682 4.720024 4.531787 1.773557 37 H 9.062130 2.474144 4.856484 4.875069 1.772128 38 H 8.709854 4.038314 2.607910 3.470404 3.481982 39 H 10.552859 4.316415 4.532600 4.583817 3.554040 40 H 13.930723 4.477542 6.132899 4.634447 6.440772 41 H 13.029244 5.793653 6.596469 6.109986 5.567825 42 H 11.780001 4.913404 3.572571 2.544426 6.844849 43 H 6.622367 5.148461 4.681884 5.396945 5.917519 44 H 11.016929 6.969712 4.771449 5.191000 7.127658 45 H 4.579730 6.834841 5.941232 7.096660 6.686502 46 H 4.594105 5.578126 4.441427 5.976074 3.856723 47 H 2.673828 8.949026 7.719940 9.129485 8.186901 48 H 2.673286 8.049721 6.655055 8.309784 6.110534 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172094 4.713901 2.411615 0.000000 40 H 4.945653 6.135931 6.050703 4.946158 0.000000 41 H 4.526604 6.290909 4.766490 2.496798 4.293169 42 H 6.431112 7.187114 4.525689 5.368888 4.686315 43 H 6.811407 5.584013 6.681914 8.357019 9.336757 44 H 7.267921 8.342357 3.680388 4.659990 7.120920 45 H 7.986511 6.708134 7.486747 9.330543 11.168738 46 H 5.554996 4.968941 4.350167 6.025464 9.475603 47 H 9.725700 8.515253 8.840238 10.770720 13.271305 48 H 7.866971 7.239342 6.419453 8.091015 11.901727 41 42 43 44 45 41 H 0.000000 42 H 6.245815 0.000000 43 H 10.485732 7.604732 0.000000 44 H 5.789356 4.165970 9.320106 0.000000 45 H 11.665536 9.218119 2.251072 10.132434 0.000000 46 H 8.494186 7.927709 4.779864 7.380470 4.288990 47 H 13.217119 11.093180 4.694039 11.288030 2.451718 48 H 10.537387 10.067779 6.327531 8.914732 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721145450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3499 3325. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3036 267. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000781 -0.000003515 -0.000002386 2 9 0.000000499 -0.000002553 -0.000000404 3 9 -0.000000346 0.000001672 0.000000461 4 8 -0.000000338 0.000001715 0.000000754 5 7 0.000000091 -0.000000948 0.000003551 6 7 -0.000000061 -0.000000315 -0.000001724 7 7 -0.000000196 0.000000418 0.000004448 8 7 -0.000000029 -0.000001186 0.000006390 9 7 -0.000000472 0.000002507 -0.000000830 10 6 -0.000000098 0.000000111 0.000000215 11 6 0.000000090 -0.000000440 -0.000001827 12 6 0.000000236 -0.000001478 0.000001641 13 6 -0.000000144 0.000000506 0.000000341 14 6 -0.000000175 0.000001252 -0.000003125 15 6 0.000000383 -0.000001204 -0.000002066 16 6 0.000000226 -0.000000741 -0.000000259 17 6 -0.000000417 0.000002283 0.000000785 18 6 0.000000326 -0.000001409 -0.000001882 19 6 0.000000092 -0.000000479 0.000000028 20 6 -0.000000459 0.000002737 0.000000729 21 6 0.000000312 -0.000002076 0.000004587 22 6 0.000000638 -0.000003250 -0.000002324 23 6 -0.000000323 0.000001283 0.000000492 24 6 0.000000176 -0.000000580 -0.000001721 25 6 -0.000000126 0.000000451 0.000005858 26 6 0.000000403 -0.000001568 -0.000002057 27 6 -0.000000188 0.000001235 -0.000001171 28 6 0.000000212 -0.000000751 -0.000001931 29 6 -0.000000333 0.000002014 -0.000000872 30 6 -0.000000188 0.000001007 -0.000001238 31 6 -0.000000366 0.000001846 -0.000001014 32 1 0.000000346 -0.000001483 -0.000002252 33 1 0.000000267 -0.000001630 0.000001629 34 1 0.000000530 -0.000002716 0.000001171 35 1 -0.000000384 0.000002297 -0.000002772 36 1 -0.000000266 0.000001790 -0.000003109 37 1 -0.000000041 0.000000788 -0.000004591 38 1 -0.000000406 0.000001768 0.000002061 39 1 -0.000000697 0.000003366 0.000000961 40 1 0.000000308 -0.000001555 -0.000000267 41 1 -0.000000826 0.000004080 0.000001076 42 1 0.000000581 -0.000003281 0.000004165 43 1 0.000000896 -0.000004333 -0.000002597 44 1 -0.000000459 0.000001492 0.000007035 45 1 0.000000635 -0.000002963 -0.000002602 46 1 -0.000000375 0.000001981 -0.000000800 47 1 0.000000343 -0.000001560 -0.000002180 48 1 -0.000000660 0.000003416 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007035 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000040 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 7.46D-11 DEPred=-4.13D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.58359911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68565 0.31435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 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=-6.071840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737072 2.564740 2 9 0 -3.544776 -1.107354 1.738463 3 9 0 -7.011344 -1.099632 -1.401411 4 8 0 -0.866043 0.263476 -1.274695 5 7 0 -2.120255 2.042332 0.700319 6 7 0 1.542522 -1.025598 0.240074 7 7 0 -1.828648 2.733622 -0.426345 8 7 0 -3.467579 3.764087 0.718027 9 7 0 8.636025 0.981172 -1.648112 10 6 0 -1.556167 -0.220562 -0.145401 11 6 0 -0.890705 -1.571310 0.260472 12 6 0 -1.423956 0.804107 1.004481 13 6 0 -3.034905 -0.459614 -0.480260 14 6 0 -0.808304 -2.532567 -0.929238 15 6 0 0.475830 -1.395614 0.874114 16 6 0 -3.959173 -0.888790 0.467921 17 6 0 -3.520968 -0.258250 -1.770969 18 6 0 2.648810 -0.981803 1.064801 19 6 0 -5.295037 -1.111718 0.193892 20 6 0 -4.854973 -0.468489 -2.098798 21 6 0 -3.099365 2.671316 1.364250 22 6 0 2.405622 -1.334670 2.360995 23 6 0 -5.718576 -0.891586 -1.105070 24 6 0 3.945435 -0.568350 0.497401 25 6 0 -2.664423 3.753306 -0.371680 26 6 0 5.125025 -0.624111 1.248513 27 6 0 4.006321 -0.107617 -0.821893 28 6 0 6.332204 -0.226231 0.702657 29 6 0 5.208904 0.291893 -1.378914 30 6 0 6.379043 0.234998 -0.616893 31 6 0 7.627753 0.647652 -1.187544 32 1 0 -1.534390 -2.011844 1.025340 33 1 0 -0.367353 1.031240 1.152857 34 1 0 -1.840867 0.414389 1.931292 35 1 0 -0.152133 -2.126626 -1.698667 36 1 0 -1.796703 -2.698746 -1.361660 37 1 0 -0.410329 -3.496120 -0.604015 38 1 0 -1.061903 1.216685 -1.354015 39 1 0 -2.822825 0.065034 -2.532461 40 1 0 -5.975419 -1.444160 0.967248 41 1 0 -5.224030 -0.310152 -3.104697 42 1 0 -3.501620 2.306771 2.298567 43 1 0 3.091894 -1.375270 3.193041 44 1 0 -2.689569 4.510780 -1.142104 45 1 0 5.107748 -0.987390 2.269353 46 1 0 3.094578 -0.065976 -1.404008 47 1 0 7.240188 -0.273867 1.292366 48 1 0 5.246025 0.649048 -2.401556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621154 4.258393 6.295939 0.000000 5 N 5.098860 3.609367 6.181582 2.939057 0.000000 6 N 2.557018 5.304004 8.710257 3.123687 4.799995 7 N 5.965161 4.731235 6.519580 2.783510 1.353620 8 N 7.173642 4.977769 6.380129 4.795124 2.186329 9 N 9.344851 12.814163 15.787045 9.536447 11.060685 10 C 3.868218 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690273 2.947930 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913774 14 C 3.907560 4.078743 6.383883 2.817894 5.030544 15 C 1.746420 4.122556 7.830925 3.028296 4.311535 16 C 5.224234 1.354168 3.585332 3.732543 3.468011 17 C 6.263108 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231380 9.970690 4.402062 5.658819 19 C 6.523385 2.334337 2.343256 4.864555 4.503747 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974339 3.823189 6.096926 4.213010 1.339807 22 C 1.715954 5.987192 10.143481 5.145494 5.886048 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611441 11.132779 5.194476 6.606772 25 C 7.101066 5.371568 6.595989 4.028464 2.091107 26 C 4.702330 8.697071 12.431399 6.561043 7.739801 27 C 4.972723 8.035793 11.077404 4.907409 6.668908 28 C 6.075434 9.970156 13.536624 7.480941 8.751597 29 C 6.288947 9.396960 12.299240 6.075907 7.816893 30 C 6.760021 10.287459 13.479583 7.274942 8.788605 31 C 8.189622 11.681908 14.744555 8.502927 10.026606 32 H 2.768343 2.316959 6.059561 3.303623 4.109163 33 H 3.302342 3.874602 7.430176 2.594448 2.073587 34 H 3.426758 2.292639 6.335062 3.354312 2.059989 35 H 4.375185 4.935870 6.942036 2.530219 5.197004 36 H 4.777778 3.898596 5.454468 3.106195 5.180179 37 H 3.805475 4.584558 7.067701 3.846043 5.941345 38 H 5.231094 4.596655 6.384624 0.976351 2.453994 39 H 6.480291 4.487371 4.492150 2.334599 3.854112 40 H 6.918753 2.572204 2.608139 5.835071 5.204725 41 H 8.358693 5.187642 2.592095 4.761303 5.444790 42 H 5.873658 3.460033 6.132828 4.887691 2.128966 43 H 2.451549 6.799483 11.102269 6.189621 6.712687 44 H 8.037850 6.371223 7.086727 4.624113 3.132391 45 H 4.431610 8.669626 12.663313 7.057699 7.992816 46 H 4.903114 7.418937 10.158648 3.976403 6.005634 47 H 6.773650 10.826318 14.527370 8.519948 9.660910 48 H 7.111387 9.874356 12.421806 6.227027 8.113258 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947707 2.248898 0.000000 9 N 7.609873 10.680504 12.642803 0.000000 10 C 3.224678 2.979996 4.502936 10.372227 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568211 2.435994 3.608315 10.405327 1.545850 13 C 4.668196 3.413900 4.411660 11.817375 1.534908 14 C 3.027314 5.387647 7.030866 10.102400 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508110 4.296594 4.685455 12.907880 2.568488 17 C 5.502005 3.690970 4.730449 12.220628 2.550360 18 C 1.380567 6.006291 7.749448 6.860023 4.441386 19 C 6.838257 5.214133 5.233335 14.207310 3.858552 20 C 6.834372 4.712670 5.270111 13.576144 3.841790 21 C 6.039707 2.196551 1.321868 12.233164 3.608803 22 C 2.310579 6.499947 7.949287 7.762344 4.818614 23 C 7.385859 5.360442 5.483244 14.486432 4.323990 24 C 2.459529 6.715382 8.589032 5.385711 5.549935 25 C 6.396135 1.319570 1.353749 11.705304 4.131714 26 C 3.743323 7.901461 9.662843 4.826437 6.836972 27 C 2.835624 6.501996 8.556905 4.827242 5.604611 28 C 4.877911 8.754134 10.581050 3.505928 7.933828 29 C 4.218917 7.509764 9.577821 3.506099 6.895676 30 C 5.071038 8.581702 10.544783 2.591169 7.962248 31 C 6.470541 9.713610 11.681171 1.157571 9.283547 32 H 3.325163 4.971259 6.098610 10.933565 2.140047 33 H 2.951505 2.743603 4.155590 9.429144 2.160037 34 H 4.047357 3.307180 3.916463 11.085966 2.190176 35 H 2.800506 5.296368 7.178656 9.321625 2.831436 36 H 4.063914 5.512390 6.991790 11.066421 2.771018 37 H 3.260306 6.391625 7.987814 10.147552 3.500365 38 H 3.788402 1.936379 4.070613 9.705245 1.941835 39 H 5.285138 3.541959 4.966324 11.529381 2.717360 40 H 7.564616 6.049105 5.785949 15.040501 4.718577 41 H 7.581925 5.288360 5.856429 13.996081 4.713669 42 H 6.386348 3.225862 2.150125 12.831833 4.018106 43 H 3.353033 7.361703 8.692834 7.728323 5.838066 44 H 7.104400 2.100426 2.150102 11.873638 4.966248 45 H 4.102471 8.320234 9.925692 5.627656 7.129293 46 H 2.456167 5.747323 7.888874 5.644798 4.820521 47 H 5.842586 9.707869 11.458237 3.488538 8.913241 48 H 4.847534 7.635306 9.765355 3.488565 7.219161 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447532 5.913080 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838492 5.817749 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908806 2.534344 3.634431 6.131023 5.437111 22 C 3.915862 4.591315 6.199822 4.752885 2.436931 23 C 5.063108 5.076351 2.789100 5.180203 6.522414 24 C 4.944726 5.565172 7.049312 5.337742 3.586703 25 C 5.647762 3.482865 4.230571 6.577860 6.158292 26 C 6.169475 6.707348 8.342672 6.602212 4.727622 27 C 5.224440 5.801275 7.058291 5.391893 4.123074 28 C 7.360379 7.830116 9.444389 7.679135 5.974443 29 C 6.585161 7.066666 8.326628 6.662325 5.506887 30 C 7.541999 7.989965 9.440528 7.708108 6.303167 31 C 8.921024 9.314660 10.743303 9.019289 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829345 4.234781 3.124231 35 H 2.166123 4.184942 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781751 3.762086 39 H 3.769772 3.874664 2.128794 3.657342 4.961791 40 H 5.135175 5.076603 3.422168 5.610737 6.452104 41 H 5.629617 5.706792 3.420859 5.400961 7.035451 42 H 5.100022 2.872167 3.948745 6.410294 5.617547 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026143 7.293367 6.997884 45 H 6.352795 6.890030 8.610558 6.900596 4.854689 46 H 4.573730 5.193748 6.211185 4.641332 3.716936 47 H 8.298167 8.735691 10.428529 8.649593 6.869482 48 H 7.048109 7.490914 8.572882 6.996091 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770547 4.311578 6.817365 4.527920 4.993319 22 C 6.655311 7.304539 1.365202 8.002887 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809536 1.474491 9.261409 9.175915 25 C 4.891867 4.334082 7.260522 5.559537 5.060138 26 C 9.121515 9.165388 2.508652 10.484640 10.527539 27 C 8.106969 7.588380 2.483274 9.410382 8.960092 28 C 10.315353 10.158979 3.777489 11.672003 11.535153 29 C 9.426476 8.755972 3.761400 10.713385 10.118203 30 C 10.455545 9.979249 4.268880 11.779438 11.353152 31 C 11.805002 11.200672 5.702460 13.114963 12.565613 32 H 2.729751 3.852393 4.308329 3.955250 4.813363 33 H 4.129991 4.489636 3.627305 5.458383 5.741183 34 H 2.885646 4.120914 4.780937 4.156784 5.109397 35 H 4.551911 3.852935 4.097884 5.573265 5.002623 36 H 3.361485 3.016064 5.347728 4.144483 3.856220 37 H 4.532274 4.639144 4.297100 5.493851 5.581737 38 H 4.018290 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711095 4.810492 7.082704 4.396825 5.373123 43 H 7.574990 8.343805 2.209195 8.910946 9.590542 44 H 5.775763 4.881634 7.971023 6.339230 5.513380 45 H 9.244670 9.555658 2.738129 10.608530 10.890629 46 H 7.344151 6.628506 2.670667 8.604214 7.990001 47 H 11.246489 11.188688 4.651205 12.611126 12.563072 48 H 9.763940 8.836346 4.628265 10.997756 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064788 8.843785 0.000000 24 C 7.802312 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607204 7.944950 0.000000 26 C 8.860803 3.022857 11.099306 1.399540 9.080876 27 C 7.936779 3.768112 9.760554 1.398756 7.720637 28 C 9.888780 4.404176 12.203764 2.419884 9.895969 29 C 9.067190 4.948840 10.994791 2.420109 8.659398 30 C 9.985028 5.207662 12.159765 2.794542 9.706848 31 C 11.210617 6.617581 13.435050 4.228140 10.781448 32 H 4.949342 4.215001 4.827115 5.691299 6.038674 33 H 3.193497 3.840121 6.118095 4.646338 3.874323 34 H 2.645576 4.612648 5.095262 6.041781 4.138876 35 H 6.409983 4.863143 5.732624 4.903163 6.530398 36 H 6.161580 5.777404 4.325824 6.400535 6.584980 37 H 7.010153 4.625228 5.933982 5.362615 7.595334 38 H 3.695425 5.686339 5.117752 5.629168 3.157134 39 H 4.696120 7.296695 3.367186 7.442486 4.277548 40 H 5.036510 8.496845 2.160048 9.970514 6.306272 41 H 5.777096 9.441135 2.140363 9.854992 5.525636 42 H 1.080579 6.939705 5.170022 8.183468 3.150172 43 H 7.619122 1.079313 9.814891 2.940430 8.493804 44 H 3.135821 8.508935 6.193692 8.515211 1.080719 45 H 9.031170 2.725891 11.340423 2.160180 9.479234 46 H 7.315802 4.032306 8.856788 2.142823 6.987039 47 H 10.751075 5.063624 13.193136 3.402070 10.820743 48 H 9.376375 5.889391 11.147955 3.402579 8.736819 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520615 8.388542 33 H 5.737208 4.932104 6.831396 6.168561 7.019963 34 H 7.075897 6.483989 8.289693 7.789207 8.607691 35 H 6.228308 4.705089 7.171086 5.890008 7.028781 36 H 7.682932 6.378117 8.743790 7.617267 8.718047 37 H 6.505417 5.571016 7.606662 6.820945 7.747062 38 H 6.959869 5.265342 7.809272 6.338682 7.541534 39 H 8.828308 7.042236 9.714184 8.117315 9.400674 40 H 11.134247 10.228514 12.370567 11.558869 12.568286 41 H 11.231739 9.510604 12.167560 10.591831 11.879295 42 H 9.171243 8.481492 10.279451 9.667307 10.508076 43 H 2.911881 4.308458 4.245222 5.306971 5.283362 44 H 9.651427 8.140459 10.355424 8.957732 10.039815 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339445 3.261686 0.000000 34 H 9.971776 2.607927 1.776995 0.000000 35 H 8.275536 3.056800 4.260238 4.741854 0.000000 36 H 10.002453 2.497681 4.720024 4.531787 1.773557 37 H 9.062126 2.474144 4.856484 4.875069 1.772128 38 H 8.709859 4.038314 2.607910 3.470405 3.481982 39 H 10.552859 4.316415 4.532600 4.583818 3.554038 40 H 13.930725 4.477542 6.132900 4.634448 6.440771 41 H 13.029244 5.793653 6.596469 6.109987 5.567822 42 H 11.780008 4.913404 3.572570 2.544426 6.844849 43 H 6.622368 5.148461 4.681884 5.396945 5.917520 44 H 11.016940 6.969712 4.771449 5.191000 7.127658 45 H 4.579730 6.834842 5.941226 7.096655 6.686508 46 H 4.594105 5.578125 4.441442 5.976085 3.856713 47 H 2.673828 8.949026 7.719938 9.129484 8.186904 48 H 2.673286 8.049720 6.655069 8.309794 6.110526 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172094 4.713900 2.411614 0.000000 40 H 4.945651 6.135930 6.050702 4.946158 0.000000 41 H 4.526602 6.290908 4.766489 2.496798 4.293169 42 H 6.431112 7.187114 4.525689 5.368890 4.686317 43 H 6.811407 5.584013 6.681914 8.357018 9.336758 44 H 7.267921 8.342358 3.680389 4.659991 7.120919 45 H 7.986516 6.708140 7.486744 9.330541 11.168738 46 H 5.554989 4.968928 4.350179 6.025466 9.475606 47 H 9.725702 8.515256 8.840237 10.770719 13.271305 48 H 7.866964 7.239331 6.419464 8.091017 11.901730 41 42 43 44 45 41 H 0.000000 42 H 6.245818 0.000000 43 H 10.485731 7.604731 0.000000 44 H 5.789357 4.165970 9.320106 0.000000 45 H 11.665534 9.218110 2.251070 10.132426 0.000000 46 H 8.494187 7.927725 4.779865 7.380492 4.288990 47 H 13.217117 11.093176 4.694038 11.288027 2.451717 48 H 10.537387 10.067795 6.327532 8.914755 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719540209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3499 3325. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2410 717. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000786 -0.000003540 -0.000002437 2 9 0.000000515 -0.000002547 -0.000000387 3 9 -0.000000378 0.000001681 0.000000464 4 8 -0.000000327 0.000001746 0.000000740 5 7 -0.000000058 -0.000000895 0.000003602 6 7 -0.000000038 -0.000000319 -0.000001732 7 7 -0.000000165 0.000000380 0.000004478 8 7 -0.000000078 -0.000001170 0.000006439 9 7 -0.000000540 0.000002513 -0.000000798 10 6 -0.000000140 0.000000108 0.000000230 11 6 0.000000068 -0.000000396 -0.000001823 12 6 0.000000234 -0.000001446 0.000001599 13 6 -0.000000197 0.000000491 0.000000324 14 6 -0.000000173 0.000001239 -0.000003144 15 6 0.000000385 -0.000001205 -0.000002008 16 6 0.000000243 -0.000000711 -0.000000341 17 6 -0.000000361 0.000002269 0.000000862 18 6 0.000000272 -0.000001443 -0.000001897 19 6 0.000000120 -0.000000472 0.000000081 20 6 -0.000000469 0.000002736 0.000000706 21 6 0.000000465 -0.000002206 0.000004585 22 6 0.000000641 -0.000003239 -0.000002279 23 6 -0.000000316 0.000001283 0.000000481 24 6 0.000000222 -0.000000580 -0.000001724 25 6 -0.000000093 0.000000456 0.000005774 26 6 0.000000436 -0.000001630 -0.000002078 27 6 -0.000000206 0.000001299 -0.000001182 28 6 0.000000191 -0.000000835 -0.000001900 29 6 -0.000000376 0.000002084 -0.000000854 30 6 -0.000000244 0.000001008 -0.000001225 31 6 -0.000000214 0.000001879 -0.000001081 32 1 0.000000362 -0.000001492 -0.000002242 33 1 0.000000268 -0.000001642 0.000001637 34 1 0.000000530 -0.000002717 0.000001159 35 1 -0.000000388 0.000002293 -0.000002761 36 1 -0.000000255 0.000001791 -0.000003108 37 1 -0.000000044 0.000000784 -0.000004588 38 1 -0.000000385 0.000001762 0.000002059 39 1 -0.000000707 0.000003355 0.000000962 40 1 0.000000300 -0.000001548 -0.000000269 41 1 -0.000000836 0.000004079 0.000001067 42 1 0.000000568 -0.000003254 0.000004151 43 1 0.000000901 -0.000004323 -0.000002605 44 1 -0.000000464 0.000001503 0.000007026 45 1 0.000000639 -0.000003029 -0.000002621 46 1 -0.000000387 0.000002032 -0.000000778 47 1 0.000000362 -0.000001613 -0.000002199 48 1 -0.000000667 0.000003483 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007026 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000064 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -4.14D-11 DEPred=-6.07D-12 R= 6.82D+00 Trust test= 6.82D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.64878580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39068 0.60932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 -0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 -0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 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1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 -0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 -0.00000 0.00000 -0.00000 2.25028 A60 2.06832 0.00000 -0.00000 0.00000 0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 0.00000 -0.00000 0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 -0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 0.00000 -0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.289080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737071 2.564741 2 9 0 -3.544777 -1.107350 1.738464 3 9 0 -7.011343 -1.099630 -1.401412 4 8 0 -0.866042 0.263475 -1.274694 5 7 0 -2.120255 2.042332 0.700318 6 7 0 1.542522 -1.025598 0.240075 7 7 0 -1.828646 2.733622 -0.426345 8 7 0 -3.467583 3.764084 0.718023 9 7 0 8.636024 0.981175 -1.648113 10 6 0 -1.556167 -0.220562 -0.145400 11 6 0 -0.890705 -1.571310 0.260474 12 6 0 -1.423956 0.804107 1.004481 13 6 0 -3.034904 -0.459613 -0.480259 14 6 0 -0.808304 -2.532568 -0.929235 15 6 0 0.475830 -1.395614 0.874115 16 6 0 -3.959173 -0.888788 0.467922 17 6 0 -3.520967 -0.258251 -1.770970 18 6 0 2.648811 -0.981804 1.064801 19 6 0 -5.295037 -1.111716 0.193893 20 6 0 -4.854972 -0.468490 -2.098799 21 6 0 -3.099368 2.671313 1.364247 22 6 0 2.405623 -1.334670 2.360996 23 6 0 -5.718575 -0.891585 -1.105070 24 6 0 3.945436 -0.568350 0.497401 25 6 0 -2.664425 3.753304 -0.371682 26 6 0 5.125027 -0.624118 1.248510 27 6 0 4.006319 -0.107610 -0.821890 28 6 0 6.332205 -0.226238 0.702654 29 6 0 5.208902 0.291901 -1.378912 30 6 0 6.379042 0.234999 -0.616894 31 6 0 7.627753 0.647654 -1.187544 32 1 0 -1.534390 -2.011843 1.025343 33 1 0 -0.367353 1.031242 1.152856 34 1 0 -1.840866 0.414390 1.931293 35 1 0 -0.152133 -2.126629 -1.698664 36 1 0 -1.796704 -2.698747 -1.361656 37 1 0 -0.410329 -3.496121 -0.604011 38 1 0 -1.061901 1.216684 -1.354015 39 1 0 -2.822823 0.065031 -2.532461 40 1 0 -5.975420 -1.444156 0.967249 41 1 0 -5.224027 -0.310153 -3.104698 42 1 0 -3.501625 2.306768 2.298563 43 1 0 3.091895 -1.375270 3.193041 44 1 0 -2.689571 4.510779 -1.142107 45 1 0 5.107751 -0.987404 2.269348 46 1 0 3.094576 -0.065964 -1.404003 47 1 0 7.240190 -0.273880 1.292361 48 1 0 5.246022 0.649062 -2.401552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098861 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304005 8.710257 3.123686 4.799996 7 N 5.965162 4.731233 6.519580 2.783510 1.353620 8 N 7.173644 4.977764 6.380121 4.795123 2.186329 9 N 9.344851 12.814162 15.787043 9.536445 11.060684 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392443 3.842351 12 C 3.690274 2.947929 6.374279 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420319 2.913773 14 C 3.907560 4.078743 6.383882 2.817895 5.030543 15 C 1.746420 4.122557 7.830926 3.028296 4.311536 16 C 5.224235 1.354168 3.585332 3.732543 3.468010 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231381 9.970690 4.402061 5.658820 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400926 4.104795 2.352579 4.138416 4.649511 21 C 5.974341 3.823183 6.096920 4.213009 1.339807 22 C 1.715954 5.987193 10.143482 5.145493 5.886049 23 C 7.484981 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611442 11.132778 5.194475 6.606773 25 C 7.101068 5.371564 6.595985 4.028464 2.091107 26 C 4.702330 8.697073 12.431399 6.561043 7.739806 27 C 4.972723 8.035792 11.077402 4.907406 6.668904 28 C 6.075434 9.970157 13.536624 7.480941 8.751600 29 C 6.288947 9.396959 12.299238 6.075904 7.816889 30 C 6.760020 10.287459 13.479582 7.274940 8.788604 31 C 8.189622 11.681908 14.744554 8.502925 10.026605 32 H 2.768343 2.316960 6.059562 3.303623 4.109162 33 H 3.302344 3.874602 7.430176 2.594447 2.073587 34 H 3.426759 2.292638 6.335062 3.354312 2.059989 35 H 4.375185 4.935870 6.942035 2.530219 5.197004 36 H 4.777778 3.898596 5.454468 3.106196 5.180179 37 H 3.805474 4.584559 7.067701 3.846043 5.941345 38 H 5.231094 4.596655 6.384624 0.976351 2.453995 39 H 6.480291 4.487371 4.492150 2.334599 3.854112 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761303 5.444790 42 H 5.873660 3.460026 6.132820 4.887690 2.128966 43 H 2.451549 6.799484 11.102270 6.189620 6.712688 44 H 8.037852 6.371220 7.086723 4.624114 3.132391 45 H 4.431610 8.669629 12.663314 7.057700 7.992823 46 H 4.903114 7.418935 10.158645 3.976398 6.005626 47 H 6.773650 10.826320 14.527370 8.519948 9.660916 48 H 7.111387 9.874354 12.421804 6.227022 8.113251 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947708 2.248898 0.000000 9 N 7.609873 10.680502 12.642804 0.000000 10 C 3.224678 2.979996 4.502934 10.372226 0.000000 11 C 2.493754 4.459136 5.942733 10.045718 1.559517 12 C 3.568211 2.435994 3.608314 10.405326 1.545850 13 C 4.668196 3.413900 4.411656 11.817373 1.534907 14 C 3.027314 5.387648 7.030864 10.102401 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508110 4.296593 4.685448 12.907879 2.568488 17 C 5.502004 3.690971 4.730445 12.220626 2.550360 18 C 1.380567 6.006291 7.749450 6.860023 4.441386 19 C 6.838257 5.214132 5.233328 14.207309 3.858552 20 C 6.834371 4.712670 5.270105 13.576141 3.841790 21 C 6.039707 2.196551 1.321868 12.233165 3.608801 22 C 2.310579 6.499947 7.949290 7.762344 4.818614 23 C 7.385859 5.360442 5.483237 14.486430 4.323990 24 C 2.459530 6.715382 8.589034 5.385711 5.549935 25 C 6.396136 1.319570 1.353749 11.705303 4.131713 26 C 3.743323 7.901464 9.662851 4.826437 6.836973 27 C 2.835625 6.501990 8.556901 4.827242 5.604609 28 C 4.877911 8.754136 10.581056 3.505928 7.933828 29 C 4.218918 7.509759 9.577818 3.506099 6.895674 30 C 5.071038 8.581701 10.544785 2.591169 7.962247 31 C 6.470541 9.713607 11.681173 1.157571 9.283546 32 H 3.325163 4.971259 6.098607 10.933565 2.140047 33 H 2.951505 2.743602 4.155591 9.429143 2.160037 34 H 4.047357 3.307180 3.916463 11.085965 2.190176 35 H 2.800506 5.296369 7.178654 9.321626 2.831436 36 H 4.063914 5.512392 6.991787 11.066422 2.771018 37 H 3.260306 6.391626 7.987812 10.147553 3.500365 38 H 3.788400 1.936380 4.070613 9.705242 1.941836 39 H 5.285137 3.541961 4.966322 11.529379 2.717360 40 H 7.564616 6.049104 5.785941 15.040500 4.718577 41 H 7.581924 5.288361 5.856424 13.996078 4.713669 42 H 6.386349 3.225862 2.150125 12.831834 4.018104 43 H 3.353034 7.361703 8.692837 7.728323 5.838066 44 H 7.104400 2.100427 2.150102 11.873637 4.966247 45 H 4.102470 8.320240 9.925704 5.627656 7.129295 46 H 2.456168 5.747313 7.888865 5.644798 4.820517 47 H 5.842585 9.707874 11.458247 3.488538 8.913242 48 H 4.847534 7.635297 9.765348 3.488565 7.219157 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482312 17 C 3.573396 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447532 5.913080 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838492 5.817749 20 C 4.743183 4.798095 2.435651 4.690822 6.173753 21 C 4.908804 2.534343 3.634427 6.131020 5.437111 22 C 3.915862 4.591316 6.199822 4.752885 2.436931 23 C 5.063109 5.076351 2.789100 5.180203 6.522414 24 C 4.944726 5.565172 7.049311 5.337742 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169475 6.707351 8.342672 6.602210 4.727622 27 C 5.224440 5.801271 7.058289 5.391896 4.123074 28 C 7.360378 7.830118 9.444389 7.679134 5.974442 29 C 6.585161 7.066663 8.326625 6.662327 5.506887 30 C 7.541999 7.989964 9.440526 7.708108 6.303167 31 C 8.921024 9.314659 10.743302 9.019290 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829345 4.234780 3.124231 35 H 2.166123 4.184942 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781751 3.762085 39 H 3.769772 3.874665 2.128794 3.657341 4.961790 40 H 5.135175 5.076603 3.422168 5.610737 6.452105 41 H 5.629616 5.706792 3.420859 5.400961 7.035450 42 H 5.100019 2.872167 3.948740 6.410291 5.617547 43 H 4.949695 5.471050 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997884 45 H 6.352794 6.890036 8.610559 6.900592 4.854688 46 H 4.573731 5.193741 6.211182 4.641337 3.716937 47 H 8.298167 8.735694 10.428530 8.649591 6.869482 48 H 7.048109 7.490908 8.572879 6.996095 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770542 4.311575 6.817367 4.527913 4.993314 22 C 6.655312 7.304539 1.365202 8.002888 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809535 1.474491 9.261409 9.175914 25 C 4.891863 4.334080 7.260524 5.559533 5.060135 26 C 9.121516 9.165388 2.508652 10.484641 10.527539 27 C 8.106967 7.588378 2.483274 9.410380 8.960089 28 C 10.315354 10.158978 3.777489 11.672003 11.535152 29 C 9.426474 8.755969 3.761400 10.713383 10.118201 30 C 10.455545 9.979247 4.268880 11.779437 11.353150 31 C 11.805001 11.200669 5.702460 13.114962 12.565610 32 H 2.729752 3.852394 4.308329 3.955250 4.813363 33 H 4.129990 4.489636 3.627306 5.458383 5.741182 34 H 2.885646 4.120914 4.780937 4.156784 5.109398 35 H 4.551911 3.852934 4.097884 5.573264 5.002621 36 H 3.361485 3.016064 5.347727 4.144483 3.856220 37 H 4.532275 4.639144 4.297100 5.493851 5.581737 38 H 4.018289 2.897635 4.945039 5.073155 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083101 42 H 3.711088 4.810488 7.082706 4.396816 5.373117 43 H 7.574992 8.343805 2.209195 8.910947 9.590543 44 H 5.775760 4.881632 7.971024 6.339226 5.513378 45 H 9.244672 9.555658 2.738129 10.608532 10.890630 46 H 7.344148 6.628502 2.670668 8.604212 7.989998 47 H 11.246490 11.188688 4.651205 12.611127 12.563072 48 H 9.763937 8.836342 4.628265 10.997754 10.167136 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064782 8.843786 0.000000 24 C 7.802314 2.535992 9.801301 0.000000 25 C 2.091251 7.685076 5.607200 7.944952 0.000000 26 C 8.860810 3.022857 11.099306 1.399540 9.080882 27 C 7.936775 3.768112 9.760552 1.398756 7.720632 28 C 9.888786 4.404176 12.203764 2.419884 9.895974 29 C 9.067187 4.948840 10.994789 2.420109 8.659394 30 C 9.985030 5.207662 12.159764 2.794542 9.706848 31 C 11.210618 6.617581 13.435048 4.228139 10.781447 32 H 4.949340 4.215001 4.827116 5.691299 6.038673 33 H 3.193498 3.840122 6.118094 4.646338 3.874323 34 H 2.645576 4.612649 5.095263 6.041780 4.138875 35 H 6.409982 4.863143 5.732623 4.903163 6.530398 36 H 6.161577 5.777404 4.325823 6.400535 6.584979 37 H 7.010151 4.625227 5.933982 5.362615 7.595333 38 H 3.695425 5.686339 5.117752 5.629167 3.157134 39 H 4.696117 7.296694 3.367186 7.442484 4.277548 40 H 5.036503 8.496846 2.160048 9.970515 6.306268 41 H 5.777092 9.441135 2.140363 9.854991 5.525634 42 H 1.080579 6.939708 5.170015 8.183471 3.150172 43 H 7.619125 1.079313 9.814892 2.940430 8.493806 44 H 3.135821 8.508937 6.193688 8.515213 1.080719 45 H 9.031181 2.725892 11.340424 2.160180 9.479244 46 H 7.315794 4.032306 8.856785 2.142823 6.987029 47 H 10.751084 5.063625 13.193136 3.402070 10.820750 48 H 9.376368 5.889390 11.147953 3.402579 8.736810 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520616 8.388542 33 H 5.737212 4.932100 6.831399 6.168557 7.019962 34 H 7.075900 6.483986 8.289695 7.789203 8.607690 35 H 6.228306 4.705093 7.171085 5.890011 7.028781 36 H 7.682930 6.378120 8.743788 7.617269 8.718048 37 H 6.505414 5.571020 7.606660 6.820949 7.747063 38 H 6.959869 5.265337 7.809272 6.338677 7.541532 39 H 8.828307 7.042233 9.714183 8.117312 9.400671 40 H 11.134248 10.228513 12.370568 11.558867 12.568285 41 H 11.231738 9.510601 12.167558 10.591828 11.879292 42 H 9.171250 8.481490 10.279458 9.667305 10.508078 43 H 2.911882 4.308458 4.245222 5.306970 5.283361 44 H 9.651433 8.140454 10.355429 8.957727 10.039815 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339444 3.261686 0.000000 34 H 9.971775 2.607926 1.776995 0.000000 35 H 8.275537 3.056800 4.260239 4.741854 0.000000 36 H 10.002454 2.497681 4.720025 4.531786 1.773557 37 H 9.062127 2.474144 4.856485 4.875069 1.772128 38 H 8.709856 4.038314 2.607909 3.470405 3.481983 39 H 10.552857 4.316415 4.532600 4.583819 3.554036 40 H 13.930725 4.477543 6.132899 4.634448 6.440770 41 H 13.029241 5.793653 6.596469 6.109988 5.567820 42 H 11.780010 4.913400 3.572572 2.544426 6.844846 43 H 6.622368 5.148461 4.681885 5.396945 5.917520 44 H 11.016939 6.969711 4.771449 5.191000 7.127659 45 H 4.579730 6.834841 5.941232 7.096660 6.686504 46 H 4.594105 5.578126 4.441434 5.976079 3.856719 47 H 2.673828 8.949026 7.719943 9.129487 8.186901 48 H 2.673286 8.049721 6.655062 8.309789 6.110531 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172093 4.713900 2.411615 0.000000 40 H 4.945651 6.135931 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293170 42 H 6.431107 7.187111 4.525689 5.368887 4.686308 43 H 6.811406 5.584012 6.681914 8.357017 9.336760 44 H 7.267921 8.342357 3.680390 4.659991 7.120915 45 H 7.986512 6.708134 7.486746 9.330541 11.168740 46 H 5.554994 4.968936 4.350171 6.025462 9.475603 47 H 9.725700 8.515252 8.840238 10.770718 13.271307 48 H 7.866968 7.239337 6.419457 8.091013 11.901728 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485731 7.604735 0.000000 44 H 5.789354 4.165970 9.320108 0.000000 45 H 11.665534 9.218122 2.251072 10.132436 0.000000 46 H 8.494183 7.927718 4.779865 7.380482 4.288990 47 H 13.217116 11.093186 4.694039 11.288035 2.451718 48 H 10.537383 10.067790 6.327531 8.914746 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721214935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3402 445. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1625 968. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000720 -0.000003535 -0.000002445 2 9 0.000000510 -0.000002549 -0.000000447 3 9 -0.000000309 0.000001677 0.000000477 4 8 -0.000000318 0.000001698 0.000000700 5 7 0.000000220 -0.000001132 0.000003457 6 7 0.000000104 -0.000000298 -0.000001669 7 7 -0.000000248 0.000000538 0.000004317 8 7 0.000000136 -0.000001099 0.000006181 9 7 -0.000000375 0.000002536 -0.000000876 10 6 -0.000000004 0.000000119 0.000000226 11 6 0.000000130 -0.000000427 -0.000001796 12 6 0.000000251 -0.000001491 0.000001621 13 6 -0.000000067 0.000000547 0.000000333 14 6 -0.000000163 0.000001220 -0.000003146 15 6 0.000000288 -0.000001232 -0.000001968 16 6 0.000000133 -0.000000814 0.000000013 17 6 -0.000000526 0.000002309 0.000000614 18 6 0.000000378 -0.000001398 -0.000001914 19 6 0.000000048 -0.000000473 -0.000000038 20 6 -0.000000550 0.000002705 0.000000785 21 6 0.000000203 -0.000001906 0.000004611 22 6 0.000000675 -0.000003201 -0.000002424 23 6 -0.000000250 0.000001311 0.000000422 24 6 0.000000117 -0.000000593 -0.000001711 25 6 -0.000000248 0.000000382 0.000006075 26 6 0.000000345 -0.000001549 -0.000002103 27 6 -0.000000199 0.000001203 -0.000001107 28 6 0.000000213 -0.000000733 -0.000001959 29 6 -0.000000301 0.000002001 -0.000000834 30 6 -0.000000089 0.000001043 -0.000001288 31 6 -0.000000575 0.000001780 -0.000000916 32 1 0.000000328 -0.000001484 -0.000002239 33 1 0.000000286 -0.000001629 0.000001634 34 1 0.000000495 -0.000002758 0.000001201 35 1 -0.000000379 0.000002310 -0.000002773 36 1 -0.000000285 0.000001785 -0.000003121 37 1 -0.000000048 0.000000793 -0.000004586 38 1 -0.000000422 0.000001800 0.000002098 39 1 -0.000000669 0.000003376 0.000000957 40 1 0.000000320 -0.000001555 -0.000000270 41 1 -0.000000810 0.000004080 0.000001099 42 1 0.000000536 -0.000003326 0.000004282 43 1 0.000000905 -0.000004330 -0.000002599 44 1 -0.000000444 0.000001432 0.000007076 45 1 0.000000633 -0.000002972 -0.000002584 46 1 -0.000000367 0.000001982 -0.000000801 47 1 0.000000337 -0.000001562 -0.000002178 48 1 -0.000000666 0.000003418 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007076 RMS 0.000001920 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 0.000000044 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.82D-11 DEPred=-7.29D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.49964045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59988 0.40012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 0.00000 -0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 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3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 YES Predicted change in Energy=-2.328629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737075 2.564739 2 9 0 -3.544776 -1.107352 1.738464 3 9 0 -7.011345 -1.099630 -1.401408 4 8 0 -0.866043 0.263473 -1.274696 5 7 0 -2.120253 2.042332 0.700316 6 7 0 1.542521 -1.025599 0.240074 7 7 0 -1.828646 2.733620 -0.426348 8 7 0 -3.467575 3.764088 0.718025 9 7 0 8.636023 0.981179 -1.648109 10 6 0 -1.556167 -0.220563 -0.145402 11 6 0 -0.890706 -1.571311 0.260472 12 6 0 -1.423954 0.804106 1.004479 13 6 0 -3.034905 -0.459614 -0.480260 14 6 0 -0.808305 -2.532569 -0.929237 15 6 0 0.475830 -1.395616 0.874113 16 6 0 -3.959173 -0.888789 0.467922 17 6 0 -3.520969 -0.258252 -1.770969 18 6 0 2.648810 -0.981805 1.064801 19 6 0 -5.295037 -1.111716 0.193895 20 6 0 -4.854974 -0.468489 -2.098797 21 6 0 -3.099361 2.671317 1.364248 22 6 0 2.405622 -1.334673 2.360995 23 6 0 -5.718577 -0.891585 -1.105068 24 6 0 3.945435 -0.568350 0.497401 25 6 0 -2.664420 3.753305 -0.371683 26 6 0 5.125025 -0.624115 1.248513 27 6 0 4.006319 -0.107612 -0.821890 28 6 0 6.332203 -0.226233 0.702657 29 6 0 5.208902 0.291900 -1.378911 30 6 0 6.379041 0.235001 -0.616892 31 6 0 7.627751 0.647658 -1.187541 32 1 0 -1.534390 -2.011844 1.025341 33 1 0 -0.367351 1.031239 1.152853 34 1 0 -1.840864 0.414390 1.931291 35 1 0 -0.152134 -2.126630 -1.698666 36 1 0 -1.796704 -2.698748 -1.361659 37 1 0 -0.410331 -3.496122 -0.604014 38 1 0 -1.061903 1.216682 -1.354018 39 1 0 -2.822826 0.065031 -2.532462 40 1 0 -5.975419 -1.444156 0.967251 41 1 0 -5.224031 -0.310153 -3.104696 42 1 0 -3.501615 2.306773 2.298566 43 1 0 3.091894 -1.375274 3.193040 44 1 0 -2.689567 4.510779 -1.142108 45 1 0 5.107748 -0.987398 2.269351 46 1 0 3.094576 -0.065968 -1.404004 47 1 0 7.240188 -0.273872 1.292365 48 1 0 5.246022 0.649060 -2.401552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621155 4.258393 6.295939 0.000000 5 N 5.098862 3.609366 6.181582 2.939057 0.000000 6 N 2.557018 5.304003 8.710257 3.123687 4.799993 7 N 5.965164 4.731235 6.519580 2.783510 1.353620 8 N 7.173643 4.977769 6.380130 4.795124 2.186329 9 N 9.344851 12.814160 15.787044 9.536446 11.060679 10 C 3.868219 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690275 2.947930 6.374279 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420319 2.913774 14 C 3.907559 4.078743 6.383884 2.817894 5.030544 15 C 1.746420 4.122556 7.830925 3.028297 4.311535 16 C 5.224233 1.354168 3.585332 3.732543 3.468011 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231379 9.970690 4.402062 5.658817 19 C 6.523385 2.334337 2.343256 4.864555 4.503747 20 C 7.400926 4.104795 2.352579 4.138416 4.649512 21 C 5.974340 3.823189 6.096927 4.213010 1.339807 22 C 1.715954 5.987191 10.143481 5.145495 5.886048 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611440 11.132779 5.194476 6.606769 25 C 7.101068 5.371567 6.595989 4.028464 2.091107 26 C 4.702330 8.697070 12.431399 6.561044 7.739800 27 C 4.972723 8.035790 11.077403 4.907407 6.668901 28 C 6.075434 9.970154 13.536624 7.480941 8.751594 29 C 6.288947 9.396958 12.299240 6.075905 7.816886 30 C 6.760020 10.287456 13.479583 7.274941 8.788599 31 C 8.189622 11.681906 14.744555 8.502925 10.026600 32 H 2.768343 2.316959 6.059561 3.303623 4.109163 33 H 3.302345 3.874602 7.430176 2.594447 2.073587 34 H 3.426759 2.292639 6.335062 3.354312 2.059989 35 H 4.375184 4.935870 6.942037 2.530219 5.197004 36 H 4.777778 3.898597 5.454470 3.106194 5.180179 37 H 3.805473 4.584558 7.067702 3.846043 5.941345 38 H 5.231096 4.596655 6.384623 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334599 3.854112 40 H 6.918753 2.572204 2.608139 5.835071 5.204725 41 H 8.358693 5.187642 2.592095 4.761303 5.444790 42 H 5.873658 3.460033 6.132829 4.887691 2.128966 43 H 2.451549 6.799482 11.102269 6.189622 6.712687 44 H 8.037853 6.371223 7.086727 4.624114 3.132392 45 H 4.431610 8.669625 12.663313 7.057700 7.992817 46 H 4.903114 7.418934 10.158647 3.976400 6.005625 47 H 6.773650 10.826316 14.527370 8.519948 9.660909 48 H 7.111387 9.874353 12.421806 6.227024 8.113248 6 7 8 9 10 6 N 0.000000 7 N 5.093193 0.000000 8 N 6.947705 2.248898 0.000000 9 N 7.609873 10.680498 12.642795 0.000000 10 C 3.224677 2.979996 4.502936 10.372225 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568209 2.435994 3.608315 10.405322 1.545850 13 C 4.668196 3.413900 4.411660 11.817374 1.534907 14 C 3.027315 5.387647 7.030866 10.102403 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508110 4.296593 4.685454 12.907879 2.568488 17 C 5.502005 3.690970 4.730450 12.220628 2.550360 18 C 1.380567 6.006290 7.749446 6.860023 4.441386 19 C 6.838257 5.214133 5.233335 14.207309 3.858552 20 C 6.834372 4.712669 5.270111 13.576143 3.841790 21 C 6.039704 2.196551 1.321868 12.233156 3.608803 22 C 2.310579 6.499947 7.949287 7.762344 4.818614 23 C 7.385859 5.360442 5.483244 14.486431 4.323990 24 C 2.459530 6.715380 8.589028 5.385710 5.549934 25 C 6.396134 1.319570 1.353749 11.705296 4.131714 26 C 3.743323 7.901461 9.662842 4.826437 6.836972 27 C 2.835625 6.501989 8.556897 4.827242 5.604609 28 C 4.877911 8.754132 10.581047 3.505928 7.933827 29 C 4.218917 7.509757 9.577812 3.506099 6.895674 30 C 5.071038 8.581697 10.544776 2.591169 7.962247 31 C 6.470541 9.713604 11.681164 1.157571 9.283546 32 H 3.325163 4.971259 6.098610 10.933565 2.140047 33 H 2.951502 2.743603 4.155590 9.429138 2.160037 34 H 4.047355 3.307180 3.916463 11.085961 2.190176 35 H 2.800507 5.296368 7.178656 9.321627 2.831436 36 H 4.063915 5.512390 6.991791 11.066423 2.771017 37 H 3.260308 6.391625 7.987815 10.147556 3.500365 38 H 3.788401 1.936379 4.070613 9.705242 1.941835 39 H 5.285139 3.541959 4.966325 11.529381 2.717360 40 H 7.564615 6.049104 5.785949 15.040499 4.718577 41 H 7.581925 5.288359 5.856430 13.996081 4.713669 42 H 6.386345 3.225862 2.150125 12.831824 4.018106 43 H 3.353033 7.361704 8.692834 7.728323 5.838066 44 H 7.104398 2.100426 2.150102 11.873630 4.966248 45 H 4.102470 8.320236 9.925694 5.627656 7.129294 46 H 2.456168 5.747314 7.888863 5.644797 4.820518 47 H 5.842586 9.707869 11.458236 3.488538 8.913241 48 H 4.847534 7.635296 9.765344 3.488565 7.219158 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447530 5.913079 4.281670 2.220235 19 C 4.428746 4.394622 2.447022 4.838493 5.817749 20 C 4.743184 4.798095 2.435651 4.690824 6.173753 21 C 4.908806 2.534344 3.634432 6.131023 5.437110 22 C 3.915862 4.591315 6.199822 4.752885 2.436931 23 C 5.063109 5.076351 2.789100 5.180204 6.522414 24 C 4.944727 5.565169 7.049311 5.337743 3.586703 25 C 5.647762 3.482865 4.230571 6.577860 6.158292 26 C 6.169475 6.707347 8.342672 6.602212 4.727622 27 C 5.224440 5.801269 7.058289 5.391896 4.123074 28 C 7.360379 7.830113 9.444388 7.679135 5.974443 29 C 6.585161 7.066660 8.326626 6.662328 5.506887 30 C 7.541999 7.989960 9.440527 7.708110 6.303167 31 C 8.921024 9.314656 10.743302 9.019291 7.718508 32 H 1.092440 2.818192 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829345 4.234781 3.124230 35 H 2.166123 4.184942 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781750 3.762086 39 H 3.769772 3.874664 2.128794 3.657342 4.961791 40 H 5.135175 5.076603 3.422168 5.610738 6.452104 41 H 5.629617 5.706792 3.420859 5.400962 7.035451 42 H 5.100021 2.872167 3.948745 6.410294 5.617546 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026143 7.293368 6.997884 45 H 6.352795 6.890031 8.610558 6.900595 4.854688 46 H 4.573730 5.193741 6.211183 4.641337 3.716937 47 H 8.298167 8.735690 10.428529 8.649593 6.869482 48 H 7.048109 7.490906 8.572880 6.996095 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770548 4.311579 6.817363 4.527920 4.993320 22 C 6.655310 7.304540 1.365202 8.002886 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809536 1.474491 9.261408 9.175915 25 C 4.891866 4.334082 7.260521 5.559537 5.060138 26 C 9.121515 9.165389 2.508652 10.484640 10.527540 27 C 8.106967 7.588380 2.483274 9.410381 8.960092 28 C 10.315353 10.158979 3.777489 11.672002 11.535154 29 C 9.426474 8.755971 3.761400 10.713384 10.118203 30 C 10.455544 9.979249 4.268880 11.779437 11.353152 31 C 11.805001 11.200671 5.702460 13.114962 12.565612 32 H 2.729751 3.852393 4.308329 3.955249 4.813362 33 H 4.129991 4.489636 3.627303 5.458383 5.741183 34 H 2.885646 4.120914 4.780935 4.156784 5.109398 35 H 4.551912 3.852936 4.097885 5.573266 5.002624 36 H 3.361486 3.016065 5.347728 4.144484 3.856221 37 H 4.532275 4.639145 4.297101 5.493852 5.581738 38 H 4.018289 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083101 42 H 3.711096 4.810493 7.082701 4.396825 5.373124 43 H 7.574990 8.343805 2.209195 8.910945 9.590543 44 H 5.775762 4.881634 7.971022 6.339229 5.513380 45 H 9.244670 9.555658 2.738129 10.608530 10.890630 46 H 7.344149 6.628505 2.670668 8.604213 7.990001 47 H 11.246488 11.188689 4.651205 12.611125 12.563073 48 H 9.763938 8.836345 4.628265 10.997755 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064789 8.843785 0.000000 24 C 7.802308 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607204 7.944947 0.000000 26 C 8.860801 3.022857 11.099306 1.399540 9.080875 27 C 7.936771 3.768112 9.760553 1.398756 7.720630 28 C 9.888777 4.404176 12.203764 2.419884 9.895967 29 C 9.067182 4.948840 10.994791 2.420109 8.659390 30 C 9.985022 5.207662 12.159765 2.794542 9.706842 31 C 11.210610 6.617581 13.435049 4.228139 10.781441 32 H 4.949342 4.215001 4.827115 5.691299 6.038674 33 H 3.193497 3.840121 6.118095 4.646335 3.874323 34 H 2.645576 4.612647 5.095263 6.041777 4.138876 35 H 6.409983 4.863143 5.732625 4.903164 6.530398 36 H 6.161581 5.777404 4.325825 6.400536 6.584980 37 H 7.010153 4.625228 5.933982 5.362617 7.595334 38 H 3.695425 5.686340 5.117752 5.629167 3.157134 39 H 4.696120 7.296695 3.367186 7.442486 4.277549 40 H 5.036510 8.496844 2.160048 9.970513 6.306272 41 H 5.777097 9.441135 2.140363 9.854993 5.525637 42 H 1.080579 6.939704 5.170023 8.183464 3.150172 43 H 7.619121 1.079313 9.814891 2.940430 8.493805 44 H 3.135821 8.508936 6.193691 8.515209 1.080719 45 H 9.031171 2.725891 11.340423 2.160180 9.479237 46 H 7.315792 4.032306 8.856787 2.142823 6.987029 47 H 10.751073 5.063624 13.193136 3.402070 10.820742 48 H 9.376364 5.889391 11.147955 3.402579 8.736808 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520616 8.388542 33 H 5.737207 4.932097 6.831394 6.168554 7.019957 34 H 7.075895 6.483984 8.289691 7.789201 8.607686 35 H 6.228308 4.705093 7.171086 5.890011 7.028782 36 H 7.682932 6.378120 8.743790 7.617269 8.718049 37 H 6.505417 5.571021 7.606663 6.820950 7.747066 38 H 6.959869 5.265338 7.809271 6.338678 7.541532 39 H 8.828309 7.042236 9.714185 8.117315 9.400674 40 H 11.134246 10.228513 12.370566 11.558867 12.568284 41 H 11.231739 9.510604 12.167561 10.591832 11.879295 42 H 9.171240 8.481484 10.279447 9.667299 10.508069 43 H 2.911881 4.308458 4.245222 5.306970 5.283361 44 H 9.651427 8.140452 10.355422 8.957724 10.039810 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339439 3.261687 0.000000 34 H 9.971771 2.607927 1.776995 0.000000 35 H 8.275538 3.056799 4.260237 4.741854 0.000000 36 H 10.002455 2.497681 4.720024 4.531787 1.773557 37 H 9.062129 2.474144 4.856484 4.875069 1.772128 38 H 8.709856 4.038314 2.607910 3.470405 3.481982 39 H 10.552859 4.316415 4.532600 4.583818 3.554039 40 H 13.930724 4.477542 6.132900 4.634448 6.440772 41 H 13.029244 5.793652 6.596469 6.109987 5.567823 42 H 11.780001 4.913404 3.572570 2.544426 6.844849 43 H 6.622368 5.148461 4.681884 5.396944 5.917520 44 H 11.016933 6.969712 4.771449 5.191000 7.127659 45 H 4.579730 6.834841 5.941227 7.096655 6.686506 46 H 4.594104 5.578125 4.441433 5.976078 3.856718 47 H 2.673828 8.949026 7.719937 9.129482 8.186903 48 H 2.673286 8.049720 6.655060 8.309787 6.110531 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172093 4.713901 2.411614 0.000000 40 H 4.945653 6.135931 6.050702 4.946158 0.000000 41 H 4.526603 6.290908 4.766489 2.496798 4.293169 42 H 6.431113 7.187114 4.525689 5.368891 4.686318 43 H 6.811406 5.584012 6.681916 8.357019 9.336757 44 H 7.267921 8.342358 3.680390 4.659991 7.120918 45 H 7.986514 6.708138 7.486746 9.330542 11.168737 46 H 5.554993 4.968935 4.350173 6.025465 9.475604 47 H 9.725702 8.515256 8.840237 10.770720 13.271305 48 H 7.866968 7.239338 6.419458 8.091016 11.901728 41 42 43 44 45 41 H 0.000000 42 H 6.245820 0.000000 43 H 10.485732 7.604730 0.000000 44 H 5.789356 4.165970 9.320108 0.000000 45 H 11.665535 9.218110 2.251071 10.132429 0.000000 46 H 8.494187 7.927715 4.779865 7.380482 4.288990 47 H 13.217118 11.093174 4.694038 11.288027 2.451717 48 H 10.537387 10.067785 6.327532 8.914743 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720562392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000742 -0.000003537 -0.000002448 2 9 0.000000503 -0.000002531 -0.000000449 3 9 -0.000000322 0.000001673 0.000000467 4 8 -0.000000314 0.000001712 0.000000713 5 7 0.000000192 -0.000001082 0.000003495 6 7 0.000000062 -0.000000371 -0.000001706 7 7 -0.000000107 0.000000626 0.000004385 8 7 0.000000050 -0.000001215 0.000006145 9 7 -0.000000333 0.000002543 -0.000000906 10 6 -0.000000037 0.000000115 0.000000218 11 6 0.000000137 -0.000000439 -0.000001801 12 6 0.000000264 -0.000001494 0.000001624 13 6 -0.000000082 0.000000543 0.000000335 14 6 -0.000000168 0.000001234 -0.000003143 15 6 0.000000298 -0.000001167 -0.000001960 16 6 0.000000157 -0.000000807 -0.000000022 17 6 -0.000000499 0.000002301 0.000000646 18 6 0.000000345 -0.000001413 -0.000001910 19 6 0.000000057 -0.000000469 -0.000000027 20 6 -0.000000535 0.000002701 0.000000775 21 6 0.000000159 -0.000001935 0.000004619 22 6 0.000000660 -0.000003187 -0.000002373 23 6 -0.000000257 0.000001308 0.000000438 24 6 0.000000124 -0.000000593 -0.000001707 25 6 -0.000000242 0.000000370 0.000006055 26 6 0.000000411 -0.000001583 -0.000002092 27 6 -0.000000187 0.000001264 -0.000001150 28 6 0.000000221 -0.000000738 -0.000002072 29 6 -0.000000216 0.000002032 -0.000000776 30 6 -0.000000041 0.000001055 -0.000001311 31 6 -0.000000742 0.000001729 -0.000000831 32 1 0.000000333 -0.000001494 -0.000002235 33 1 0.000000284 -0.000001627 0.000001632 34 1 0.000000493 -0.000002747 0.000001201 35 1 -0.000000383 0.000002306 -0.000002772 36 1 -0.000000282 0.000001785 -0.000003119 37 1 -0.000000045 0.000000792 -0.000004587 38 1 -0.000000408 0.000001809 0.000002075 39 1 -0.000000674 0.000003371 0.000000961 40 1 0.000000316 -0.000001552 -0.000000268 41 1 -0.000000810 0.000004077 0.000001094 42 1 0.000000529 -0.000003333 0.000004243 43 1 0.000000905 -0.000004325 -0.000002594 44 1 -0.000000442 0.000001441 0.000007070 45 1 0.000000632 -0.000003001 -0.000002588 46 1 -0.000000386 0.000002009 -0.000000794 47 1 0.000000325 -0.000001596 -0.000002182 48 1 -0.000000686 0.000003437 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007070 RMS 0.000001922 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 0.000000052 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.96D-11 DEPred=-2.33D-12 R= 8.40D+00 Trust test= 8.40D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.91059897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-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 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 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2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 0.00000 0.00000 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2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12055 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13182 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81663 -0.00000 0.00000 -0.00000 -0.00000 -2.81663 D6 -0.73525 0.00000 0.00000 -0.00000 -0.00000 -0.73525 D7 1.38508 -0.00000 0.00000 -0.00000 -0.00000 1.38508 D8 3.11693 -0.00000 0.00000 -0.00001 -0.00001 3.11691 D9 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97697 -0.00000 0.00000 -0.00001 -0.00001 -0.97698 D11 1.11344 -0.00000 0.00000 -0.00001 -0.00001 1.11342 D12 -3.11121 -0.00000 0.00000 -0.00001 -0.00001 -3.11122 D13 2.13490 -0.00000 0.00000 -0.00003 -0.00003 2.13487 D14 -2.05788 -0.00000 0.00000 -0.00003 -0.00003 -2.05791 D15 0.00065 -0.00000 0.00000 -0.00003 -0.00003 0.00063 D16 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D17 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11823 0.00000 0.00000 0.00001 0.00001 -3.11821 D19 0.02878 0.00000 0.00000 0.00001 0.00001 0.02879 D20 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D23 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D27 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91609 -0.00000 0.00000 -0.00001 -0.00001 -0.91610 D31 1.25362 -0.00000 0.00000 -0.00001 -0.00001 1.25360 D32 -2.98164 -0.00000 0.00000 -0.00001 -0.00001 -2.98166 D33 -2.98550 -0.00000 0.00000 -0.00001 -0.00001 -2.98551 D34 -0.81579 -0.00000 0.00000 -0.00001 -0.00001 -0.81581 D35 1.23213 -0.00000 0.00000 -0.00001 -0.00001 1.23212 D36 1.17730 -0.00000 0.00000 -0.00001 -0.00001 1.17729 D37 -2.93618 -0.00000 0.00000 -0.00001 -0.00001 -2.93619 D38 -0.88825 -0.00000 0.00000 -0.00001 -0.00001 -0.88827 D39 1.16604 0.00000 0.00000 0.00001 0.00001 1.16604 D40 -0.92014 -0.00000 0.00000 0.00001 0.00001 -0.92013 D41 -3.02202 -0.00000 0.00000 0.00001 0.00001 -3.02202 D42 -3.06685 0.00000 0.00000 0.00001 0.00001 -3.06685 D43 1.13016 0.00000 0.00000 0.00001 0.00001 1.13016 D44 -0.97173 0.00000 0.00000 0.00001 0.00001 -0.97173 D45 -0.95595 0.00000 0.00000 0.00001 0.00001 -0.95595 D46 -3.04213 -0.00000 0.00000 0.00001 0.00001 -3.04212 D47 1.13917 -0.00000 0.00000 0.00001 0.00001 1.13917 D48 -3.09707 -0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04883 0.00000 0.00000 0.00001 0.00001 0.04884 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15569 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 0.00000 0.00000 -0.00000 -0.00000 1.12581 D55 -0.97758 0.00000 0.00000 -0.00001 -0.00001 -0.97758 D56 -3.06613 0.00000 0.00000 -0.00001 -0.00001 -3.06614 D57 -1.07461 -0.00000 0.00000 -0.00000 -0.00000 -1.07461 D58 3.10518 -0.00000 0.00000 -0.00000 -0.00000 3.10518 D59 1.01663 -0.00000 0.00000 -0.00000 -0.00000 1.01662 D60 -3.11870 -0.00000 0.00000 -0.00000 -0.00000 -3.11871 D61 1.06109 -0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02747 -0.00000 0.00000 -0.00001 -0.00001 -1.02747 D63 1.94312 0.00000 0.00000 -0.00001 -0.00001 1.94310 D64 -1.22959 -0.00000 0.00000 -0.00002 -0.00002 -1.22961 D65 -2.15643 -0.00000 0.00000 -0.00001 -0.00001 -2.15645 D66 0.95405 -0.00000 0.00000 -0.00002 -0.00002 0.95403 D67 -0.09503 -0.00000 0.00000 -0.00001 -0.00001 -0.09505 D68 3.01545 -0.00000 0.00000 -0.00002 -0.00002 3.01543 D69 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D71 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D77 -3.13901 0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13401 -0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D88 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03537 0.00000 0.00000 0.00001 0.00001 -3.03536 D90 0.10683 0.00000 0.00000 0.00001 0.00001 0.10684 D91 0.11103 0.00000 0.00000 0.00001 0.00001 0.11104 D92 -3.02996 -0.00000 0.00000 0.00001 0.00001 -3.02995 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13612 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 -0.00000 0.00000 -0.00000 -0.00000 0.01244 D103 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13199 -0.00000 0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.491696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750015 -1.737034 2.564754 2 9 0 -3.544787 -1.107350 1.738457 3 9 0 -7.011326 -1.099644 -1.401448 4 8 0 -0.866033 0.263499 -1.274672 5 7 0 -2.120280 2.042335 0.700339 6 7 0 1.542529 -1.025591 0.240079 7 7 0 -1.828665 2.733638 -0.426315 8 7 0 -3.467642 3.764060 0.718031 9 7 0 8.636039 0.981117 -1.648144 10 6 0 -1.556165 -0.220548 -0.145388 11 6 0 -0.890699 -1.571295 0.260484 12 6 0 -1.423970 0.804116 1.004500 13 6 0 -3.034899 -0.459606 -0.480260 14 6 0 -0.808297 -2.532552 -0.929225 15 6 0 0.475836 -1.395595 0.874124 16 6 0 -3.959173 -0.888788 0.467912 17 6 0 -3.520952 -0.258245 -1.770975 18 6 0 2.648818 -0.981791 1.064804 19 6 0 -5.295033 -1.111722 0.193871 20 6 0 -4.854952 -0.468490 -2.098815 21 6 0 -3.099418 2.671292 1.364254 22 6 0 2.405630 -1.334640 2.361003 23 6 0 -5.718562 -0.891592 -1.105095 24 6 0 3.945445 -0.568351 0.497397 25 6 0 -2.664464 3.753303 -0.371660 26 6 0 5.125037 -0.624120 1.248504 27 6 0 4.006328 -0.107623 -0.821899 28 6 0 6.332217 -0.226254 0.702640 29 6 0 5.208913 0.291873 -1.378927 30 6 0 6.379055 0.234969 -0.616911 31 6 0 7.627766 0.647609 -1.187569 32 1 0 -1.534382 -2.011830 1.025354 33 1 0 -0.367370 1.031259 1.152881 34 1 0 -1.840881 0.414391 1.931308 35 1 0 -0.152132 -2.126608 -1.698657 36 1 0 -1.796697 -2.698737 -1.361643 37 1 0 -0.410315 -3.496102 -0.604004 38 1 0 -1.061901 1.216707 -1.353992 39 1 0 -2.822803 0.065043 -2.532460 40 1 0 -5.975421 -1.444168 0.967221 41 1 0 -5.224000 -0.310154 -3.104718 42 1 0 -3.501683 2.306733 2.298561 43 1 0 3.091902 -1.375231 3.193048 44 1 0 -2.689611 4.510783 -1.142079 45 1 0 5.107761 -0.987396 2.269345 46 1 0 3.094584 -0.065977 -1.404010 47 1 0 7.240203 -0.273897 1.292346 48 1 0 5.246033 0.649024 -2.401571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418664 0.000000 3 F 8.739304 4.677175 0.000000 4 O 4.621141 4.258392 6.295940 0.000000 5 N 5.098849 3.609353 6.181575 2.939057 0.000000 6 N 2.557018 5.304018 8.710254 3.123684 4.800019 7 N 5.965147 4.731226 6.519579 2.783515 1.353620 8 N 7.173636 4.977736 6.380087 4.795118 2.186329 9 N 9.344850 12.814183 15.787035 9.536448 11.060739 10 C 3.868212 2.879219 5.666505 1.409209 2.480750 11 C 2.833562 3.073081 6.359760 2.392443 3.842351 12 C 3.690263 2.947924 6.374279 2.407943 1.452773 13 C 5.022898 2.366911 4.131611 2.420320 2.913769 14 C 3.907567 4.078738 6.383869 2.817901 5.030543 15 C 1.746421 4.122568 7.830927 3.028289 4.311540 16 C 5.224243 1.354168 3.585332 3.732543 3.468001 17 C 6.263107 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231398 9.970691 4.402054 5.658840 19 C 6.523397 2.334337 2.343256 4.864555 4.503737 20 C 7.400928 4.104795 2.352578 4.138417 4.649509 21 C 5.974334 3.823156 6.096893 4.213004 1.339807 22 C 1.715954 5.987210 10.143487 5.145480 5.886053 23 C 7.484988 3.585755 1.342516 4.990995 4.981481 24 C 3.981276 7.611460 11.132776 5.194471 6.606806 25 C 7.101055 5.371547 6.595967 4.028463 2.091107 26 C 4.702331 8.697092 12.431399 6.561038 7.739838 27 C 4.972723 8.035808 11.077396 4.907407 6.668947 28 C 6.075434 9.970178 13.536622 7.480938 8.751640 29 C 6.288947 9.396977 12.299231 6.075907 7.816939 30 C 6.760020 10.287478 13.479577 7.274941 8.788652 31 C 8.189622 11.681928 14.744547 8.502926 10.026657 32 H 2.768346 2.316965 6.059568 3.303624 4.109156 33 H 3.302330 3.874600 7.430175 2.594444 2.073587 34 H 3.426751 2.292636 6.335067 3.354312 2.059988 35 H 4.375192 4.935864 6.942013 2.530224 5.197006 36 H 4.777783 3.898583 5.454451 3.106210 5.180177 37 H 3.805485 4.584558 7.067693 3.846047 5.941345 38 H 5.231080 4.596652 6.384622 0.976351 2.453997 39 H 6.480286 4.487371 4.492150 2.334601 3.854116 40 H 6.918769 2.572204 2.608139 5.835071 5.204713 41 H 8.358693 5.187642 2.592095 4.761304 5.444790 42 H 5.873657 3.459991 6.132786 4.887683 2.128966 43 H 2.451549 6.799502 11.102278 6.189606 6.712689 44 H 8.037838 6.371203 7.086705 4.624114 3.132391 45 H 4.431610 8.669648 12.663317 7.057692 7.992848 46 H 4.903114 7.418949 10.158637 3.976402 6.005670 47 H 6.773650 10.826341 14.527370 8.519944 9.660954 48 H 7.111387 9.874370 12.421793 6.227029 8.113305 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947734 2.248898 0.000000 9 N 7.609872 10.680554 12.642889 0.000000 10 C 3.224684 2.979998 4.502925 10.372237 0.000000 11 C 2.493754 4.459138 5.942726 10.045716 1.559517 12 C 3.568233 2.435993 3.608314 10.405366 1.545851 13 C 4.668198 3.413900 4.411635 11.817378 1.534907 14 C 3.027307 5.387654 7.030852 10.102386 2.553246 15 C 1.294893 4.904327 6.495954 8.865636 2.559134 16 C 5.508117 4.296588 4.685419 12.907889 2.568487 17 C 5.501999 3.690976 4.730425 12.220619 2.550360 18 C 1.380567 6.006305 7.749480 6.860022 4.441390 19 C 6.838261 5.214128 5.233293 14.207314 3.858552 20 C 6.834366 4.712674 5.270079 13.576130 3.841790 21 C 6.039734 2.196551 1.321868 12.233241 3.608793 22 C 2.310579 6.499944 7.949303 7.762344 4.818612 23 C 7.385857 5.360442 5.483204 14.486425 4.323989 24 C 2.459530 6.715409 8.589081 5.385710 5.549942 25 C 6.396159 1.319570 1.353749 11.705375 4.131709 26 C 3.743323 7.901489 9.662902 4.826436 6.836979 27 C 2.835625 6.502030 8.556959 4.827241 5.604619 28 C 4.877911 8.754170 10.581119 3.505928 7.933836 29 C 4.218918 7.509806 9.577887 3.506099 6.895686 30 C 5.071038 8.581744 10.544856 2.591169 7.962258 31 C 6.470540 9.713656 11.681252 1.157571 9.283557 32 H 3.325163 4.971258 6.098594 10.933563 2.140047 33 H 2.951535 2.743599 4.155596 9.429190 2.160037 34 H 4.047378 3.307180 3.916462 11.086005 2.190177 35 H 2.800502 5.296377 7.178646 9.321612 2.831434 36 H 4.063909 5.512400 6.991770 11.066408 2.771020 37 H 3.260291 6.391631 7.987802 10.147524 3.500365 38 H 3.788406 1.936386 4.070611 9.705260 1.941836 39 H 5.285128 3.541971 4.966310 11.529366 2.717361 40 H 7.564622 6.049098 5.785904 15.040509 4.718576 41 H 7.581915 5.288366 5.856400 13.996059 4.713669 42 H 6.386377 3.225862 2.150125 12.831915 4.018093 43 H 3.353033 7.361696 8.692850 7.728323 5.838063 44 H 7.104422 2.100427 2.150102 11.873710 4.966245 45 H 4.102470 8.320257 9.925746 5.627656 7.129299 46 H 2.456169 5.747357 7.888920 5.644797 4.820529 47 H 5.842585 9.707905 11.458310 3.488538 8.913250 48 H 4.847535 7.635352 9.765424 3.488564 7.219170 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075130 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150297 3.095336 1.391945 3.818635 4.482317 17 C 3.573395 3.637197 1.393821 3.638613 4.925893 18 C 3.677313 4.447550 5.913082 4.281665 2.220235 19 C 4.428747 4.394620 2.447022 4.838481 5.817754 20 C 4.743182 4.798097 2.435651 4.690811 6.173750 21 C 4.908797 2.534343 3.634408 6.131009 5.437117 22 C 3.915862 4.591319 6.199824 4.752886 2.436931 23 C 5.063108 5.076351 2.789100 5.180191 6.522415 24 C 4.944726 5.565198 7.049314 5.337733 3.586703 25 C 5.647759 3.482865 4.230558 6.577857 6.158296 26 C 6.169474 6.707376 8.342676 6.602202 4.727622 27 C 5.224440 5.801305 7.058292 5.391884 4.123074 28 C 7.360377 7.830148 9.444393 7.679123 5.974442 29 C 6.585160 7.066701 8.326629 6.662314 5.506887 30 C 7.541998 7.990000 9.440531 7.708096 6.303167 31 C 8.921023 9.314697 10.743306 9.019275 7.718508 32 H 1.092440 2.818187 2.632076 2.149123 2.107984 33 H 2.800631 1.090878 3.464901 4.150944 2.584245 34 H 2.763593 1.088427 2.829348 4.234779 3.124238 35 H 2.166123 4.184946 3.545946 1.089664 2.747349 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717031 38 H 3.226267 2.421531 2.732426 3.781757 3.762081 39 H 3.769770 3.874668 2.128794 3.657335 4.961784 40 H 5.135176 5.076600 3.422168 5.610727 6.452111 41 H 5.629614 5.706794 3.420859 5.400949 7.035446 42 H 5.100009 2.872167 3.948717 6.410273 5.617554 43 H 4.949696 5.471051 7.202031 5.791726 3.495944 44 H 6.495763 4.466434 5.026131 7.293367 6.997887 45 H 6.352793 6.890055 8.610563 6.900587 4.854688 46 H 4.573730 5.193777 6.211185 4.641325 3.716937 47 H 8.298166 8.735723 10.428534 8.649581 6.869481 48 H 7.048109 7.490949 8.572883 6.996080 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635547 6.828705 0.000000 19 C 1.381782 2.781440 7.992508 0.000000 20 C 2.750847 1.389691 8.159567 2.421535 0.000000 21 C 3.770514 4.311559 6.817397 4.527883 4.993294 22 C 6.655321 7.304535 1.365201 8.002898 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911165 7.809529 1.474491 9.261415 9.175907 25 C 4.891846 4.334071 7.260545 5.559514 5.060123 26 C 9.121527 9.165383 2.508652 10.484650 10.527533 27 C 8.106975 7.588371 2.483274 9.410384 8.960080 28 C 10.315365 10.158972 3.777489 11.672011 11.535146 29 C 9.426483 8.755962 3.761400 10.713387 10.118190 30 C 10.455555 9.979241 4.268880 11.779443 11.353141 31 C 11.805011 11.200662 5.702460 13.114967 12.565600 32 H 2.729757 3.852398 4.308330 3.955256 4.813368 33 H 4.129990 4.489636 3.627330 5.458383 5.741182 34 H 2.885648 4.120919 4.780957 4.156787 5.109403 35 H 4.551899 3.852916 4.097883 5.573248 5.002600 36 H 3.361471 3.016059 5.347724 4.144466 3.856209 37 H 4.532272 4.639138 4.297089 5.493846 5.581729 38 H 4.018287 2.897635 4.945038 5.073153 4.216858 39 H 3.347142 1.082491 6.631351 3.863881 2.145305 40 H 2.150119 3.863748 8.637176 1.082366 3.407048 41 H 3.833835 2.163779 8.934052 3.395327 1.083100 42 H 3.711054 4.810468 7.082740 4.396778 5.373092 43 H 7.575002 8.343801 2.209195 8.910959 9.590542 44 H 5.775744 4.881625 7.971043 6.339208 5.513366 45 H 9.244683 9.555654 2.738129 10.608542 10.890626 46 H 7.344154 6.628495 2.670668 8.604214 7.989987 47 H 11.246502 11.188683 4.651204 12.611136 12.563066 48 H 9.763945 8.836334 4.628265 10.997755 10.167123 21 22 23 24 25 21 C 0.000000 22 C 6.880883 0.000000 23 C 5.064756 8.843790 0.000000 24 C 7.802359 2.535992 9.801300 0.000000 25 C 2.091251 7.685080 5.607183 7.944989 0.000000 26 C 8.860858 3.022857 11.099307 1.399540 9.080919 27 C 7.936830 3.768112 9.760548 1.398756 7.720682 28 C 9.888844 4.404176 12.203764 2.419884 9.896022 29 C 9.067251 4.948840 10.994785 2.420109 8.659454 30 C 9.985095 5.207662 12.159761 2.794542 9.706907 31 C 11.210690 6.617581 13.435044 4.228139 10.781514 32 H 4.949326 4.215002 4.827122 5.691298 6.038666 33 H 3.193504 3.840126 6.118094 4.646373 3.874324 34 H 2.645575 4.612657 5.095267 6.041808 4.138875 35 H 6.409974 4.863147 5.732602 4.903157 6.530398 36 H 6.161559 5.777405 4.325808 6.400528 6.584976 37 H 7.010140 4.625228 5.933975 5.362597 7.595331 38 H 3.695423 5.686328 5.117751 5.629172 3.157135 39 H 4.696108 7.296685 3.367186 7.442473 4.277545 40 H 5.036471 8.496861 2.160049 9.970525 6.306246 41 H 5.777074 9.441130 2.140363 9.854979 5.525624 42 H 1.080579 6.939729 5.169981 8.183521 3.150172 43 H 7.619139 1.079313 9.814898 2.940430 8.493807 44 H 3.135821 8.508938 6.193672 8.515248 1.080719 45 H 9.031222 2.725892 11.340427 2.160180 9.479273 46 H 7.315845 4.032306 8.856779 2.142824 6.987079 47 H 10.751142 5.063625 13.193137 3.402070 10.820798 48 H 9.376436 5.889390 11.147946 3.402579 8.736879 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433597 32 H 6.806130 6.143112 8.073154 7.520615 8.388541 33 H 5.737244 4.932144 6.831436 6.168604 7.020006 34 H 7.075927 6.484019 8.289727 7.789240 8.607726 35 H 6.228302 4.705082 7.171077 5.889998 7.028770 36 H 7.682923 6.378111 8.743779 7.617258 8.718037 37 H 6.505397 5.570997 7.606639 6.820923 7.747038 38 H 6.959873 5.265351 7.809280 6.338694 7.541546 39 H 8.828296 7.042221 9.714171 8.117300 9.400659 40 H 11.134261 10.228520 12.370580 11.558874 12.568295 41 H 11.231727 9.510586 12.167546 10.591812 11.879277 42 H 9.171305 8.481546 10.279522 9.667371 10.508147 43 H 2.911882 4.308458 4.245223 5.306970 5.283362 44 H 9.651469 8.140503 10.355476 8.957789 10.039874 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339490 3.261683 0.000000 34 H 9.971813 2.607919 1.776995 0.000000 35 H 8.275524 3.056800 4.260249 4.741856 0.000000 36 H 10.002442 2.497680 4.720030 4.531782 1.773557 37 H 9.062099 2.474146 4.856490 4.875067 1.772128 38 H 8.709872 4.038314 2.607907 3.470406 3.481987 39 H 10.552844 4.316419 4.532601 4.583824 3.554019 40 H 13.930734 4.477549 6.132898 4.634450 6.440755 41 H 13.029224 5.793658 6.596469 6.109993 5.567797 42 H 11.780086 4.913381 3.572581 2.544425 6.844834 43 H 6.622367 5.148463 4.681884 5.396951 5.917525 44 H 11.017007 6.969706 4.771449 5.191000 7.127660 45 H 4.579729 6.834840 5.941255 7.096682 6.686502 46 H 4.594104 5.578126 4.441480 5.976112 3.856706 47 H 2.673828 8.949025 7.719977 9.129518 8.186895 48 H 2.673285 8.049720 6.655113 8.309828 6.110516 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983804 4.816391 0.000000 39 H 3.172095 4.713895 2.411617 0.000000 40 H 4.945633 6.135926 6.050699 4.946158 0.000000 41 H 4.526593 6.290898 4.766489 2.496798 4.293170 42 H 6.431081 7.187095 4.525686 5.368874 4.686267 43 H 6.811408 5.584015 6.681901 8.357008 9.336777 44 H 7.267921 8.342357 3.680391 4.659989 7.120894 45 H 7.986507 6.708122 7.486746 9.330531 11.168754 46 H 5.554985 4.968912 4.350189 6.025449 9.475608 47 H 9.725691 8.515232 8.840245 10.770706 13.271320 48 H 7.866956 7.239309 6.419479 8.091000 11.901732 41 42 43 44 45 41 H 0.000000 42 H 6.245790 0.000000 43 H 10.485727 7.604757 0.000000 44 H 5.789345 4.165970 9.320106 0.000000 45 H 11.665526 9.218170 2.251073 10.132462 0.000000 46 H 8.494167 7.927769 4.779864 7.380532 4.288990 47 H 13.217104 11.093252 4.694039 11.288082 2.451717 48 H 10.537364 10.067858 6.327531 8.914816 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719530176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3137 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2829 2488. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000654 -0.000003435 -0.000002530 2 9 0.000000443 -0.000002550 -0.000000552 3 9 -0.000000321 0.000001677 0.000000505 4 8 -0.000000474 0.000001555 0.000000696 5 7 0.000000223 -0.000001230 0.000003448 6 7 0.000000315 -0.000000088 -0.000001656 7 7 -0.000000378 0.000000444 0.000004317 8 7 0.000000177 -0.000000920 0.000006064 9 7 -0.000000500 0.000002530 -0.000000808 10 6 0.000000120 0.000000150 0.000000264 11 6 0.000000113 -0.000000338 -0.000001760 12 6 0.000000260 -0.000001366 0.000001612 13 6 -0.000000095 0.000000571 0.000000162 14 6 -0.000000122 0.000001150 -0.000003195 15 6 0.000000217 -0.000001458 -0.000001845 16 6 0.000000085 -0.000000884 0.000000225 17 6 -0.000000489 0.000002311 0.000000663 18 6 0.000000267 -0.000001398 -0.000002053 19 6 0.000000138 -0.000000454 0.000000015 20 6 -0.000000603 0.000002692 0.000000826 21 6 0.000000368 -0.000002018 0.000004658 22 6 0.000000751 -0.000003280 -0.000002401 23 6 -0.000000239 0.000001338 0.000000296 24 6 0.000000132 -0.000000583 -0.000001721 25 6 -0.000000283 0.000000427 0.000006159 26 6 0.000000234 -0.000001593 -0.000002127 27 6 -0.000000282 0.000001161 -0.000000967 28 6 0.000000186 -0.000000861 -0.000001633 29 6 -0.000000544 0.000002029 -0.000000965 30 6 -0.000000169 0.000001050 -0.000001284 31 6 -0.000000082 0.000001899 -0.000001149 32 1 0.000000325 -0.000001451 -0.000002263 33 1 0.000000274 -0.000001615 0.000001671 34 1 0.000000513 -0.000002806 0.000001160 35 1 -0.000000369 0.000002330 -0.000002777 36 1 -0.000000275 0.000001793 -0.000003117 37 1 -0.000000054 0.000000799 -0.000004577 38 1 -0.000000397 0.000001824 0.000002140 39 1 -0.000000625 0.000003375 0.000000981 40 1 0.000000293 -0.000001557 -0.000000284 41 1 -0.000000818 0.000004078 0.000001105 42 1 0.000000510 -0.000003332 0.000004301 43 1 0.000000894 -0.000004331 -0.000002614 44 1 -0.000000430 0.000001445 0.000007040 45 1 0.000000647 -0.000002972 -0.000002634 46 1 -0.000000347 0.000001996 -0.000000788 47 1 0.000000389 -0.000001555 -0.000002201 48 1 -0.000000636 0.000003452 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007040 RMS 0.000001923 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 0.000000063 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 3.00D-11 DEPred=-1.49D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.07421503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12055 0.00000 0.00000 0.00000 0.00000 3.12055 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 0.00000 0.00000 3.13182 D5 -2.81663 0.00000 0.00000 0.00001 0.00001 -2.81662 D6 -0.73525 -0.00000 0.00000 0.00001 0.00001 -0.73525 D7 1.38508 0.00000 0.00000 0.00001 0.00001 1.38509 D8 3.11691 0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D10 -0.97698 0.00000 0.00000 0.00001 0.00001 -0.97697 D11 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0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000029 0.000004 NO Predicted change in Energy=-1.908889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737076 2.564738 2 9 0 -3.544777 -1.107360 1.738462 3 9 0 -7.011345 -1.099631 -1.401413 4 8 0 -0.866044 0.263475 -1.274694 5 7 0 -2.120253 2.042331 0.700320 6 7 0 1.542521 -1.025596 0.240074 7 7 0 -1.828644 2.733621 -0.426343 8 7 0 -3.467572 3.764091 0.718030 9 7 0 8.636024 0.981173 -1.648114 10 6 0 -1.556168 -0.220563 -0.145401 11 6 0 -0.890706 -1.571311 0.260471 12 6 0 -1.423957 0.804105 1.004482 13 6 0 -3.034906 -0.459614 -0.480260 14 6 0 -0.808305 -2.532567 -0.929240 15 6 0 0.475830 -1.395616 0.874112 16 6 0 -3.959174 -0.888793 0.467921 17 6 0 -3.520969 -0.258248 -1.770969 18 6 0 2.648810 -0.981804 1.064800 19 6 0 -5.295037 -1.111720 0.193891 20 6 0 -4.854974 -0.468486 -2.098798 21 6 0 -3.099361 2.671317 1.364252 22 6 0 2.405622 -1.334674 2.360994 23 6 0 -5.718577 -0.891586 -1.105071 24 6 0 3.945434 -0.568349 0.497401 25 6 0 -2.664416 3.753308 -0.371676 26 6 0 5.125023 -0.624098 1.248517 27 6 0 4.006321 -0.107627 -0.821897 28 6 0 6.332201 -0.226218 0.702660 29 6 0 5.208904 0.291883 -1.378918 30 6 0 6.379041 0.234999 -0.616894 31 6 0 7.627752 0.647653 -1.187545 32 1 0 -1.534390 -2.011845 1.025339 33 1 0 -0.367353 1.031237 1.152859 34 1 0 -1.840868 0.414386 1.931293 35 1 0 -0.152133 -2.126626 -1.698668 36 1 0 -1.796704 -2.698745 -1.361662 37 1 0 -0.410330 -3.496121 -0.604017 38 1 0 -1.061903 1.216685 -1.354013 39 1 0 -2.822826 0.065038 -2.532460 40 1 0 -5.975420 -1.444164 0.967246 41 1 0 -5.224030 -0.310147 -3.104697 42 1 0 -3.501618 2.306773 2.298569 43 1 0 3.091894 -1.375277 3.193039 44 1 0 -2.689560 4.510783 -1.142100 45 1 0 5.107744 -0.987367 2.269360 46 1 0 3.094580 -0.065995 -1.404014 47 1 0 7.240183 -0.273845 1.292372 48 1 0 5.246027 0.649029 -2.401564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621154 4.258393 6.295938 0.000000 5 N 5.098860 3.609372 6.181584 2.939056 0.000000 6 N 2.557018 5.304004 8.710257 3.123686 4.799992 7 N 5.965161 4.731240 6.519583 2.783509 1.353620 8 N 7.173642 4.977778 6.380137 4.795123 2.186329 9 N 9.344851 12.814163 15.787043 9.536447 11.060682 10 C 3.868218 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690273 2.947932 6.374280 2.407944 1.452773 13 C 5.022897 2.366911 4.131611 2.420319 2.913775 14 C 3.907560 4.078742 6.383883 2.817894 5.030544 15 C 1.746420 4.122557 7.830926 3.028296 4.311535 16 C 5.224234 1.354168 3.585332 3.732544 3.468015 17 C 6.263109 3.610771 3.609324 2.750839 3.655399 18 C 2.534896 6.231381 9.970690 4.402062 5.658816 19 C 6.523386 2.334337 2.343256 4.864554 4.503751 20 C 7.400926 4.104795 2.352578 4.138415 4.649512 21 C 5.974340 3.823196 6.096931 4.213009 1.339807 22 C 1.715954 5.987193 10.143481 5.145494 5.886047 23 C 7.484981 3.585755 1.342516 4.990993 4.981490 24 C 3.981276 7.611441 11.132779 5.194475 6.606769 25 C 7.101066 5.371574 6.595996 4.028463 2.091107 26 C 4.702330 8.697070 12.431398 6.561041 7.739792 27 C 4.972723 8.035794 11.077404 4.907411 6.668911 28 C 6.075434 9.970155 13.536623 7.480939 8.751588 29 C 6.288947 9.396962 12.299240 6.075909 7.816895 30 C 6.760021 10.287459 13.479583 7.274941 8.788601 31 C 8.189623 11.681909 14.744554 8.502926 10.026603 32 H 2.768343 2.316958 6.059561 3.303623 4.109163 33 H 3.302341 3.874603 7.430177 2.594449 2.073587 34 H 3.426760 2.292641 6.335061 3.354312 2.059989 35 H 4.375184 4.935869 6.942036 2.530219 5.197004 36 H 4.777778 3.898594 5.454468 3.106194 5.180179 37 H 3.805474 4.584555 7.067700 3.846043 5.941345 38 H 5.231093 4.596657 6.384624 0.976351 2.453993 39 H 6.480292 4.487371 4.492150 2.334598 3.854110 40 H 6.918754 2.572204 2.608139 5.835071 5.204730 41 H 8.358693 5.187642 2.592095 4.761302 5.444790 42 H 5.873660 3.460041 6.132832 4.887691 2.128966 43 H 2.451549 6.799484 11.102270 6.189622 6.712687 44 H 8.037849 6.371230 7.086735 4.624113 3.132392 45 H 4.431611 8.669624 12.663312 7.057695 7.992803 46 H 4.903114 7.418940 10.158648 3.976408 6.005643 47 H 6.773650 10.826316 14.527369 8.519945 9.660899 48 H 7.111388 9.874358 12.421806 6.227029 8.113264 6 7 8 9 10 6 N 0.000000 7 N 5.093190 0.000000 8 N 6.947703 2.248898 0.000000 9 N 7.609872 10.680499 12.642796 0.000000 10 C 3.224677 2.979996 4.502937 10.372226 0.000000 11 C 2.493755 4.459134 5.942736 10.045717 1.559517 12 C 3.568209 2.435994 3.608315 10.405326 1.545851 13 C 4.668196 3.413902 4.411664 11.817374 1.534908 14 C 3.027315 5.387646 7.030867 10.102400 2.553246 15 C 1.294894 4.904323 6.495949 8.865637 2.559135 16 C 5.508110 4.296597 4.685462 12.907880 2.568488 17 C 5.502004 3.690971 4.730452 12.220627 2.550360 18 C 1.380567 6.006287 7.749444 6.860023 4.441386 19 C 6.838257 5.214137 5.233344 14.207310 3.858553 20 C 6.834372 4.712671 5.270115 13.576142 3.841790 21 C 6.039704 2.196551 1.321868 12.233160 3.608804 22 C 2.310579 6.499945 7.949286 7.762345 4.818614 23 C 7.385859 5.360445 5.483251 14.486431 4.323990 24 C 2.459529 6.715377 8.589026 5.385711 5.549935 25 C 6.396131 1.319570 1.353749 11.705296 4.131714 26 C 3.743324 7.901450 9.662831 4.826437 6.836969 27 C 2.835623 6.501997 8.556907 4.827242 5.604613 28 C 4.877912 8.754123 10.581037 3.505928 7.933826 29 C 4.218916 7.509765 9.577821 3.506099 6.895678 30 C 5.071038 8.581697 10.544776 2.591169 7.962248 31 C 6.470540 9.713604 11.681165 1.157572 9.283547 32 H 3.325164 4.971259 6.098612 10.933564 2.140046 33 H 2.951501 2.743604 4.155589 9.429144 2.160037 34 H 4.047356 3.307181 3.916464 11.085967 2.190176 35 H 2.800507 5.296367 7.178657 9.321624 2.831436 36 H 4.063915 5.512390 6.991793 11.066420 2.771017 37 H 3.260308 6.391625 7.987816 10.147552 3.500365 38 H 3.788399 1.936378 4.070612 9.705243 1.941835 39 H 5.285138 3.541957 4.966324 11.529380 2.717359 40 H 7.564616 6.049110 5.785959 15.040500 4.718577 41 H 7.581925 5.288360 5.856432 13.996079 4.713669 42 H 6.386346 3.225862 2.150125 12.831830 4.018107 43 H 3.353033 7.361702 8.692834 7.728324 5.838066 44 H 7.104394 2.100426 2.150102 11.873628 4.966248 45 H 4.102472 8.320219 9.925674 5.627656 7.129290 46 H 2.456165 5.747332 7.888883 5.644798 4.820525 47 H 5.842586 9.707855 11.458220 3.488538 8.913238 48 H 4.847533 7.635312 9.765361 3.488565 7.219163 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877588 2.488722 0.000000 16 C 3.150296 3.095340 1.391945 3.818642 4.482312 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447531 5.913080 4.281670 2.220235 19 C 4.428746 4.394623 2.447022 4.838491 5.817749 20 C 4.743184 4.798095 2.435651 4.690824 6.173754 21 C 4.908807 2.534344 3.634434 6.131024 5.437111 22 C 3.915862 4.591315 6.199822 4.752884 2.436930 23 C 5.063109 5.076351 2.789100 5.180204 6.522414 24 C 4.944726 5.565170 7.049311 5.337742 3.586703 25 C 5.647763 3.482866 4.230575 6.577861 6.158291 26 C 6.169476 6.707342 8.342670 6.602216 4.727622 27 C 5.224439 5.801278 7.058292 5.391890 4.123073 28 C 7.360379 7.830111 9.444387 7.679138 5.974443 29 C 6.585160 7.066669 8.326628 6.662322 5.506886 30 C 7.541999 7.989964 9.440527 7.708108 6.303167 31 C 8.921024 9.314659 10.743303 9.019289 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150936 2.584235 34 H 2.763593 1.088427 2.829344 4.234781 3.124232 35 H 2.166123 4.184942 3.545959 1.089664 2.747346 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226265 2.421530 2.732428 3.781751 3.762085 39 H 3.769773 3.874663 2.128794 3.657343 4.961791 40 H 5.135174 5.076605 3.422168 5.610736 6.452104 41 H 5.629617 5.706792 3.420860 5.400963 7.035451 42 H 5.100023 2.872168 3.948747 6.410296 5.617548 43 H 4.949695 5.471050 7.202030 5.791722 3.495944 44 H 6.495764 4.466434 5.026146 7.293368 6.997882 45 H 6.352796 6.890021 8.610556 6.900602 4.854690 46 H 4.573728 5.193756 6.211188 4.641325 3.716935 47 H 8.298168 8.735684 10.428527 8.649598 6.869482 48 H 7.048108 7.490919 8.572884 6.996086 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770553 4.311579 6.817363 4.527926 4.993321 22 C 6.655311 7.304540 1.365202 8.002887 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911156 7.809536 1.474491 9.261409 9.175915 25 C 4.891873 4.334084 7.260518 5.559545 5.060142 26 C 9.121514 9.165387 2.508652 10.484639 10.527538 27 C 8.106970 7.588381 2.483274 9.410383 8.960092 28 C 10.315352 10.158977 3.777489 11.672002 11.535152 29 C 9.426477 8.755972 3.761400 10.713385 10.118203 30 C 10.455545 9.979248 4.268880 11.779437 11.353151 31 C 11.805002 11.200670 5.702460 13.114962 12.565611 32 H 2.729750 3.852394 4.308330 3.955249 4.813363 33 H 4.129992 4.489636 3.627303 5.458384 5.741183 34 H 2.885646 4.120912 4.780937 4.156784 5.109396 35 H 4.551911 3.852937 4.097884 5.573265 5.002624 36 H 3.361484 3.016065 5.347728 4.144482 3.856221 37 H 4.532273 4.639145 4.297101 5.493850 5.581738 38 H 4.018291 2.897635 4.945038 5.073156 4.216858 39 H 3.347142 1.082491 6.631361 3.863881 2.145306 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711101 4.810493 7.082702 4.396831 5.373125 43 H 7.574991 8.343805 2.209195 8.910946 9.590543 44 H 5.775769 4.881636 7.971017 6.339238 5.513385 45 H 9.244668 9.555656 2.738129 10.608529 10.890628 46 H 7.344153 6.628508 2.670667 8.604216 7.990002 47 H 11.246487 11.188686 4.651205 12.611124 12.563071 48 H 9.763941 8.836346 4.628264 10.997757 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064793 8.843786 0.000000 24 C 7.802308 2.535992 9.801301 0.000000 25 C 2.091251 7.685073 5.607210 7.944944 0.000000 26 C 8.860793 3.022857 11.099305 1.399540 9.080862 27 C 7.936782 3.768113 9.760554 1.398756 7.720638 28 C 9.888770 4.404176 12.203763 2.419884 9.895956 29 C 9.067192 4.948841 10.994791 2.420110 8.659398 30 C 9.985024 5.207663 12.159765 2.794542 9.706841 31 C 11.210613 6.617581 13.435049 4.228139 10.781440 32 H 4.949344 4.215001 4.827116 5.691299 6.038675 33 H 3.193496 3.840120 6.118095 4.646336 3.874323 34 H 2.645577 4.612650 5.095262 6.041781 4.138876 35 H 6.409984 4.863142 5.732624 4.903163 6.530398 36 H 6.161582 5.777404 4.325824 6.400535 6.584982 37 H 7.010154 4.625228 5.933981 5.362617 7.595334 38 H 3.695424 5.686338 5.117753 5.629166 3.157133 39 H 4.696118 7.296695 3.367186 7.442485 4.277548 40 H 5.036518 8.496846 2.160048 9.970514 6.306281 41 H 5.777097 9.441135 2.140363 9.854992 5.525639 42 H 1.080579 6.939706 5.170026 8.183466 3.150172 43 H 7.619123 1.079313 9.814892 2.940430 8.493803 44 H 3.135821 8.508932 6.193699 8.515204 1.080719 45 H 9.031155 2.725891 11.340422 2.160180 9.479216 46 H 7.315811 4.032307 8.856789 2.142823 6.987048 47 H 10.751062 5.063624 13.193134 3.402070 10.820726 48 H 9.376381 5.889391 11.147956 3.402579 8.736824 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143111 8.073156 7.520615 8.388542 33 H 5.737201 4.932109 6.831390 6.168565 7.019962 34 H 7.075893 6.483994 8.289690 7.789211 8.607691 35 H 6.228311 4.705085 7.171088 5.890004 7.028780 36 H 7.682935 6.378114 8.743792 7.617263 8.718047 37 H 6.505423 5.571012 7.606668 6.820942 7.747063 38 H 6.959863 5.265344 7.809266 6.338683 7.541532 39 H 8.828306 7.042236 9.714182 8.117315 9.400672 40 H 11.134246 10.228515 12.370567 11.558869 12.568286 41 H 11.231738 9.510604 12.167559 10.591831 11.879294 42 H 9.171234 8.481496 10.279443 9.667310 10.508073 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651412 8.140459 10.355408 8.957731 10.039806 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339444 3.261685 0.000000 34 H 9.971776 2.607926 1.776995 0.000000 35 H 8.275535 3.056800 4.260238 4.741855 0.000000 36 H 10.002452 2.497682 4.720024 4.531786 1.773557 37 H 9.062126 2.474144 4.856483 4.875069 1.772129 38 H 8.709857 4.038313 2.607910 3.470404 3.481982 39 H 10.552858 4.316415 4.532600 4.583816 3.554040 40 H 13.930725 4.477542 6.132901 4.634449 6.440770 41 H 13.029242 5.793653 6.596469 6.109986 5.567824 42 H 11.780005 4.913406 3.572570 2.544426 6.844850 43 H 6.622368 5.148461 4.681884 5.396947 5.917518 44 H 11.016931 6.969712 4.771449 5.191001 7.127658 45 H 4.579729 6.834844 5.941214 7.096648 6.686513 46 H 4.594104 5.578123 4.441453 5.976093 3.856704 47 H 2.673828 8.949027 7.719929 9.129478 8.186907 48 H 2.673286 8.049719 6.655076 8.309800 6.110520 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172095 4.713902 2.411613 0.000000 40 H 4.945650 6.135928 6.050703 4.946158 0.000000 41 H 4.526604 6.290909 4.766489 2.496798 4.293169 42 H 6.431114 7.187116 4.525688 5.368889 4.686325 43 H 6.811406 5.584012 6.681914 8.357018 9.336759 44 H 7.267922 8.342358 3.680388 4.659991 7.120928 45 H 7.986522 6.708151 7.486736 9.330539 11.168737 46 H 5.554982 4.968919 4.350186 6.025467 9.475607 47 H 9.725706 8.515264 8.840230 10.770716 13.271304 48 H 7.866958 7.239324 6.419468 8.091017 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485732 7.604733 0.000000 44 H 5.789360 4.165970 9.320104 0.000000 45 H 11.665534 9.218097 2.251068 10.132406 0.000000 46 H 8.494187 7.927735 4.779866 7.380500 4.288990 47 H 13.217116 11.093165 4.694038 11.288008 2.451717 48 H 10.537386 10.067802 6.327533 8.914759 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745625 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718562068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2537 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 811. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3480 1346. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000873 -0.000003642 -0.000002485 2 9 0.000000550 -0.000002514 -0.000000372 3 9 -0.000000433 0.000001651 0.000000429 4 8 -0.000000260 0.000001822 0.000000719 5 7 -0.000000208 -0.000000912 0.000003716 6 7 0.000000008 -0.000000655 -0.000001848 7 7 0.000000195 0.000000621 0.000004513 8 7 -0.000000049 -0.000001479 0.000006301 9 7 -0.000000604 0.000002414 -0.000000792 10 6 -0.000000173 0.000000030 0.000000214 11 6 0.000000105 -0.000000451 -0.000001871 12 6 0.000000263 -0.000001530 0.000001554 13 6 -0.000000217 0.000000500 0.000000431 14 6 -0.000000209 0.000001297 -0.000003096 15 6 0.000000187 -0.000000898 -0.000001884 16 6 0.000000261 -0.000000687 -0.000000426 17 6 -0.000000346 0.000002290 0.000000877 18 6 0.000000378 -0.000001431 -0.000001778 19 6 0.000000071 -0.000000478 -0.000000015 20 6 -0.000000517 0.000002710 0.000000697 21 6 0.000000350 -0.000002022 0.000004600 22 6 0.000000579 -0.000003070 -0.000002280 23 6 -0.000000192 0.000001275 0.000000624 24 6 0.000000161 -0.000000596 -0.000001741 25 6 -0.000000312 0.000000481 0.000005834 26 6 0.000000452 -0.000001563 -0.000002112 27 6 -0.000000165 0.000001283 -0.000001150 28 6 0.000000192 -0.000000798 -0.000002016 29 6 -0.000000335 0.000002049 -0.000000844 30 6 -0.000000314 0.000000928 -0.000001133 31 6 -0.000000118 0.000001982 -0.000001110 32 1 0.000000383 -0.000001553 -0.000002225 33 1 0.000000283 -0.000001627 0.000001634 34 1 0.000000498 -0.000002696 0.000001181 35 1 -0.000000398 0.000002283 -0.000002761 36 1 -0.000000260 0.000001778 -0.000003118 37 1 -0.000000027 0.000000772 -0.000004600 38 1 -0.000000365 0.000001801 0.000002000 39 1 -0.000000729 0.000003368 0.000000948 40 1 0.000000320 -0.000001555 -0.000000274 41 1 -0.000000818 0.000004081 0.000001056 42 1 0.000000570 -0.000003285 0.000004092 43 1 0.000000887 -0.000004308 -0.000002592 44 1 -0.000000450 0.000001469 0.000007045 45 1 0.000000638 -0.000003018 -0.000002565 46 1 -0.000000394 0.000002038 -0.000000810 47 1 0.000000347 -0.000001611 -0.000002194 48 1 -0.000000659 0.000003454 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 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 127 DE= -2.36D-11 DEPred=-1.91D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.28579534D-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: 0.32599 0.67401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 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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 0.000021 0.000004 NO Predicted change in Energy=-4.208510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750012 -1.737043 2.564749 2 9 0 -3.544783 -1.107357 1.738458 3 9 0 -7.011332 -1.099645 -1.401436 4 8 0 -0.866039 0.263493 -1.274680 5 7 0 -2.120273 2.042334 0.700333 6 7 0 1.542527 -1.025592 0.240077 7 7 0 -1.828661 2.733633 -0.426324 8 7 0 -3.467620 3.764072 0.718033 9 7 0 8.636037 0.981128 -1.648134 10 6 0 -1.556167 -0.220552 -0.145392 11 6 0 -0.890701 -1.571299 0.260479 12 6 0 -1.423967 0.804113 1.004494 13 6 0 -3.034902 -0.459609 -0.480260 14 6 0 -0.808298 -2.532554 -0.929232 15 6 0 0.475834 -1.395599 0.874119 16 6 0 -3.959173 -0.888792 0.467915 17 6 0 -3.520959 -0.258245 -1.770972 18 6 0 2.648816 -0.981793 1.064803 19 6 0 -5.295034 -1.111726 0.193878 20 6 0 -4.854961 -0.468489 -2.098809 21 6 0 -3.099400 2.671302 1.364255 22 6 0 2.405627 -1.334647 2.361001 23 6 0 -5.718567 -0.891593 -1.105087 24 6 0 3.945442 -0.568349 0.497398 25 6 0 -2.664450 3.753306 -0.371664 26 6 0 5.125033 -0.624114 1.248509 27 6 0 4.006327 -0.107624 -0.821898 28 6 0 6.332213 -0.226245 0.702647 29 6 0 5.208912 0.291875 -1.378924 30 6 0 6.379052 0.234976 -0.616905 31 6 0 7.627764 0.647618 -1.187561 32 1 0 -1.534384 -2.011835 1.025347 33 1 0 -0.367366 1.031253 1.152874 34 1 0 -1.840878 0.414390 1.931303 35 1 0 -0.152131 -2.126611 -1.698662 36 1 0 -1.796697 -2.698739 -1.361651 37 1 0 -0.410317 -3.496106 -0.604011 38 1 0 -1.061904 1.216702 -1.353999 39 1 0 -2.822813 0.065044 -2.532459 40 1 0 -5.975419 -1.444172 0.967229 41 1 0 -5.224012 -0.310152 -3.104710 42 1 0 -3.501661 2.306747 2.298566 43 1 0 3.091898 -1.375241 3.193046 44 1 0 -2.689597 4.510784 -1.142085 45 1 0 5.107755 -0.987387 2.269350 46 1 0 3.094584 -0.065981 -1.404012 47 1 0 7.240197 -0.273884 1.292355 48 1 0 5.246034 0.649024 -2.401568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418656 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621144 4.258392 6.295939 0.000000 5 N 5.098850 3.609361 6.181579 2.939057 0.000000 6 N 2.557018 5.304013 8.710256 3.123686 4.800011 7 N 5.965149 4.731232 6.519582 2.783512 1.353620 8 N 7.173634 4.977754 6.380108 4.795120 2.186329 9 N 9.344851 12.814178 15.787041 9.536452 11.060726 10 C 3.868212 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690264 2.947928 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913772 14 C 3.907565 4.078739 6.383874 2.817898 5.030543 15 C 1.746420 4.122563 7.830926 3.028292 4.311538 16 C 5.224238 1.354168 3.585332 3.732543 3.468007 17 C 6.263107 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231391 9.970691 4.402058 5.658833 19 C 6.523391 2.334337 2.343256 4.864555 4.503743 20 C 7.400926 4.104795 2.352578 4.138416 4.649510 21 C 5.974333 3.823173 6.096909 4.213007 1.339807 22 C 1.715954 5.987202 10.143484 5.145485 5.886050 23 C 7.484984 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611453 11.132778 5.194475 6.606796 25 C 7.101056 5.371559 6.595979 4.028463 2.091107 26 C 4.702330 8.697084 12.431400 6.561041 7.739826 27 C 4.972723 8.035804 11.077400 4.907412 6.668938 28 C 6.075434 9.970171 13.536624 7.480942 8.751627 29 C 6.288947 9.396973 12.299236 6.075911 7.816929 30 C 6.760021 10.287473 13.479581 7.274945 8.788640 31 C 8.189622 11.681923 14.744552 8.502930 10.026645 32 H 2.768345 2.316961 6.059565 3.303624 4.109159 33 H 3.302330 3.874602 7.430176 2.594446 2.073587 34 H 3.426751 2.292638 6.335064 3.354312 2.059989 35 H 4.375191 4.935865 6.942020 2.530221 5.197005 36 H 4.777782 3.898586 5.454457 3.106205 5.180179 37 H 3.805483 4.584557 7.067695 3.846045 5.941345 38 H 5.231083 4.596654 6.384623 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334600 3.854113 40 H 6.918762 2.572204 2.608139 5.835071 5.204721 41 H 8.358692 5.187642 2.592095 4.761304 5.444790 42 H 5.873654 3.460012 6.132806 4.887687 2.128966 43 H 2.451549 6.799494 11.102274 6.189611 6.712687 44 H 8.037839 6.371215 7.086718 4.624114 3.132391 45 H 4.431610 8.669639 12.663315 7.057695 7.992835 46 H 4.903114 7.418947 10.158643 3.976407 6.005664 47 H 6.773650 10.826333 14.527370 8.519947 9.660940 48 H 7.111387 9.874368 12.421800 6.227033 8.113296 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609872 10.680543 12.642865 0.000000 10 C 3.224683 2.979997 4.502930 10.372237 0.000000 11 C 2.493754 4.459137 5.942730 10.045717 1.559517 12 C 3.568226 2.435994 3.608314 10.405357 1.545851 13 C 4.668198 3.413901 4.411647 11.817380 1.534907 14 C 3.027309 5.387651 7.030859 10.102389 2.553246 15 C 1.294894 4.904325 6.495952 8.865637 2.559134 16 C 5.508115 4.296592 4.685437 12.907889 2.568488 17 C 5.502002 3.690973 4.730436 12.220626 2.550360 18 C 1.380567 6.006300 7.749468 6.860023 4.441389 19 C 6.838260 5.214132 5.233315 14.207315 3.858552 20 C 6.834369 4.712673 5.270094 13.576138 3.841790 21 C 6.039725 2.196551 1.321868 12.233219 3.608798 22 C 2.310579 6.499944 7.949295 7.762344 4.818612 23 C 7.385859 5.360443 5.483224 14.486430 4.323989 24 C 2.459529 6.715401 8.589065 5.385711 5.549941 25 C 6.396151 1.319570 1.353749 11.705356 4.131711 26 C 3.743323 7.901480 9.662880 4.826437 6.836977 27 C 2.835625 6.502023 8.556945 4.827242 5.604619 28 C 4.877911 8.754160 10.581095 3.505928 7.933835 29 C 4.218917 7.509798 9.577870 3.506099 6.895686 30 C 5.071038 8.581734 10.544834 2.591169 7.962257 31 C 6.470540 9.713646 11.681229 1.157571 9.283557 32 H 3.325163 4.971258 6.098601 10.933563 2.140047 33 H 2.951525 2.743601 4.155593 9.429180 2.160037 34 H 4.047372 3.307180 3.916463 11.085997 2.190177 35 H 2.800503 5.296373 7.178650 9.321615 2.831435 36 H 4.063911 5.512397 6.991780 11.066411 2.771019 37 H 3.260295 6.391628 7.987808 10.147529 3.500365 38 H 3.788405 1.936382 4.070611 9.705260 1.941835 39 H 5.285133 3.541965 4.966315 11.529375 2.717360 40 H 7.564620 6.049103 5.785928 15.040508 4.718576 41 H 7.581919 5.288363 5.856413 13.996071 4.713669 42 H 6.386368 3.225862 2.150125 12.831891 4.018099 43 H 3.353033 7.361697 8.692842 7.728323 5.838064 44 H 7.104414 2.100426 2.150102 11.873691 4.966246 45 H 4.102470 8.320247 9.925724 5.627656 7.129297 46 H 2.456168 5.747352 7.888910 5.644797 4.820529 47 H 5.842585 9.707894 11.458284 3.488539 8.913248 48 H 4.847534 7.635344 9.765408 3.488565 7.219171 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905342 3.075133 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818637 4.482315 17 C 3.573396 3.637196 1.393821 3.638618 4.925895 18 C 3.677313 4.447545 5.913082 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838485 5.817752 20 C 4.743183 4.798096 2.435651 4.690816 6.173752 21 C 4.908801 2.534343 3.634419 6.131015 5.437115 22 C 3.915862 4.591317 6.199823 4.752886 2.436931 23 C 5.063108 5.076351 2.789100 5.180195 6.522414 24 C 4.944726 5.565191 7.049315 5.337735 3.586703 25 C 5.647761 3.482865 4.230565 6.577859 6.158294 26 C 6.169475 6.707367 8.342676 6.602205 4.727622 27 C 5.224440 5.801299 7.058294 5.391885 4.123074 28 C 7.360378 7.830139 9.444393 7.679126 5.974442 29 C 6.585161 7.066694 8.326632 6.662315 5.506887 30 C 7.541999 7.989991 9.440532 7.708098 6.303167 31 C 8.921023 9.314689 10.743308 9.019278 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584242 34 H 2.763593 1.088427 2.829346 4.234780 3.124236 35 H 2.166123 4.184944 3.545950 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717031 38 H 3.226266 2.421530 2.732427 3.781754 3.762083 39 H 3.769771 3.874666 2.128794 3.657339 4.961787 40 H 5.135175 5.076602 3.422168 5.610729 6.452108 41 H 5.629615 5.706793 3.420859 5.400955 7.035448 42 H 5.100015 2.872167 3.948730 6.410283 5.617552 43 H 4.949696 5.471049 7.202030 5.791725 3.495944 44 H 6.495763 4.466434 5.026137 7.293367 6.997885 45 H 6.352794 6.890045 8.610561 6.900590 4.854688 46 H 4.573730 5.193772 6.211188 4.641324 3.716937 47 H 8.298166 8.735713 10.428534 8.649585 6.869482 48 H 7.048109 7.490943 8.572886 6.996081 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828708 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770531 4.311567 6.817386 4.527902 4.993305 22 C 6.655317 7.304537 1.365201 8.002893 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911162 7.809533 1.474491 9.261414 9.175911 25 C 4.891858 4.334076 7.260536 5.559527 5.060131 26 C 9.121523 9.165386 2.508652 10.484647 10.527537 27 C 8.106975 7.588377 2.483274 9.410385 8.960087 28 C 10.315362 10.158977 3.777489 11.672009 11.535150 29 C 9.426483 8.755968 3.761400 10.713389 10.118198 30 C 10.455553 9.979246 4.268880 11.779443 11.353147 31 C 11.805010 11.200669 5.702460 13.114968 12.565607 32 H 2.729754 3.852397 4.308330 3.955253 4.813366 33 H 4.129991 4.489636 3.627322 5.458383 5.741183 34 H 2.885647 4.120916 4.780952 4.156786 5.109400 35 H 4.551903 3.852924 4.097883 5.573253 5.002608 36 H 3.361476 3.016062 5.347725 4.144471 3.856214 37 H 4.532272 4.639142 4.297092 5.493847 5.581733 38 H 4.018289 2.897635 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711074 4.810478 7.082728 4.396801 5.373106 43 H 7.574997 8.343802 2.209195 8.910953 9.590542 44 H 5.775755 4.881629 7.971035 6.339221 5.513373 45 H 9.244678 9.555656 2.738129 10.608538 10.890628 46 H 7.344156 6.628502 2.670668 8.604216 7.989995 47 H 11.246498 11.188686 4.651204 12.611133 12.563069 48 H 9.763946 8.836342 4.628265 10.997758 10.167133 21 22 23 24 25 21 C 0.000000 22 C 6.880875 0.000000 23 C 5.064772 8.843788 0.000000 24 C 7.802344 2.535992 9.801302 0.000000 25 C 2.091251 7.685076 5.607194 7.944976 0.000000 26 C 8.860838 3.022857 11.099307 1.399540 9.080904 27 C 7.936816 3.768112 9.760552 1.398756 7.720671 28 C 9.888822 4.404176 12.203765 2.419884 9.896005 29 C 9.067235 4.948840 10.994789 2.420109 8.659441 30 C 9.985075 5.207662 12.159765 2.794542 9.706891 31 C 11.210669 6.617581 13.435049 4.228139 10.781496 32 H 4.949333 4.215002 4.827119 5.691298 6.038670 33 H 3.193501 3.840123 6.118095 4.646363 3.874324 34 H 2.645576 4.612654 5.095265 6.041801 4.138875 35 H 6.409978 4.863146 5.732610 4.903158 6.530397 36 H 6.161569 5.777405 4.325814 6.400530 6.584979 37 H 7.010146 4.625228 5.933977 5.362601 7.595332 38 H 3.695424 5.686331 5.117752 5.629173 3.157134 39 H 4.696112 7.296689 3.367186 7.442479 4.277545 40 H 5.036492 8.496854 2.160049 9.970521 6.306261 41 H 5.777084 9.441132 2.140363 9.854985 5.525630 42 H 1.080579 6.939719 5.170000 8.183503 3.150172 43 H 7.619130 1.079313 9.814895 2.940430 8.493803 44 H 3.135821 8.508935 6.193683 8.515236 1.080719 45 H 9.031201 2.725892 11.340426 2.160180 9.479256 46 H 7.315836 4.032306 8.856785 2.142823 6.987072 47 H 10.751119 5.063624 13.193137 3.402070 10.820779 48 H 9.376422 5.889390 11.147952 3.402579 8.736866 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143111 8.073154 7.520615 8.388542 33 H 5.737232 4.932136 6.831424 6.168595 7.019996 34 H 7.075918 6.484013 8.289718 7.789234 8.607718 35 H 6.228304 4.705082 7.171080 5.889999 7.028772 36 H 7.682926 6.378111 8.743782 7.617259 8.718039 37 H 6.505403 5.570999 7.606645 6.820926 7.747043 38 H 6.959873 5.265352 7.809279 6.338695 7.541546 39 H 8.828302 7.042229 9.714178 8.117309 9.400667 40 H 11.134256 10.228519 12.370576 11.558874 12.568293 41 H 11.231733 9.510595 12.167553 10.591822 11.879286 42 H 9.171282 8.481531 10.279498 9.667354 10.508126 43 H 2.911882 4.308458 4.245223 5.306971 5.283362 44 H 9.651453 8.140492 10.355459 8.957775 10.039858 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339480 3.261684 0.000000 34 H 9.971805 2.607922 1.776995 0.000000 35 H 8.275527 3.056800 4.260245 4.741855 0.000000 36 H 10.002444 2.497680 4.720028 4.531784 1.773557 37 H 9.062104 2.474145 4.856487 4.875068 1.772128 38 H 8.709873 4.038313 2.607908 3.470405 3.481985 39 H 10.552853 4.316418 4.532600 4.583820 3.554027 40 H 13.930733 4.477545 6.132900 4.634449 6.440760 41 H 13.029234 5.793656 6.596469 6.109990 5.567807 42 H 11.780063 4.913391 3.572576 2.544425 6.844841 43 H 6.622368 5.148462 4.681882 5.396949 5.917524 44 H 11.016989 6.969708 4.771449 5.191000 7.127659 45 H 4.579730 6.834841 5.941244 7.096672 6.686505 46 H 4.594104 5.578125 4.441474 5.976108 3.856705 47 H 2.673828 8.949025 7.719965 9.129508 8.186898 48 H 2.673286 8.049720 6.655104 8.309822 6.110516 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816389 0.000000 39 H 3.172097 4.713898 2.411615 0.000000 40 H 4.945638 6.135926 6.050701 4.946158 0.000000 41 H 4.526598 6.290903 4.766489 2.496798 4.293170 42 H 6.431095 7.187104 4.525687 5.368880 4.686292 43 H 6.811408 5.584015 6.681905 8.357011 9.336769 44 H 7.267922 8.342357 3.680390 4.659989 7.120909 45 H 7.986511 6.708128 7.486745 9.330536 11.168748 46 H 5.554984 4.968912 4.350192 6.025459 9.475609 47 H 9.725694 8.515238 8.840244 10.770713 13.271315 48 H 7.866956 7.239310 6.419481 8.091010 11.901734 41 42 43 44 45 41 H 0.000000 42 H 6.245802 0.000000 43 H 10.485729 7.604745 0.000000 44 H 5.789351 4.165970 9.320104 0.000000 45 H 11.665530 9.218146 2.251071 10.132447 0.000000 46 H 8.494177 7.927760 4.779865 7.380524 4.288990 47 H 13.217111 11.093225 4.694039 11.288063 2.451717 48 H 10.537375 10.067843 6.327532 8.914803 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717474298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000725 -0.000003616 -0.000002508 2 9 0.000000510 -0.000002540 -0.000000476 3 9 -0.000000304 0.000001701 0.000000514 4 8 -0.000000392 0.000001665 0.000000700 5 7 0.000000117 -0.000001066 0.000003424 6 7 0.000000154 -0.000000198 -0.000001660 7 7 -0.000000360 0.000000420 0.000004203 8 7 0.000000194 -0.000000993 0.000006335 9 7 -0.000000427 0.000002582 -0.000000836 10 6 0.000000056 0.000000132 0.000000246 11 6 0.000000104 -0.000000386 -0.000001778 12 6 0.000000239 -0.000001469 0.000001596 13 6 -0.000000058 0.000000551 0.000000215 14 6 -0.000000148 0.000001205 -0.000003177 15 6 0.000000292 -0.000001248 -0.000001900 16 6 0.000000092 -0.000000847 0.000000096 17 6 -0.000000492 0.000002290 0.000000655 18 6 0.000000225 -0.000001396 -0.000002037 19 6 0.000000081 -0.000000452 0.000000002 20 6 -0.000000566 0.000002699 0.000000815 21 6 0.000000270 -0.000001988 0.000004711 22 6 0.000000715 -0.000003244 -0.000002336 23 6 -0.000000281 0.000001330 0.000000332 24 6 0.000000170 -0.000000597 -0.000001722 25 6 -0.000000157 0.000000303 0.000006027 26 6 0.000000353 -0.000001568 -0.000002121 27 6 -0.000000205 0.000001185 -0.000001087 28 6 0.000000190 -0.000000737 -0.000001889 29 6 -0.000000316 0.000002013 -0.000000842 30 6 -0.000000140 0.000001067 -0.000001293 31 6 -0.000000474 0.000001764 -0.000000970 32 1 0.000000340 -0.000001495 -0.000002235 33 1 0.000000278 -0.000001633 0.000001646 34 1 0.000000498 -0.000002760 0.000001178 35 1 -0.000000380 0.000002307 -0.000002759 36 1 -0.000000271 0.000001795 -0.000003119 37 1 -0.000000055 0.000000789 -0.000004578 38 1 -0.000000394 0.000001818 0.000002097 39 1 -0.000000657 0.000003360 0.000000974 40 1 0.000000301 -0.000001545 -0.000000276 41 1 -0.000000815 0.000004084 0.000001098 42 1 0.000000558 -0.000003289 0.000004263 43 1 0.000000907 -0.000004344 -0.000002595 44 1 -0.000000444 0.000001465 0.000007037 45 1 0.000000636 -0.000002967 -0.000002592 46 1 -0.000000363 0.000001959 -0.000000809 47 1 0.000000346 -0.000001530 -0.000002181 48 1 -0.000000654 0.000003422 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007037 RMS 0.000001922 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 0.000000096 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.27D-11 DEPred=-4.21D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.20470898D-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: 0.47058 0.52942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 0.00000 -0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 -0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 -0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 -0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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=-1.985955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737049 2.564744 2 9 0 -3.544782 -1.107357 1.738457 3 9 0 -7.011334 -1.099637 -1.401434 4 8 0 -0.866039 0.263495 -1.274681 5 7 0 -2.120272 2.042332 0.700337 6 7 0 1.542527 -1.025594 0.240074 7 7 0 -1.828662 2.733633 -0.426319 8 7 0 -3.467620 3.764068 0.718043 9 7 0 8.636038 0.981129 -1.648132 10 6 0 -1.556167 -0.220552 -0.145394 11 6 0 -0.890701 -1.571300 0.260474 12 6 0 -1.423965 0.804110 1.004495 13 6 0 -3.034902 -0.459607 -0.480261 14 6 0 -0.808298 -2.532553 -0.929239 15 6 0 0.475834 -1.395603 0.874116 16 6 0 -3.959173 -0.888790 0.467914 17 6 0 -3.520960 -0.258241 -1.770972 18 6 0 2.648815 -0.981795 1.064801 19 6 0 -5.295035 -1.111722 0.193878 20 6 0 -4.854962 -0.468484 -2.098808 21 6 0 -3.099398 2.671297 1.364262 22 6 0 2.405626 -1.334652 2.360998 23 6 0 -5.718568 -0.891588 -1.105086 24 6 0 3.945442 -0.568351 0.497397 25 6 0 -2.664452 3.753305 -0.371655 26 6 0 5.125028 -0.624089 1.248517 27 6 0 4.006332 -0.107650 -0.821908 28 6 0 6.332208 -0.226219 0.702657 29 6 0 5.208917 0.291849 -1.378933 30 6 0 6.379052 0.234976 -0.616905 31 6 0 7.627764 0.647619 -1.187560 32 1 0 -1.534385 -2.011838 1.025342 33 1 0 -0.367363 1.031251 1.152873 34 1 0 -1.840874 0.414385 1.931303 35 1 0 -0.152129 -2.126608 -1.698667 36 1 0 -1.796697 -2.698734 -1.361660 37 1 0 -0.410320 -3.496106 -0.604019 38 1 0 -1.061904 1.216704 -1.353998 39 1 0 -2.822814 0.065048 -2.532459 40 1 0 -5.975419 -1.444169 0.967230 41 1 0 -5.224014 -0.310145 -3.104709 42 1 0 -3.501658 2.306740 2.298572 43 1 0 3.091897 -1.375248 3.193043 44 1 0 -2.689600 4.510785 -1.142075 45 1 0 5.107746 -0.987340 2.269367 46 1 0 3.094593 -0.066027 -1.404028 47 1 0 7.240189 -0.273838 1.292372 48 1 0 5.246042 0.648978 -2.401584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739298 4.677174 0.000000 4 O 4.621145 4.258392 6.295939 0.000000 5 N 5.098849 3.609358 6.181578 2.939057 0.000000 6 N 2.557018 5.304012 8.710256 3.123687 4.800011 7 N 5.965149 4.731229 6.519578 2.783513 1.353620 8 N 7.173632 4.977748 6.380103 4.795121 2.186329 9 N 9.344851 12.814177 15.787042 9.536452 11.060726 10 C 3.868212 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359760 2.392443 3.842351 12 C 3.690263 2.947927 6.374280 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913771 14 C 3.907566 4.078741 6.383876 2.817898 5.030543 15 C 1.746420 4.122563 7.830926 3.028292 4.311538 16 C 5.224237 1.354168 3.585332 3.732543 3.468005 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231390 9.970691 4.402058 5.658831 19 C 6.523390 2.334337 2.343256 4.864555 4.503741 20 C 7.400926 4.104795 2.352578 4.138416 4.649510 21 C 5.974330 3.823168 6.096906 4.213007 1.339807 22 C 1.715954 5.987200 10.143483 5.145485 5.886048 23 C 7.484983 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611452 11.132779 5.194475 6.606794 25 C 7.101055 5.371554 6.595974 4.028464 2.091107 26 C 4.702330 8.697080 12.431399 6.561038 7.739811 27 C 4.972724 8.035808 11.077403 4.907418 6.668952 28 C 6.075434 9.970166 13.536623 7.480938 8.751614 29 C 6.288948 9.396975 12.299239 6.075916 7.816941 30 C 6.760021 10.287472 13.479582 7.274945 8.788639 31 C 8.189623 11.681922 14.744553 8.502931 10.026644 32 H 2.768345 2.316963 6.059565 3.303624 4.109158 33 H 3.302331 3.874602 7.430176 2.594445 2.073587 34 H 3.426748 2.292638 6.335065 3.354312 2.059988 35 H 4.375190 4.935867 6.942025 2.530222 5.197006 36 H 4.777783 3.898590 5.454460 3.106202 5.180178 37 H 3.805484 4.584558 7.067696 3.846046 5.941345 38 H 5.231083 4.596653 6.384622 0.976351 2.453996 39 H 6.480287 4.487371 4.492150 2.334600 3.854114 40 H 6.918760 2.572204 2.608139 5.835071 5.204718 41 H 8.358692 5.187642 2.592095 4.761304 5.444790 42 H 5.873650 3.460007 6.132804 4.887687 2.128966 43 H 2.451548 6.799492 11.102272 6.189612 6.712685 44 H 8.037839 6.371210 7.086711 4.624114 3.132391 45 H 4.431610 8.669632 12.663313 7.057689 7.992810 46 H 4.903115 7.418954 10.158647 3.976420 6.005692 47 H 6.773650 10.826326 14.527368 8.519942 9.660920 48 H 7.111388 9.874373 12.421805 6.227041 8.113318 6 7 8 9 10 6 N 0.000000 7 N 5.093209 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609872 10.680545 12.642866 0.000000 10 C 3.224683 2.979997 4.502929 10.372237 0.000000 11 C 2.493754 4.459137 5.942729 10.045717 1.559517 12 C 3.568225 2.435993 3.608314 10.405355 1.545851 13 C 4.668198 3.413899 4.411645 11.817380 1.534907 14 C 3.027309 5.387651 7.030858 10.102389 2.553247 15 C 1.294894 4.904326 6.495952 8.865637 2.559134 16 C 5.508115 4.296589 4.685433 12.907888 2.568488 17 C 5.502003 3.690972 4.730435 12.220627 2.550360 18 C 1.380567 6.006300 7.749467 6.860023 4.441389 19 C 6.838260 5.214129 5.233309 14.207315 3.858552 20 C 6.834370 4.712671 5.270091 13.576139 3.841790 21 C 6.039724 2.196551 1.321868 12.233219 3.608797 22 C 2.310579 6.499943 7.949293 7.762345 4.818611 23 C 7.385859 5.360440 5.483219 14.486431 4.323990 24 C 2.459530 6.715402 8.589064 5.385710 5.549940 25 C 6.396152 1.319570 1.353749 11.705359 4.131710 26 C 3.743324 7.901466 9.662863 4.826437 6.836972 27 C 2.835624 6.502041 8.556963 4.827242 5.604624 28 C 4.877912 8.754148 10.581080 3.505928 7.933831 29 C 4.218917 7.509814 9.577887 3.506099 6.895690 30 C 5.071038 8.581735 10.544834 2.591169 7.962256 31 C 6.470540 9.713647 11.681230 1.157571 9.283556 32 H 3.325163 4.971258 6.098599 10.933563 2.140047 33 H 2.951524 2.743601 4.155594 9.429177 2.160037 34 H 4.047369 3.307180 3.916462 11.085993 2.190177 35 H 2.800502 5.296374 7.178651 9.321613 2.831436 36 H 4.063910 5.512395 6.991778 11.066410 2.771018 37 H 3.260297 6.391628 7.987807 10.147531 3.500365 38 H 3.788407 1.936383 4.070612 9.705261 1.941835 39 H 5.285134 3.541965 4.966316 11.529376 2.717360 40 H 7.564620 6.049099 5.785921 15.040508 4.718577 41 H 7.581920 5.288362 5.856412 13.996072 4.713669 42 H 6.386366 3.225862 2.150125 12.831889 4.018098 43 H 3.353033 7.361697 8.692840 7.728324 5.838063 44 H 7.104416 2.100426 2.150102 11.873695 4.966245 45 H 4.102473 8.320224 9.925694 5.627656 7.129289 46 H 2.456165 5.747386 7.888944 5.644797 4.820540 47 H 5.842587 9.707875 11.458259 3.488538 8.913242 48 H 4.847533 7.635371 9.765437 3.488565 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818639 4.482315 17 C 3.573396 3.637196 1.393821 3.638618 4.925895 18 C 3.677313 4.447542 5.913081 4.281667 2.220235 19 C 4.428747 4.394621 2.447022 4.838487 5.817752 20 C 4.743182 4.798096 2.435651 4.690817 6.173752 21 C 4.908800 2.534343 3.634417 6.131015 5.437113 22 C 3.915862 4.591314 6.199822 4.752886 2.436931 23 C 5.063108 5.076351 2.789100 5.180197 6.522414 24 C 4.944726 5.565188 7.049314 5.337736 3.586703 25 C 5.647760 3.482865 4.230562 6.577858 6.158295 26 C 6.169476 6.707355 8.342672 6.602213 4.727623 27 C 5.224438 5.801308 7.058298 5.391877 4.123073 28 C 7.360379 7.830128 9.444390 7.679133 5.974443 29 C 6.585159 7.066701 8.326635 6.662308 5.506887 30 C 7.541999 7.989989 9.440532 7.708098 6.303167 31 C 8.921023 9.314687 10.743308 9.019278 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584242 34 H 2.763593 1.088427 2.829347 4.234779 3.124234 35 H 2.166123 4.184944 3.545953 1.089664 2.747347 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781754 3.762084 39 H 3.769771 3.874666 2.128794 3.657338 4.961787 40 H 5.135175 5.076602 3.422168 5.610732 6.452108 41 H 5.629615 5.706794 3.420859 5.400955 7.035448 42 H 5.100013 2.872167 3.948728 6.410282 5.617550 43 H 4.949695 5.471047 7.202029 5.791725 3.495944 44 H 6.495763 4.466434 5.026134 7.293367 6.997886 45 H 6.352797 6.890025 8.610556 6.900604 4.854690 46 H 4.573727 5.193793 6.211196 4.641307 3.716935 47 H 8.298168 8.735697 10.428529 8.649595 6.869483 48 H 7.048107 7.490957 8.572892 6.996069 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828708 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770527 4.311567 6.817383 4.527897 4.993304 22 C 6.655315 7.304536 1.365202 8.002892 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911162 7.809534 1.474491 9.261413 9.175912 25 C 4.891853 4.334074 7.260536 5.559522 5.060128 26 C 9.121519 9.165384 2.508652 10.484644 10.527535 27 C 8.106978 7.588381 2.483274 9.410388 8.960090 28 C 10.315359 10.158975 3.777489 11.672006 11.535149 29 C 9.426486 8.755972 3.761400 10.713391 10.118201 30 C 10.455553 9.979247 4.268880 11.779443 11.353148 31 C 11.805010 11.200670 5.702460 13.114968 12.565608 32 H 2.729754 3.852396 4.308330 3.955253 4.813366 33 H 4.129991 4.489636 3.627319 5.458383 5.741182 34 H 2.885648 4.120917 4.780947 4.156787 5.109401 35 H 4.551906 3.852926 4.097882 5.573257 5.002612 36 H 3.361478 3.016061 5.347725 4.144474 3.856214 37 H 4.532273 4.639141 4.297095 5.493848 5.581732 38 H 4.018288 2.897634 4.945040 5.073153 4.216858 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083101 42 H 3.711071 4.810478 7.082724 4.396797 5.373105 43 H 7.574995 8.343802 2.209195 8.910951 9.590541 44 H 5.775750 4.881627 7.971036 6.339214 5.513370 45 H 9.244673 9.555652 2.738130 10.608533 10.890625 46 H 7.344162 6.628509 2.670668 8.604222 7.990001 47 H 11.246493 11.188683 4.651205 12.611129 12.563067 48 H 9.763951 8.836348 4.628265 10.997763 10.167137 21 22 23 24 25 21 C 0.000000 22 C 6.880872 0.000000 23 C 5.064768 8.843787 0.000000 24 C 7.802342 2.535992 9.801302 0.000000 25 C 2.091251 7.685076 5.607189 7.944977 0.000000 26 C 8.860821 3.022856 11.099306 1.399540 9.080889 27 C 7.936831 3.768113 9.760555 1.398756 7.720691 28 C 9.888807 4.404176 12.203764 2.419884 9.895992 29 C 9.067249 4.948841 10.994792 2.420110 8.659459 30 C 9.985074 5.207663 12.159765 2.794542 9.706892 31 C 11.210668 6.617582 13.435049 4.228139 10.781498 32 H 4.949332 4.215002 4.827119 5.691298 6.038669 33 H 3.193501 3.840121 6.118094 4.646360 3.874324 34 H 2.645576 4.612649 5.095266 6.041797 4.138875 35 H 6.409978 4.863145 5.732614 4.903158 6.530399 36 H 6.161567 5.777406 4.325816 6.400530 6.584976 37 H 7.010145 4.625230 5.933977 5.362604 7.595332 38 H 3.695424 5.686332 5.117751 5.629174 3.157135 39 H 4.696113 7.296688 3.367186 7.442480 4.277546 40 H 5.036486 8.496853 2.160048 9.970521 6.306255 41 H 5.777083 9.441132 2.140363 9.854986 5.525628 42 H 1.080579 6.939714 5.169998 8.183500 3.150171 43 H 7.619127 1.079313 9.814894 2.940430 8.493803 44 H 3.135821 8.508935 6.193677 8.515238 1.080719 45 H 9.031172 2.725890 11.340423 2.160180 9.479229 46 H 7.315866 4.032307 8.856790 2.142823 6.987109 47 H 10.751095 5.063624 13.193135 3.402070 10.820757 48 H 9.376446 5.889392 11.147957 3.402579 8.736898 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143110 8.073155 7.520614 8.388542 33 H 5.737217 4.932146 6.831411 6.168603 7.019992 34 H 7.075904 6.484020 8.289705 7.789239 8.607714 35 H 6.228310 4.705072 7.171085 5.889990 7.028771 36 H 7.682933 6.378103 8.743788 7.617251 8.718038 37 H 6.505417 5.570989 7.606657 6.820918 7.747045 38 H 6.959866 5.265364 7.809273 6.338705 7.541547 39 H 8.828300 7.042233 9.714177 8.117313 9.400668 40 H 11.134253 10.228522 12.370574 11.558877 12.568293 41 H 11.231732 9.510598 12.167553 10.591825 11.879288 42 H 9.171264 8.481544 10.279482 9.667365 10.508123 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651439 8.140514 10.355446 8.957796 10.039861 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339476 3.261685 0.000000 34 H 9.971801 2.607922 1.776995 0.000000 35 H 8.275525 3.056800 4.260244 4.741855 0.000000 36 H 10.002443 2.497681 4.720027 4.531784 1.773557 37 H 9.062106 2.474145 4.856488 4.875068 1.772128 38 H 8.709874 4.038313 2.607908 3.470405 3.481986 39 H 10.552854 4.316416 4.532600 4.583822 3.554029 40 H 13.930732 4.477546 6.132900 4.634450 6.440764 41 H 13.029236 5.793655 6.596469 6.109992 5.567810 42 H 11.780061 4.913389 3.572577 2.544425 6.844841 43 H 6.622369 5.148461 4.681881 5.396944 5.917523 44 H 11.016993 6.969707 4.771449 5.191000 7.127660 45 H 4.579729 6.834844 5.941220 7.096650 6.686517 46 H 4.594104 5.578122 4.441498 5.976124 3.856684 47 H 2.673828 8.949027 7.719946 9.129490 8.186906 48 H 2.673286 8.049717 6.655120 8.309833 6.110502 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816389 0.000000 39 H 3.172093 4.713897 2.411615 0.000000 40 H 4.945642 6.135927 6.050700 4.946158 0.000000 41 H 4.526597 6.290902 4.766489 2.496798 4.293169 42 H 6.431094 7.187102 4.525688 5.368881 4.686287 43 H 6.811408 5.584016 6.681906 8.357011 9.336767 44 H 7.267920 8.342357 3.680391 4.659989 7.120902 45 H 7.986524 6.708152 7.486733 9.330533 11.168743 46 H 5.554967 4.968890 4.350215 6.025466 9.475614 47 H 9.725704 8.515256 8.840234 10.770710 13.271311 48 H 7.866944 7.239295 6.419497 8.091016 11.901738 41 42 43 44 45 41 H 0.000000 42 H 6.245802 0.000000 43 H 10.485728 7.604741 0.000000 44 H 5.789347 4.165970 9.320104 0.000000 45 H 11.665528 9.218116 2.251067 10.132420 0.000000 46 H 8.494182 7.927786 4.779868 7.380563 4.288990 47 H 13.217110 11.093200 4.694037 11.288041 2.451717 48 H 10.537380 10.067865 6.327534 8.914838 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718924315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2549 2084. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000733 -0.000003500 -0.000002502 2 9 0.000000491 -0.000002537 -0.000000478 3 9 -0.000000385 0.000001667 0.000000462 4 8 -0.000000388 0.000001636 0.000000687 5 7 0.000000095 -0.000001131 0.000003478 6 7 0.000000121 -0.000000282 -0.000001682 7 7 -0.000000292 0.000000550 0.000004454 8 7 0.000000067 -0.000001040 0.000006134 9 7 -0.000000538 0.000002489 -0.000000800 10 6 0.000000027 0.000000084 0.000000289 11 6 0.000000147 -0.000000383 -0.000001821 12 6 0.000000237 -0.000001473 0.000001573 13 6 -0.000000089 0.000000540 0.000000303 14 6 -0.000000166 0.000001231 -0.000003125 15 6 0.000000252 -0.000001249 -0.000001924 16 6 0.000000218 -0.000000810 0.000000027 17 6 -0.000000472 0.000002319 0.000000683 18 6 0.000000386 -0.000001399 -0.000001936 19 6 -0.000000001 -0.000000472 -0.000000056 20 6 -0.000000562 0.000002703 0.000000758 21 6 0.000000421 -0.000002011 0.000004621 22 6 0.000000673 -0.000003209 -0.000002396 23 6 -0.000000176 0.000001312 0.000000466 24 6 0.000000148 -0.000000592 -0.000001723 25 6 -0.000000203 0.000000416 0.000005984 26 6 0.000000267 -0.000001626 -0.000002148 27 6 -0.000000254 0.000001220 -0.000000953 28 6 0.000000201 -0.000000867 -0.000001818 29 6 -0.000000466 0.000002098 -0.000000932 30 6 -0.000000227 0.000000992 -0.000001201 31 6 -0.000000086 0.000001941 -0.000001144 32 1 0.000000328 -0.000001501 -0.000002244 33 1 0.000000266 -0.000001616 0.000001654 34 1 0.000000503 -0.000002775 0.000001199 35 1 -0.000000381 0.000002303 -0.000002778 36 1 -0.000000286 0.000001780 -0.000003126 37 1 -0.000000035 0.000000781 -0.000004593 38 1 -0.000000389 0.000001820 0.000002090 39 1 -0.000000675 0.000003371 0.000000955 40 1 0.000000319 -0.000001555 -0.000000270 41 1 -0.000000803 0.000004078 0.000001103 42 1 0.000000522 -0.000003328 0.000004278 43 1 0.000000893 -0.000004328 -0.000002599 44 1 -0.000000454 0.000001460 0.000007059 45 1 0.000000654 -0.000003038 -0.000002630 46 1 -0.000000376 0.000002053 -0.000000792 47 1 0.000000385 -0.000001620 -0.000002209 48 1 -0.000000649 0.000003496 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007059 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000066 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.55D-11 DEPred=-1.99D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.25196460D-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: 0.39874 0.60126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 0.00000 2.90056 R19 2.89456 -0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 0.00000 2.64098 R50 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 -0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 -0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 -0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 -0.00000 0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 -0.00000 -0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 -0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 0.00000 0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 0.00000 0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 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3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 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 0.000050 0.000004 NO Predicted change in Energy=-2.573331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737113 2.564728 2 9 0 -3.544769 -1.107354 1.738471 3 9 0 -7.011360 -1.099617 -1.401377 4 8 0 -0.866050 0.263449 -1.274714 5 7 0 -2.120230 2.042329 0.700297 6 7 0 1.542515 -1.025604 0.240073 7 7 0 -1.828623 2.733607 -0.426374 8 7 0 -3.467520 3.764111 0.718012 9 7 0 8.636006 0.981233 -1.648085 10 6 0 -1.556168 -0.220576 -0.145412 11 6 0 -0.890711 -1.571325 0.260464 12 6 0 -1.423943 0.804098 1.004464 13 6 0 -3.034910 -0.459621 -0.480258 14 6 0 -0.808312 -2.532585 -0.929244 15 6 0 0.475824 -1.395634 0.874107 16 6 0 -3.959173 -0.888790 0.467931 17 6 0 -3.520982 -0.258257 -1.770964 18 6 0 2.648803 -0.981817 1.064799 19 6 0 -5.295041 -1.111711 0.193913 20 6 0 -4.854991 -0.468488 -2.098782 21 6 0 -3.099318 2.671337 1.364238 22 6 0 2.405617 -1.334704 2.360989 23 6 0 -5.718589 -0.891579 -1.105047 24 6 0 3.945426 -0.568349 0.497406 25 6 0 -2.664378 3.753308 -0.371705 26 6 0 5.125016 -0.624113 1.248517 27 6 0 4.006309 -0.107597 -0.821882 28 6 0 6.332192 -0.226218 0.702667 29 6 0 5.208890 0.291928 -1.378898 30 6 0 6.379029 0.235029 -0.616877 31 6 0 7.627737 0.647700 -1.187521 32 1 0 -1.534397 -2.011856 1.025333 33 1 0 -0.367337 1.031222 1.152835 34 1 0 -1.840854 0.414389 1.931278 35 1 0 -0.152136 -2.126649 -1.698671 36 1 0 -1.796711 -2.698759 -1.361668 37 1 0 -0.410343 -3.496140 -0.604018 38 1 0 -1.061901 1.216661 -1.354036 39 1 0 -2.822843 0.065021 -2.532462 40 1 0 -5.975419 -1.444147 0.967275 41 1 0 -5.224054 -0.310151 -3.104679 42 1 0 -3.501569 2.306805 2.298562 43 1 0 3.091889 -1.375313 3.193033 44 1 0 -2.689520 4.510778 -1.142134 45 1 0 5.107740 -0.987406 2.269352 46 1 0 3.094566 -0.065954 -1.403996 47 1 0 7.240176 -0.273856 1.292375 48 1 0 5.246009 0.649097 -2.401535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418639 0.000000 3 F 8.739289 4.677174 0.000000 4 O 4.621168 4.258394 6.295937 0.000000 5 N 5.098875 3.609380 6.181587 2.939056 0.000000 6 N 2.557018 5.303992 8.710259 3.123687 4.799971 7 N 5.965178 4.731246 6.519586 2.783506 1.353620 8 N 7.173655 4.977799 6.380162 4.795126 2.186329 9 N 9.344851 12.814142 15.787048 9.536441 11.060626 10 C 3.868226 2.879222 5.666505 1.409208 2.480752 11 C 2.833560 3.073076 6.359762 2.392442 3.842352 12 C 3.690288 2.947935 6.374279 2.407944 1.452773 13 C 5.022897 2.366912 4.131611 2.420319 2.913779 14 C 3.907552 4.078747 6.383895 2.817888 5.030544 15 C 1.746420 4.122548 7.830925 3.028302 4.311531 16 C 5.224228 1.354168 3.585332 3.732543 3.468021 17 C 6.263112 3.610771 3.609324 2.750837 3.655399 18 C 2.534895 6.231366 9.970690 4.402068 5.658798 19 C 6.523378 2.334337 2.343256 4.864554 4.503756 20 C 7.400926 4.104795 2.352579 4.138414 4.649513 21 C 5.974352 3.823216 6.096949 4.213012 1.339807 22 C 1.715954 5.987179 10.143477 5.145506 5.886046 23 C 7.484976 3.585755 1.342516 4.990992 4.981493 24 C 3.981275 7.611425 11.132780 5.194478 6.606738 25 C 7.101082 5.371588 6.596010 4.028464 2.091108 26 C 4.702330 8.697054 12.431399 6.561047 7.739770 27 C 4.972722 8.035776 11.077407 4.907404 6.668859 28 C 6.075434 9.970138 13.536625 7.480942 8.751557 29 C 6.288947 9.396942 12.299244 6.075900 7.816838 30 C 6.760020 10.287440 13.479586 7.274938 8.788554 31 C 8.189622 11.681889 14.744559 8.502921 10.026550 32 H 2.768340 2.316955 6.059557 3.303622 4.109169 33 H 3.302358 3.874603 7.430176 2.594452 2.073587 34 H 3.426772 2.292641 6.335056 3.354312 2.059989 35 H 4.375176 4.935875 6.942055 2.530214 5.197001 36 H 4.777772 3.898607 5.454484 3.106182 5.180182 37 H 3.805461 4.584558 7.067710 3.846039 5.941346 38 H 5.231108 4.596659 6.384626 0.976351 2.453991 39 H 6.480298 4.487371 4.492150 2.334596 3.854107 40 H 6.918743 2.572204 2.608138 5.835071 5.204736 41 H 8.358694 5.187642 2.592095 4.761301 5.444790 42 H 5.873669 3.460066 6.132854 4.887695 2.128966 43 H 2.451549 6.799469 11.102264 6.189636 6.712689 44 H 8.037866 6.371243 7.086751 4.624112 3.132392 45 H 4.431611 8.669610 12.663311 7.057706 7.992796 46 H 4.903113 7.418921 10.158652 3.976393 6.005581 47 H 6.773650 10.826299 14.527370 8.519950 9.660873 48 H 7.111387 9.874337 12.421812 6.227015 8.113195 6 7 8 9 10 6 N 0.000000 7 N 5.093171 0.000000 8 N 6.947679 2.248898 0.000000 9 N 7.609872 10.680443 12.642712 0.000000 10 C 3.224671 2.979995 4.502943 10.372213 0.000000 11 C 2.493755 4.459133 5.942742 10.045718 1.559517 12 C 3.568189 2.435994 3.608315 10.405286 1.545850 13 C 4.668193 3.413903 4.411680 11.817367 1.534908 14 C 3.027322 5.387642 7.030876 10.102416 2.553246 15 C 1.294894 4.904320 6.495944 8.865637 2.559135 16 C 5.508104 4.296602 4.685483 12.907869 2.568489 17 C 5.502008 3.690969 4.730466 12.220631 2.550360 18 C 1.380567 6.006273 7.749419 6.860023 4.441383 19 C 6.838254 5.214142 5.233369 14.207303 3.858553 20 C 6.834376 4.712671 5.270134 13.576149 3.841790 21 C 6.039680 2.196550 1.321868 12.233086 3.608811 22 C 2.310579 6.499949 7.949278 7.762344 4.818616 23 C 7.385860 5.360448 5.483275 14.486432 4.323990 24 C 2.459529 6.715350 8.588984 5.385711 5.549928 25 C 6.396109 1.319570 1.353749 11.705223 4.131718 26 C 3.743324 7.901433 9.662796 4.826437 6.836966 27 C 2.835624 6.501946 8.556840 4.827242 5.604598 28 C 4.877911 8.754096 10.580988 3.505928 7.933819 29 C 4.218917 7.509706 9.577744 3.506099 6.895662 30 C 5.071038 8.581651 10.544708 2.591169 7.962236 31 C 6.470540 9.713552 11.681087 1.157571 9.283534 32 H 3.325164 4.971262 6.098623 10.933566 2.140047 33 H 2.951474 2.743606 4.155585 9.429096 2.160037 34 H 4.047337 3.307181 3.916465 11.085926 2.190175 35 H 2.800513 5.296361 7.178662 9.321639 2.831437 36 H 4.063920 5.512385 6.991806 11.066434 2.771016 37 H 3.260321 6.391621 7.987824 10.147581 3.500364 38 H 3.788392 1.936374 4.070613 9.705220 1.941835 39 H 5.285145 3.541953 4.966333 11.529388 2.717359 40 H 7.564611 6.049116 5.785987 15.040490 4.718578 41 H 7.581932 5.288358 5.856449 13.996093 4.713669 42 H 6.386322 3.225862 2.150125 12.831753 4.018115 43 H 3.353033 7.361710 8.692828 7.728323 5.838070 44 H 7.104374 2.100426 2.150102 11.873551 4.966251 45 H 4.102471 8.320217 9.925656 5.627656 7.129291 46 H 2.456166 5.747267 7.888808 5.644798 4.820505 47 H 5.842586 9.707835 11.458177 3.488538 8.913234 48 H 4.847533 7.635238 9.765268 3.488565 7.219144 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075143 0.000000 15 C 1.508258 2.909455 3.877587 2.488722 0.000000 16 C 3.150295 3.095340 1.391946 3.818650 4.482307 17 C 3.573399 3.637193 1.393821 3.638632 4.925900 18 C 3.677313 4.447515 5.913077 4.281674 2.220235 19 C 4.428747 4.394623 2.447022 4.838502 5.817745 20 C 4.743186 4.798094 2.435651 4.690834 6.173756 21 C 4.908813 2.534344 3.634448 6.131033 5.437106 22 C 3.915861 4.591314 6.199822 4.752882 2.436930 23 C 5.063110 5.076350 2.789100 5.180215 6.522413 24 C 4.944727 5.565145 7.049308 5.337750 3.586703 25 C 5.647765 3.482866 4.230585 6.577863 6.158288 26 C 6.169476 6.707325 8.342668 6.602219 4.727622 27 C 5.224440 5.801238 7.058285 5.391907 4.123073 28 C 7.360379 7.830087 9.444384 7.679144 5.974443 29 C 6.585161 7.066626 8.326621 6.662340 5.506887 30 C 7.542000 7.989928 9.440521 7.708121 6.303167 31 C 8.921025 9.314621 10.743296 9.019303 7.718508 32 H 1.092440 2.818197 2.632067 2.149123 2.107983 33 H 2.800624 1.090878 3.464903 4.150931 2.584229 34 H 2.763594 1.088427 2.829340 4.234782 3.124226 35 H 2.166123 4.184938 3.545969 1.089664 2.747345 36 H 2.173305 4.243529 2.706244 1.091575 3.444015 37 H 2.164023 4.701770 4.015484 1.092057 2.717034 38 H 3.226265 2.421529 2.732430 3.781746 3.762088 39 H 3.769774 3.874661 2.128793 3.657348 4.961796 40 H 5.135174 5.076606 3.422168 5.610747 6.452099 41 H 5.629619 5.706790 3.420860 5.400973 7.035455 42 H 5.100031 2.872168 3.948763 6.410309 5.617542 43 H 4.949695 5.471052 7.202029 5.791719 3.495944 44 H 6.495766 4.466435 5.026155 7.293368 6.997880 45 H 6.352795 6.890016 8.610555 6.900599 4.854689 46 H 4.573730 5.193707 6.211179 4.641348 3.716936 47 H 8.298168 8.735665 10.428525 8.649601 6.869482 48 H 7.048109 7.490868 8.572874 6.996109 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635530 6.828715 0.000000 19 C 1.381782 2.781440 7.992494 0.000000 20 C 2.750847 1.389691 8.159576 2.421535 0.000000 21 C 3.770573 4.311591 6.817338 4.527947 4.993335 22 C 6.655303 7.304543 1.365202 8.002879 8.564830 23 C 2.360044 2.382019 8.644629 1.383888 1.382865 24 C 7.911147 7.809540 1.474491 9.261402 9.175920 25 C 4.891887 4.334092 7.260499 5.559560 5.060153 26 C 9.121506 9.165392 2.508652 10.484633 10.527544 27 C 8.106959 7.588384 2.483274 9.410376 8.960097 28 C 10.315343 10.158982 3.777489 11.671995 11.535158 29 C 9.426466 8.755974 3.761400 10.713379 10.118209 30 C 10.455535 9.979252 4.268880 11.779431 11.353157 31 C 11.804991 11.200674 5.702460 13.114955 12.565618 32 H 2.729746 3.852390 4.308329 3.955245 4.813359 33 H 4.129991 4.489637 3.627282 5.458384 5.741183 34 H 2.885643 4.120908 4.780920 4.156780 5.109391 35 H 4.551922 3.852952 4.097886 5.573279 5.002642 36 H 3.361497 3.016071 5.347731 4.144498 3.856231 37 H 4.532278 4.639151 4.297109 5.493857 5.581746 38 H 4.018293 2.897636 4.945037 5.073158 4.216860 39 H 3.347142 1.082491 6.631369 3.863881 2.145306 40 H 2.150119 3.863748 8.637156 1.082366 3.407048 41 H 3.833835 2.163779 8.934068 3.395327 1.083100 42 H 3.711124 4.810506 7.082675 4.396856 5.373141 43 H 7.574983 8.343809 2.209195 8.910937 9.590544 44 H 5.775782 4.881645 7.971000 6.339253 5.513396 45 H 9.244662 9.555662 2.738129 10.608523 10.890633 46 H 7.344142 6.628509 2.670667 8.604210 7.990007 47 H 11.246479 11.188692 4.651205 12.611117 12.563077 48 H 9.763929 8.836348 4.628264 10.997750 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064811 8.843782 0.000000 24 C 7.802268 2.535992 9.801301 0.000000 25 C 2.091251 7.685072 5.607224 7.944909 0.000000 26 C 8.860759 3.022857 11.099305 1.399540 9.080836 27 C 7.936720 3.768112 9.760555 1.398756 7.720577 28 C 9.888725 4.404176 12.203764 2.419884 9.895917 29 C 9.067122 4.948840 10.994793 2.420109 8.659327 30 C 9.984962 5.207663 12.159766 2.794542 9.706781 31 C 11.210543 6.617581 13.435050 4.228139 10.781372 32 H 4.949356 4.215000 4.827111 5.691299 6.038682 33 H 3.193492 3.840119 6.118095 4.646304 3.874322 34 H 2.645578 4.612645 5.095257 6.041755 4.138877 35 H 6.409989 4.863139 5.732642 4.903169 6.530398 36 H 6.161596 5.777402 4.325839 6.400542 6.584985 37 H 7.010163 4.625225 5.933990 5.362632 7.595336 38 H 3.695425 5.686348 5.117754 5.629158 3.157132 39 H 4.696125 7.296703 3.367186 7.442494 4.277551 40 H 5.036540 8.496834 2.160048 9.970505 6.306298 41 H 5.777109 9.441140 2.140363 9.855001 5.525648 42 H 1.080579 6.939692 5.170047 8.183423 3.150172 43 H 7.619115 1.079313 9.814887 2.940430 8.493805 44 H 3.135821 8.508933 6.193714 8.515170 1.080719 45 H 9.031137 2.725891 11.340421 2.160180 9.479207 46 H 7.315742 4.032306 8.856790 2.142823 6.986976 47 H 10.751022 5.063625 13.193134 3.402070 10.820693 48 H 9.376299 5.889391 11.147958 3.402579 8.736736 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143112 8.073156 7.520616 8.388543 33 H 5.737180 4.932058 6.831361 6.168511 7.019918 34 H 7.075874 6.483955 8.289665 7.789169 8.607656 35 H 6.228312 4.705103 7.171093 5.890023 7.028792 36 H 7.682937 6.378128 8.743798 7.617279 8.718058 37 H 6.505431 5.571041 7.606681 6.820973 7.747087 38 H 6.959862 5.265320 7.809259 6.338656 7.541514 39 H 8.828316 7.042243 9.714192 8.117322 9.400681 40 H 11.134236 10.228506 12.370556 11.558860 12.568276 41 H 11.231747 9.510614 12.167570 10.591843 11.879306 42 H 9.171196 8.481435 10.279394 9.667240 10.508009 43 H 2.911881 4.308458 4.245222 5.306971 5.283362 44 H 9.651387 8.140397 10.355370 8.957657 10.039745 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339398 3.261688 0.000000 34 H 9.971738 2.607933 1.776995 0.000000 35 H 8.275549 3.056799 4.260229 4.741853 0.000000 36 H 10.002466 2.497683 4.720020 4.531791 1.773557 37 H 9.062153 2.474143 4.856479 4.875071 1.772129 38 H 8.709836 4.038313 2.607913 3.470403 3.481978 39 H 10.552866 4.316412 4.532600 4.583812 3.554053 40 H 13.930715 4.477537 6.132901 4.634445 6.440784 41 H 13.029255 5.793649 6.596469 6.109980 5.567843 42 H 11.779934 4.913421 3.572564 2.544427 6.844859 43 H 6.622368 5.148459 4.681887 5.396945 5.917514 44 H 11.016860 6.969718 4.771448 5.191001 7.127656 45 H 4.579730 6.834843 5.941207 7.096639 6.686508 46 H 4.594105 5.578125 4.441391 5.976049 3.856731 47 H 2.673828 8.949027 7.719906 9.129457 8.186909 48 H 2.673286 8.049721 6.655014 8.309752 6.110545 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983782 4.816383 0.000000 39 H 3.172094 4.713906 2.411613 0.000000 40 H 4.945668 6.135936 6.050706 4.946158 0.000000 41 H 4.526612 6.290917 4.766490 2.496799 4.293169 42 H 6.431135 7.187129 4.525690 5.368897 4.686353 43 H 6.811403 5.584007 6.681926 8.357027 9.336745 44 H 7.267924 8.342358 3.680387 4.659994 7.120945 45 H 7.986519 6.708148 7.486743 9.330550 11.168726 46 H 5.555002 4.968957 4.350151 6.025472 9.475599 47 H 9.725709 8.515273 8.840227 10.770727 13.271294 48 H 7.866979 7.239363 6.419432 8.091023 11.901722 41 42 43 44 45 41 H 0.000000 42 H 6.245833 0.000000 43 H 10.485736 7.604719 0.000000 44 H 5.789370 4.165970 9.320108 0.000000 45 H 11.665542 9.218074 2.251070 10.132399 0.000000 46 H 8.494198 7.927668 4.779865 7.380427 4.288990 47 H 13.217127 11.093120 4.694038 11.287976 2.451717 48 H 10.537399 10.067722 6.327532 8.914667 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745620 0.0626628 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721379826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000804 -0.000003654 -0.000002368 2 9 0.000000578 -0.000002514 -0.000000418 3 9 -0.000000316 0.000001677 0.000000457 4 8 -0.000000132 0.000001912 0.000000741 5 7 0.000000198 -0.000000897 0.000003422 6 7 -0.000000121 -0.000000569 -0.000001708 7 7 -0.000000046 0.000000506 0.000004462 8 7 -0.000000020 -0.000001335 0.000006407 9 7 -0.000000524 0.000002460 -0.000000817 10 6 -0.000000232 0.000000132 0.000000202 11 6 0.000000160 -0.000000537 -0.000001873 12 6 0.000000209 -0.000001534 0.000001664 13 6 -0.000000123 0.000000491 0.000000475 14 6 -0.000000222 0.000001297 -0.000003121 15 6 0.000000343 -0.000000974 -0.000002034 16 6 0.000000216 -0.000000737 -0.000000246 17 6 -0.000000486 0.000002279 0.000000678 18 6 0.000000479 -0.000001420 -0.000001815 19 6 0.000000061 -0.000000475 -0.000000033 20 6 -0.000000488 0.000002718 0.000000736 21 6 0.000000079 -0.000001950 0.000004605 22 6 0.000000619 -0.000003078 -0.000002404 23 6 -0.000000319 0.000001281 0.000000531 24 6 0.000000143 -0.000000597 -0.000001679 25 6 -0.000000133 0.000000296 0.000005878 26 6 0.000000389 -0.000001561 -0.000002095 27 6 -0.000000161 0.000001267 -0.000001217 28 6 0.000000179 -0.000000790 -0.000001906 29 6 -0.000000426 0.000002010 -0.000000873 30 6 -0.000000195 0.000000982 -0.000001222 31 6 -0.000000274 0.000001919 -0.000001038 32 1 0.000000342 -0.000001513 -0.000002212 33 1 0.000000275 -0.000001659 0.000001583 34 1 0.000000492 -0.000002671 0.000001204 35 1 -0.000000397 0.000002281 -0.000002755 36 1 -0.000000276 0.000001787 -0.000003111 37 1 -0.000000046 0.000000784 -0.000004591 38 1 -0.000000413 0.000001774 0.000002003 39 1 -0.000000730 0.000003364 0.000000946 40 1 0.000000327 -0.000001554 -0.000000255 41 1 -0.000000813 0.000004084 0.000001064 42 1 0.000000575 -0.000003288 0.000004192 43 1 0.000000903 -0.000004329 -0.000002577 44 1 -0.000000470 0.000001465 0.000007067 45 1 0.000000649 -0.000002973 -0.000002572 46 1 -0.000000349 0.000001993 -0.000000812 47 1 0.000000354 -0.000001577 -0.000002156 48 1 -0.000000663 0.000003426 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007067 RMS 0.000001921 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 0.000000067 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 6.37D-11 DEPred=-2.57D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.54885212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63523 0.36477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.783071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737053 2.564745 2 9 0 -3.544778 -1.107352 1.738461 3 9 0 -7.011338 -1.099639 -1.401422 4 8 0 -0.866040 0.263486 -1.274688 5 7 0 -2.120266 2.042334 0.700325 6 7 0 1.542526 -1.025595 0.240075 7 7 0 -1.828658 2.733628 -0.426335 8 7 0 -3.467606 3.764076 0.718029 9 7 0 8.636034 0.981147 -1.648122 10 6 0 -1.556167 -0.220556 -0.145397 11 6 0 -0.890702 -1.571303 0.260475 12 6 0 -1.423962 0.804111 1.004487 13 6 0 -3.034903 -0.459610 -0.480260 14 6 0 -0.808300 -2.532559 -0.929235 15 6 0 0.475833 -1.395605 0.874116 16 6 0 -3.959172 -0.888789 0.467918 17 6 0 -3.520963 -0.258248 -1.770971 18 6 0 2.648814 -0.981797 1.064802 19 6 0 -5.295035 -1.111721 0.193886 20 6 0 -4.854967 -0.468491 -2.098803 21 6 0 -3.099386 2.671307 1.364252 22 6 0 2.405625 -1.334655 2.360999 23 6 0 -5.718571 -0.891590 -1.105077 24 6 0 3.945440 -0.568350 0.497400 25 6 0 -2.664444 3.753304 -0.371673 26 6 0 5.125031 -0.624119 1.248509 27 6 0 4.006325 -0.107616 -0.821894 28 6 0 6.332210 -0.226246 0.702651 29 6 0 5.208909 0.291888 -1.378917 30 6 0 6.379049 0.234985 -0.616899 31 6 0 7.627761 0.647632 -1.187551 32 1 0 -1.534386 -2.011838 1.025344 33 1 0 -0.367360 1.031250 1.152864 34 1 0 -1.840871 0.414391 1.931297 35 1 0 -0.152132 -2.126617 -1.698665 36 1 0 -1.796699 -2.698742 -1.361655 37 1 0 -0.410321 -3.496111 -0.604013 38 1 0 -1.061904 1.216695 -1.354008 39 1 0 -2.822819 0.065037 -2.532461 40 1 0 -5.975418 -1.444164 0.967241 41 1 0 -5.224021 -0.310154 -3.104704 42 1 0 -3.501643 2.306756 2.298566 43 1 0 3.091895 -1.375250 3.193045 44 1 0 -2.689592 4.510780 -1.142096 45 1 0 5.107753 -0.987400 2.269348 46 1 0 3.094582 -0.065970 -1.404007 47 1 0 7.240195 -0.273888 1.292358 48 1 0 5.246030 0.649044 -2.401559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621149 4.258392 6.295940 0.000000 5 N 5.098854 3.609360 6.181579 2.939057 0.000000 6 N 2.557018 5.304008 8.710257 3.123688 4.800006 7 N 5.965155 4.731230 6.519578 2.783512 1.353620 8 N 7.173637 4.977755 6.380112 4.795122 2.186329 9 N 9.344851 12.814170 15.787045 9.536451 11.060711 10 C 3.868215 2.879220 5.666505 1.409209 2.480750 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690268 2.947927 6.374279 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913772 14 C 3.907564 4.078741 6.383878 2.817897 5.030543 15 C 1.746420 4.122559 7.830925 3.028294 4.311537 16 C 5.224235 1.354168 3.585332 3.732543 3.468007 17 C 6.263107 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231385 9.970691 4.402061 5.658828 19 C 6.523387 2.334337 2.343256 4.864555 4.503742 20 C 7.400925 4.104795 2.352578 4.138417 4.649510 21 C 5.974334 3.823175 6.096913 4.213008 1.339807 22 C 1.715954 5.987196 10.143482 5.145489 5.886049 23 C 7.484981 3.585755 1.342516 4.990995 4.981484 24 C 3.981276 7.611447 11.132779 5.194476 6.606787 25 C 7.101061 5.371558 6.595978 4.028464 2.091107 26 C 4.702330 8.697077 12.431400 6.561044 7.739820 27 C 4.972723 8.035798 11.077403 4.907411 6.668924 28 C 6.075434 9.970163 13.536625 7.480943 8.751618 29 C 6.288947 9.396966 12.299240 6.075910 7.816913 30 C 6.760020 10.287465 13.479583 7.274945 8.788627 31 C 8.189622 11.681916 14.744555 8.502930 10.026630 32 H 2.768344 2.316961 6.059562 3.303624 4.109160 33 H 3.302337 3.874601 7.430175 2.594446 2.073587 34 H 3.426753 2.292637 6.335063 3.354312 2.059989 35 H 4.375189 4.935867 6.942027 2.530220 5.197005 36 H 4.777780 3.898592 5.454463 3.106201 5.180179 37 H 3.805480 4.584558 7.067698 3.846044 5.941345 38 H 5.231089 4.596654 6.384623 0.976351 2.453996 39 H 6.480289 4.487371 4.492150 2.334601 3.854114 40 H 6.918756 2.572204 2.608139 5.835071 5.204720 41 H 8.358692 5.187642 2.592095 4.761304 5.444790 42 H 5.873653 3.460017 6.132813 4.887689 2.128966 43 H 2.451549 6.799486 11.102270 6.189616 6.712686 44 H 8.037845 6.371213 7.086715 4.624114 3.132391 45 H 4.431610 8.669633 12.663314 7.057699 7.992833 46 H 4.903114 7.418941 10.158646 3.976404 6.005647 47 H 6.773649 10.826325 14.527371 8.519950 9.660933 48 H 7.111387 9.874361 12.421805 6.227030 8.113277 6 7 8 9 10 6 N 0.000000 7 N 5.093205 0.000000 8 N 6.947720 2.248898 0.000000 9 N 7.609873 10.680531 12.642843 0.000000 10 C 3.224682 2.979996 4.502932 10.372233 0.000000 11 C 2.493754 4.459136 5.942731 10.045718 1.559517 12 C 3.568221 2.435994 3.608314 10.405344 1.545851 13 C 4.668198 3.413899 4.411650 11.817379 1.534907 14 C 3.027311 5.387649 7.030861 10.102395 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559134 16 C 5.508113 4.296590 4.685440 12.907885 2.568487 17 C 5.502004 3.690971 4.730440 12.220629 2.550361 18 C 1.380567 6.006299 7.749462 6.860023 4.441388 19 C 6.838259 5.214130 5.233318 14.207314 3.858552 20 C 6.834371 4.712670 5.270098 13.576143 3.841790 21 C 6.039719 2.196551 1.321868 12.233198 3.608800 22 C 2.310579 6.499946 7.949292 7.762344 4.818613 23 C 7.385859 5.360440 5.483227 14.486433 4.323989 24 C 2.459529 6.715397 8.589054 5.385711 5.549939 25 C 6.396148 1.319570 1.353749 11.705340 4.131711 26 C 3.743323 7.901478 9.662871 4.826437 6.836976 27 C 2.835625 6.502012 8.556927 4.827242 5.604615 28 C 4.877911 8.754155 10.581083 3.505928 7.933833 29 C 4.218918 7.509785 9.577849 3.506099 6.895682 30 C 5.071038 8.581725 10.544816 2.591169 7.962254 31 C 6.470541 9.713634 11.681209 1.157571 9.283553 32 H 3.325163 4.971259 6.098603 10.933564 2.140047 33 H 2.951518 2.743602 4.155592 9.429164 2.160037 34 H 4.047365 3.307180 3.916463 11.085982 2.190177 35 H 2.800505 5.296371 7.178652 9.321620 2.831435 36 H 4.063912 5.512394 6.991783 11.066416 2.771019 37 H 3.260298 6.391627 7.987810 10.147539 3.500365 38 H 3.788406 1.936382 4.070613 9.705256 1.941836 39 H 5.285137 3.541963 4.966319 11.529381 2.717361 40 H 7.564618 6.049101 5.785930 15.040505 4.718576 41 H 7.581923 5.288361 5.856417 13.996078 4.713669 42 H 6.386360 3.225862 2.150125 12.831867 4.018102 43 H 3.353033 7.361700 8.692838 7.728323 5.838064 44 H 7.104412 2.100426 2.150102 11.873676 4.966246 45 H 4.102470 8.320250 9.925720 5.627656 7.129297 46 H 2.456169 5.747337 7.888891 5.644797 4.820525 47 H 5.842585 9.707892 11.458273 3.488539 8.913247 48 H 4.847535 7.635327 9.765384 3.488565 7.219166 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818640 4.482313 17 C 3.573396 3.637196 1.393821 3.638620 4.925896 18 C 3.677313 4.447540 5.913081 4.281668 2.220235 19 C 4.428746 4.394621 2.447022 4.838488 5.817750 20 C 4.743183 4.798096 2.435651 4.690819 6.173752 21 C 4.908803 2.534343 3.634422 6.131018 5.437112 22 C 3.915862 4.591315 6.199822 4.752886 2.436931 23 C 5.063108 5.076351 2.789100 5.180199 6.522413 24 C 4.944726 5.565183 7.049314 5.337738 3.586703 25 C 5.647761 3.482865 4.230565 6.577858 6.158294 26 C 6.169475 6.707361 8.342675 6.602207 4.727622 27 C 5.224440 5.801287 7.058293 5.391891 4.123074 28 C 7.360378 7.830131 9.444392 7.679129 5.974442 29 C 6.585161 7.066680 8.326630 6.662321 5.506887 30 C 7.541999 7.989980 9.440531 7.708103 6.303167 31 C 8.921024 9.314677 10.743307 9.019283 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124233 35 H 2.166123 4.184943 3.545954 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226267 2.421531 2.732427 3.781753 3.762085 39 H 3.769772 3.874666 2.128794 3.657339 4.961789 40 H 5.135174 5.076601 3.422168 5.610733 6.452105 41 H 5.629616 5.706793 3.420859 5.400957 7.035449 42 H 5.100017 2.872167 3.948735 6.410286 5.617548 43 H 4.949696 5.471048 7.202029 5.791725 3.495944 44 H 6.495763 4.466434 5.026136 7.293367 6.997886 45 H 6.352794 6.890043 8.610561 6.900590 4.854688 46 H 4.573731 5.193758 6.211187 4.641332 3.716937 47 H 8.298166 8.735707 10.428533 8.649587 6.869481 48 H 7.048110 7.490927 8.572885 6.996088 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828710 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770534 4.311571 6.817378 4.527905 4.993310 22 C 6.655313 7.304538 1.365201 8.002889 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809536 1.474491 9.261411 9.175914 25 C 4.891857 4.334076 7.260534 5.559526 5.060130 26 C 9.121520 9.165389 2.508652 10.484644 10.527539 27 C 8.106972 7.588380 2.483274 9.410384 8.960090 28 C 10.315358 10.158980 3.777489 11.672006 11.535153 29 C 9.426480 8.755972 3.761400 10.713387 10.118202 30 C 10.455550 9.979249 4.268880 11.779441 11.353151 31 C 11.805007 11.200672 5.702460 13.114966 12.565612 32 H 2.729752 3.852394 4.308329 3.955251 4.813364 33 H 4.129990 4.489636 3.627316 5.458383 5.741183 34 H 2.885646 4.120916 4.780944 4.156785 5.109399 35 H 4.551907 3.852928 4.097884 5.573259 5.002614 36 H 3.361481 3.016063 5.347726 4.144477 3.856217 37 H 4.532274 4.639142 4.297095 5.493850 5.581734 38 H 4.018288 2.897635 4.945042 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711080 4.810484 7.082717 4.396808 5.373112 43 H 7.574992 8.343803 2.209195 8.910948 9.590541 44 H 5.775753 4.881628 7.971034 6.339219 5.513372 45 H 9.244675 9.555658 2.738128 10.608534 10.890629 46 H 7.344153 6.628505 2.670668 8.604215 7.989999 47 H 11.246494 11.188689 4.651204 12.611130 12.563073 48 H 9.763943 8.836345 4.628265 10.997758 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064776 8.843786 0.000000 24 C 7.802332 2.535992 9.801302 0.000000 25 C 2.091251 7.685077 5.607193 7.944970 0.000000 26 C 8.860828 3.022857 11.099307 1.399540 9.080900 27 C 7.936799 3.768112 9.760554 1.398756 7.720658 28 C 9.888809 4.404176 12.203766 2.419884 9.895998 29 C 9.067215 4.948840 10.994792 2.420109 8.659424 30 C 9.985057 5.207662 12.159766 2.794542 9.706878 31 C 11.210649 6.617581 13.435051 4.228139 10.781481 32 H 4.949336 4.215001 4.827116 5.691298 6.038671 33 H 3.193499 3.840122 6.118094 4.646353 3.874324 34 H 2.645576 4.612649 5.095264 6.041791 4.138875 35 H 6.409980 4.863146 5.732616 4.903161 6.530397 36 H 6.161573 5.777405 4.325819 6.400532 6.584978 37 H 7.010148 4.625229 5.933979 5.362606 7.595332 38 H 3.695425 5.686336 5.117751 5.629173 3.157135 39 H 4.696116 7.296692 3.367186 7.442484 4.277546 40 H 5.036495 8.496848 2.160049 9.970517 6.306260 41 H 5.777088 9.441133 2.140363 9.854990 5.525630 42 H 1.080579 6.939711 5.170008 8.183489 3.150172 43 H 7.619125 1.079313 9.814892 2.940430 8.493805 44 H 3.135821 8.508938 6.193681 8.515231 1.080719 45 H 9.031194 2.725892 11.340425 2.160180 9.479257 46 H 7.315817 4.032306 8.856787 2.142824 6.987055 47 H 10.751106 5.063624 13.193138 3.402070 10.820774 48 H 9.376399 5.889390 11.147955 3.402579 8.736845 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143112 8.073154 7.520615 8.388542 33 H 5.737225 4.932119 6.831415 6.168578 7.019981 34 H 7.075910 6.484000 8.289708 7.789219 8.607705 35 H 6.228305 4.705088 7.171082 5.890006 7.028777 36 H 7.682927 6.378116 8.743785 7.617265 8.718044 37 H 6.505406 5.571008 7.606650 6.820936 7.747051 38 H 6.959875 5.265348 7.809280 6.338690 7.541543 39 H 8.828307 7.042234 9.714184 8.117314 9.400673 40 H 11.134251 10.228516 12.370572 11.558871 12.568289 41 H 11.231737 9.510601 12.167558 10.591828 11.879293 42 H 9.171268 8.481512 10.279481 9.667332 10.508105 43 H 2.911882 4.308458 4.245222 5.306970 5.283361 44 H 9.651452 8.140480 10.355454 8.957760 10.039847 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339464 3.261686 0.000000 34 H 9.971791 2.607924 1.776995 0.000000 35 H 8.275532 3.056800 4.260242 4.741855 0.000000 36 H 10.002449 2.497680 4.720027 4.531785 1.773557 37 H 9.062113 2.474145 4.856486 4.875069 1.772128 38 H 8.709869 4.038314 2.607909 3.470406 3.481984 39 H 10.552859 4.316416 4.532601 4.583821 3.554031 40 H 13.930729 4.477543 6.132899 4.634448 6.440765 41 H 13.029241 5.793654 6.596469 6.109990 5.567813 42 H 11.780040 4.913395 3.572574 2.544425 6.844844 43 H 6.622367 5.148461 4.681883 5.396944 5.917524 44 H 11.016976 6.969709 4.771450 5.191000 7.127658 45 H 4.579730 6.834840 5.941241 7.096667 6.686504 46 H 4.594104 5.578126 4.441455 5.976094 3.856714 47 H 2.673828 8.949025 7.719957 9.129498 8.186899 48 H 2.673286 8.049720 6.655085 8.309806 6.110524 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816388 0.000000 39 H 3.172095 4.713899 2.411616 0.000000 40 H 4.945645 6.135929 6.050701 4.946158 0.000000 41 H 4.526599 6.290904 4.766489 2.496798 4.293170 42 H 6.431101 7.187107 4.525689 5.368886 4.686298 43 H 6.811408 5.584015 6.681910 8.357015 9.336762 44 H 7.267920 8.342357 3.680390 4.659988 7.120907 45 H 7.986510 6.708128 7.486750 9.330541 11.168742 46 H 5.554990 4.968924 4.350184 6.025463 9.475607 47 H 9.725696 8.515242 8.840246 10.770719 13.271310 48 H 7.866963 7.239323 6.419473 8.091016 11.901732 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485730 7.604736 0.000000 44 H 5.789349 4.165970 9.320107 0.000000 45 H 11.665533 9.218136 2.251072 10.132450 0.000000 46 H 8.494183 7.927740 4.779865 7.380508 4.288990 47 H 13.217116 11.093209 4.694039 11.288060 2.451717 48 H 10.537383 10.067819 6.327531 8.914783 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719325472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2169 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000672 -0.000003513 -0.000002488 2 9 0.000000454 -0.000002544 -0.000000555 3 9 -0.000000268 0.000001707 0.000000522 4 8 -0.000000434 0.000001602 0.000000713 5 7 0.000000465 -0.000001169 0.000003222 6 7 0.000000094 -0.000000041 -0.000001601 7 7 -0.000000614 0.000000358 0.000004328 8 7 0.000000209 -0.000000726 0.000006114 9 7 -0.000000296 0.000002653 -0.000000890 10 6 0.000000080 0.000000187 0.000000248 11 6 0.000000155 -0.000000395 -0.000001709 12 6 0.000000190 -0.000001352 0.000001630 13 6 -0.000000028 0.000000551 0.000000167 14 6 -0.000000124 0.000001170 -0.000003190 15 6 0.000000371 -0.000001432 -0.000001989 16 6 0.000000109 -0.000000889 0.000000291 17 6 -0.000000537 0.000002289 0.000000586 18 6 0.000000225 -0.000001398 -0.000002028 19 6 0.000000102 -0.000000445 0.000000024 20 6 -0.000000550 0.000002703 0.000000826 21 6 0.000000240 -0.000002065 0.000004677 22 6 0.000000755 -0.000003333 -0.000002393 23 6 -0.000000332 0.000001342 0.000000243 24 6 0.000000133 -0.000000594 -0.000001703 25 6 -0.000000126 0.000000291 0.000006154 26 6 0.000000378 -0.000001609 -0.000002102 27 6 -0.000000210 0.000001221 -0.000001116 28 6 0.000000229 -0.000000725 -0.000001956 29 6 -0.000000241 0.000002040 -0.000000797 30 6 -0.000000032 0.000001114 -0.000001351 31 6 -0.000000777 0.000001633 -0.000000837 32 1 0.000000321 -0.000001454 -0.000002253 33 1 0.000000277 -0.000001643 0.000001645 34 1 0.000000510 -0.000002788 0.000001187 35 1 -0.000000368 0.000002321 -0.000002776 36 1 -0.000000290 0.000001799 -0.000003119 37 1 -0.000000063 0.000000800 -0.000004572 38 1 -0.000000423 0.000001809 0.000002133 39 1 -0.000000628 0.000003358 0.000000976 40 1 0.000000289 -0.000001542 -0.000000266 41 1 -0.000000814 0.000004077 0.000001115 42 1 0.000000512 -0.000003328 0.000004388 43 1 0.000000909 -0.000004352 -0.000002602 44 1 -0.000000442 0.000001441 0.000007071 45 1 0.000000637 -0.000002997 -0.000002617 46 1 -0.000000373 0.000001979 -0.000000790 47 1 0.000000332 -0.000001561 -0.000002193 48 1 -0.000000676 0.000003450 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007071 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000108 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -4.73D-11 DEPred=-2.78D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.79775716D-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: 0.45398 0.54602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91026 A14 1.92614 0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 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0.00000 0.00161 D80 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 -0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 -0.00000 0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D88 0.00296 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D89 -3.03536 -0.00000 -0.00001 -0.00003 -0.00004 -3.03540 D90 0.10684 -0.00000 -0.00001 -0.00003 -0.00004 0.10680 D91 0.11104 -0.00000 -0.00001 -0.00003 -0.00004 0.11100 D92 -3.02995 0.00000 -0.00001 -0.00003 -0.00004 -3.02999 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000034 0.000004 NO Predicted change in Energy=-5.465120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737109 2.564727 2 9 0 -3.544771 -1.107352 1.738467 3 9 0 -7.011355 -1.099611 -1.401388 4 8 0 -0.866046 0.263461 -1.274707 5 7 0 -2.120235 2.042328 0.700310 6 7 0 1.542517 -1.025605 0.240071 7 7 0 -1.828631 2.733611 -0.426358 8 7 0 -3.467540 3.764098 0.718027 9 7 0 8.636011 0.981218 -1.648092 10 6 0 -1.556167 -0.220571 -0.145409 11 6 0 -0.890709 -1.571322 0.260463 12 6 0 -1.423944 0.804098 1.004471 13 6 0 -3.034907 -0.459616 -0.480259 14 6 0 -0.808311 -2.532578 -0.929248 15 6 0 0.475826 -1.395632 0.874105 16 6 0 -3.959173 -0.888787 0.467927 17 6 0 -3.520977 -0.258251 -1.770967 18 6 0 2.648805 -0.981817 1.064797 19 6 0 -5.295039 -1.111707 0.193906 20 6 0 -4.854985 -0.468482 -2.098788 21 6 0 -3.099332 2.671324 1.364249 22 6 0 2.405619 -1.334701 2.360987 23 6 0 -5.718585 -0.891573 -1.105055 24 6 0 3.945429 -0.568351 0.497403 25 6 0 -2.664395 3.753305 -0.371687 26 6 0 5.125014 -0.624083 1.248525 27 6 0 4.006317 -0.107634 -0.821897 28 6 0 6.332190 -0.226192 0.702673 29 6 0 5.208899 0.291887 -1.378914 30 6 0 6.379033 0.235020 -0.616883 31 6 0 7.627741 0.647687 -1.187528 32 1 0 -1.534396 -2.011854 1.025331 33 1 0 -0.367339 1.031224 1.152842 34 1 0 -1.840853 0.414384 1.931285 35 1 0 -0.152134 -2.126641 -1.698674 36 1 0 -1.796710 -2.698749 -1.361673 37 1 0 -0.410345 -3.496135 -0.604025 38 1 0 -1.061901 1.216671 -1.354027 39 1 0 -2.822836 0.065028 -2.532462 40 1 0 -5.975420 -1.444144 0.967265 41 1 0 -5.224046 -0.310143 -3.104685 42 1 0 -3.501582 2.306785 2.298571 43 1 0 3.091890 -1.375312 3.193032 44 1 0 -2.689540 4.510778 -1.142113 45 1 0 5.107734 -0.987346 2.269371 46 1 0 3.094579 -0.066015 -1.404019 47 1 0 7.240170 -0.273805 1.292391 48 1 0 5.246023 0.649029 -2.401560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621164 4.258393 6.295938 0.000000 5 N 5.098870 3.609371 6.181583 2.939056 0.000000 6 N 2.557018 5.303996 8.710258 3.123686 4.799978 7 N 5.965174 4.731237 6.519579 2.783507 1.353620 8 N 7.173651 4.977780 6.380142 4.795125 2.186329 9 N 9.344851 12.814147 15.787045 9.536440 11.060641 10 C 3.868223 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359762 2.392443 3.842351 12 C 3.690283 2.947931 6.374279 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420319 2.913776 14 C 3.907555 4.078748 6.383891 2.817890 5.030543 15 C 1.746420 4.122551 7.830925 3.028301 4.311532 16 C 5.224230 1.354168 3.585332 3.732544 3.468014 17 C 6.263110 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231370 9.970689 4.402065 5.658803 19 C 6.523380 2.334337 2.343256 4.864555 4.503749 20 C 7.400926 4.104795 2.352578 4.138415 4.649512 21 C 5.974347 3.823198 6.096936 4.213011 1.339807 22 C 1.715954 5.987183 10.143478 5.145501 5.886045 23 C 7.484977 3.585756 1.342516 4.990994 4.981489 24 C 3.981276 7.611429 11.132779 5.194475 6.606746 25 C 7.101078 5.371573 6.595995 4.028463 2.091107 26 C 4.702330 8.697054 12.431397 6.561039 7.739762 27 C 4.972723 8.035785 11.077407 4.907410 6.668890 28 C 6.075434 9.970139 13.536622 7.480935 8.751553 29 C 6.288948 9.396950 12.299244 6.075905 7.816868 30 C 6.760021 10.287444 13.479584 7.274937 8.788567 31 C 8.189622 11.681893 14.744556 8.502920 10.026564 32 H 2.768341 2.316958 6.059558 3.303623 4.109165 33 H 3.302355 3.874602 7.430176 2.594448 2.073587 34 H 3.426765 2.292639 6.335060 3.354312 2.059989 35 H 4.375177 4.935876 6.942052 2.530218 5.197003 36 H 4.777775 3.898606 5.454479 3.106185 5.180179 37 H 3.805466 4.584559 7.067705 3.846041 5.941345 38 H 5.231105 4.596656 6.384623 0.976351 2.453993 39 H 6.480295 4.487371 4.492150 2.334598 3.854111 40 H 6.918747 2.572204 2.608138 5.835071 5.204728 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873663 3.460046 6.132842 4.887693 2.128966 43 H 2.451548 6.799473 11.102265 6.189630 6.712688 44 H 8.037862 6.371228 7.086733 4.624112 3.132391 45 H 4.431611 8.669608 12.663309 7.057694 7.992773 46 H 4.903114 7.418933 10.158654 3.976409 6.005631 47 H 6.773650 10.826298 14.527366 8.519940 9.660860 48 H 7.111388 9.874348 12.421812 6.227025 8.113238 6 7 8 9 10 6 N 0.000000 7 N 5.093179 0.000000 8 N 6.947688 2.248898 0.000000 9 N 7.609872 10.680462 12.642741 0.000000 10 C 3.224672 2.979994 4.502939 10.372215 0.000000 11 C 2.493755 4.459133 5.942737 10.045718 1.559517 12 C 3.568194 2.435994 3.608315 10.405295 1.545850 13 C 4.668194 3.413899 4.411669 11.817368 1.534908 14 C 3.027320 5.387643 7.030871 10.102412 2.553246 15 C 1.294894 4.904323 6.495946 8.865637 2.559135 16 C 5.508106 4.296594 4.685465 12.907871 2.568488 17 C 5.502006 3.690968 4.730458 12.220628 2.550360 18 C 1.380567 6.006279 7.749428 6.860023 4.441383 19 C 6.838254 5.214133 5.233348 14.207303 3.858552 20 C 6.834374 4.712668 5.270122 13.576146 3.841790 21 C 6.039687 2.196551 1.321868 12.233108 3.608806 22 C 2.310579 6.499949 7.949281 7.762345 4.818615 23 C 7.385860 5.360441 5.483257 14.486430 4.323990 24 C 2.459530 6.715360 8.588998 5.385710 5.549929 25 C 6.396118 1.319570 1.353749 11.705249 4.131714 26 C 3.743325 7.901425 9.662791 4.826437 6.836961 27 C 2.835623 6.501981 8.556881 4.827242 5.604607 28 C 4.877912 8.754093 10.580990 3.505928 7.933816 29 C 4.218916 7.509741 9.577787 3.506099 6.895670 30 C 5.071038 8.581667 10.544732 2.591169 7.962238 31 C 6.470540 9.713570 11.681113 1.157572 9.283536 32 H 3.325164 4.971259 6.098615 10.933565 2.140047 33 H 2.951482 2.743605 4.155588 9.429106 2.160037 34 H 4.047340 3.307181 3.916464 11.085934 2.190176 35 H 2.800510 5.296365 7.178660 9.321634 2.831438 36 H 4.063918 5.512383 6.991796 11.066430 2.771015 37 H 3.260320 6.391622 7.987818 10.147577 3.500365 38 H 3.788396 1.936376 4.070613 9.705226 1.941835 39 H 5.285141 3.541956 4.966330 11.529383 2.717359 40 H 7.564613 6.049106 5.785963 15.040492 4.718578 41 H 7.581929 5.288357 5.856440 13.996087 4.713669 42 H 6.386328 3.225862 2.150125 12.831775 4.018111 43 H 3.353033 7.361709 8.692831 7.728324 5.838068 44 H 7.104384 2.100426 2.150102 11.873580 4.966248 45 H 4.102474 8.320194 9.925634 5.627655 7.129282 46 H 2.456164 5.747324 7.888869 5.644797 4.820521 47 H 5.842587 9.707822 11.458167 3.488538 8.913228 48 H 4.847532 7.635289 9.765329 3.488565 7.219155 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909456 3.877587 2.488722 0.000000 16 C 3.150296 3.095339 1.391946 3.818649 4.482309 17 C 3.573397 3.637195 1.393821 3.638628 4.925899 18 C 3.677313 4.447518 5.913077 4.281674 2.220235 19 C 4.428747 4.394622 2.447022 4.838500 5.817747 20 C 4.743185 4.798095 2.435651 4.690830 6.173755 21 C 4.908809 2.534344 3.634439 6.131028 5.437107 22 C 3.915861 4.591312 6.199821 4.752884 2.436930 23 C 5.063109 5.076351 2.789100 5.180212 6.522413 24 C 4.944727 5.565150 7.049308 5.337749 3.586703 25 C 5.647763 3.482865 4.230576 6.577860 6.158290 26 C 6.169477 6.707318 8.342665 6.602226 4.727623 27 C 5.224438 5.801260 7.058290 5.391894 4.123073 28 C 7.360380 7.830082 9.444381 7.679150 5.974444 29 C 6.585160 7.066646 8.326625 6.662329 5.506886 30 C 7.541999 7.989936 9.440522 7.708118 6.303167 31 C 8.921024 9.314629 10.743296 9.019300 7.718508 32 H 1.092440 2.818195 2.632068 2.149123 2.107983 33 H 2.800626 1.090878 3.464902 4.150933 2.584232 34 H 2.763593 1.088427 2.829344 4.234781 3.124226 35 H 2.166123 4.184940 3.545968 1.089664 2.747344 36 H 2.173305 4.243528 2.706241 1.091575 3.444015 37 H 2.164022 4.701770 4.015482 1.092057 2.717035 38 H 3.226266 2.421530 2.732428 3.781748 3.762089 39 H 3.769772 3.874663 2.128793 3.657344 4.961794 40 H 5.135175 5.076604 3.422168 5.610746 6.452101 41 H 5.629618 5.706792 3.420860 5.400968 7.035453 42 H 5.100026 2.872168 3.948754 6.410302 5.617542 43 H 4.949695 5.471049 7.202029 5.791721 3.495944 44 H 6.495764 4.466434 5.026146 7.293366 6.997882 45 H 6.352799 6.889997 8.610550 6.900615 4.854691 46 H 4.573726 5.193743 6.211188 4.641324 3.716934 47 H 8.298170 8.735653 10.428520 8.649611 6.869483 48 H 7.048107 7.490898 8.572881 6.996091 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635532 6.828713 0.000000 19 C 1.381782 2.781440 7.992496 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770557 4.311586 6.817345 4.527930 4.993328 22 C 6.655305 7.304541 1.365202 8.002881 8.564829 23 C 2.360044 2.382019 8.644629 1.383889 1.382865 24 C 7.911149 7.809538 1.474491 9.261404 9.175917 25 C 4.891872 4.334085 7.260507 5.559544 5.060143 26 C 9.121505 9.165387 2.508653 10.484632 10.527539 27 C 8.106965 7.588384 2.483274 9.410380 8.960097 28 C 10.315342 10.158977 3.777489 11.671994 11.535153 29 C 9.426471 8.755975 3.761400 10.713382 10.118208 30 C 10.455537 9.979249 4.268880 11.779432 11.353154 31 C 11.804993 11.200671 5.702460 13.114956 12.565614 32 H 2.729748 3.852390 4.308330 3.955246 4.813359 33 H 4.129991 4.489637 3.627287 5.458383 5.741183 34 H 2.885645 4.120912 4.780921 4.156783 5.109396 35 H 4.551921 3.852948 4.097884 5.573277 5.002638 36 H 3.361495 3.016065 5.347730 4.144495 3.856225 37 H 4.532276 4.639146 4.297111 5.493854 5.581740 38 H 4.018290 2.897635 4.945038 5.073155 4.216858 39 H 3.347142 1.082491 6.631366 3.863881 2.145306 40 H 2.150119 3.863748 8.637159 1.082366 3.407048 41 H 3.833835 2.163780 8.934065 3.395327 1.083101 42 H 3.711109 4.810502 7.082681 4.396839 5.373134 43 H 7.574985 8.343807 2.209195 8.910939 9.590543 44 H 5.775768 4.881637 7.971008 6.339236 5.513384 45 H 9.244658 9.555655 2.738130 10.608520 10.890628 46 H 7.344151 6.628513 2.670667 8.604216 7.990009 47 H 11.246476 11.188685 4.651205 12.611115 12.563071 48 H 9.763937 8.836350 4.628265 10.997755 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880858 0.000000 23 C 5.064798 8.843783 0.000000 24 C 7.802280 2.535992 9.801301 0.000000 25 C 2.091251 7.685073 5.607209 7.944922 0.000000 26 C 8.860754 3.022856 11.099302 1.399540 9.080831 27 C 7.936756 3.768114 9.760556 1.398756 7.720618 28 C 9.888725 4.404175 12.203761 2.419884 9.895917 29 C 9.067159 4.948841 10.994793 2.420110 8.659369 30 C 9.984982 5.207663 12.159764 2.794542 9.706803 31 C 11.210565 6.617581 13.435049 4.228139 10.781397 32 H 4.949348 4.215000 4.827112 5.691299 6.038677 33 H 3.193495 3.840119 6.118095 4.646311 3.874323 34 H 2.645577 4.612642 5.095261 6.041758 4.138876 35 H 6.409987 4.863139 5.732639 4.903167 6.530399 36 H 6.161587 5.777404 4.325834 6.400540 6.584979 37 H 7.010157 4.625229 5.933986 5.362632 7.595334 38 H 3.695425 5.686346 5.117752 5.629161 3.157133 39 H 4.696124 7.296699 3.367186 7.442490 4.277550 40 H 5.036522 8.496838 2.160048 9.970508 6.306279 41 H 5.777104 9.441137 2.140363 9.854997 5.525641 42 H 1.080579 6.939693 5.170036 8.183434 3.150171 43 H 7.619117 1.079313 9.814888 2.940430 8.493806 44 H 3.135821 8.508935 6.193697 8.515185 1.080719 45 H 9.031115 2.725890 11.340418 2.160181 9.479184 46 H 7.315796 4.032308 8.856793 2.142823 6.987038 47 H 10.751011 5.063624 13.193131 3.402070 10.820682 48 H 9.376350 5.889392 11.147959 3.402579 8.736797 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143111 8.073157 7.520615 8.388543 33 H 5.737171 4.932084 6.831356 6.168536 7.019928 34 H 7.075865 6.483973 8.289659 7.789186 8.607662 35 H 6.228319 4.705088 7.171097 5.890009 7.028788 36 H 7.682944 6.378116 8.743802 7.617267 8.718055 37 H 6.505445 5.571024 7.606692 6.820958 7.747085 38 H 6.959854 5.265338 7.809254 6.338674 7.541520 39 H 8.828309 7.042242 9.714185 8.117321 9.400676 40 H 11.134237 10.228511 12.370557 11.558865 12.568278 41 H 11.231742 9.510612 12.167564 10.591840 11.879301 42 H 9.171191 8.481468 10.279394 9.667275 10.508027 43 H 2.911879 4.308460 4.245221 5.306973 5.283362 44 H 9.651383 8.140440 10.355372 8.957703 10.039770 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339408 3.261688 0.000000 34 H 9.971745 2.607930 1.776995 0.000000 35 H 8.275544 3.056800 4.260231 4.741854 0.000000 36 H 10.002461 2.497683 4.720020 4.531790 1.773557 37 H 9.062149 2.474142 4.856481 4.875070 1.772129 38 H 8.709842 4.038313 2.607911 3.470404 3.481982 39 H 10.552862 4.316412 4.532600 4.583816 3.554049 40 H 13.930717 4.477540 6.132900 4.634447 6.440783 41 H 13.029250 5.793649 6.596469 6.109986 5.567838 42 H 11.779955 4.913412 3.572567 2.544426 6.844855 43 H 6.622368 5.148460 4.681886 5.396941 5.917514 44 H 11.016888 6.969713 4.771449 5.191000 7.127659 45 H 4.579729 6.834847 5.941185 7.096619 6.686522 46 H 4.594104 5.578122 4.441435 5.976079 3.856702 47 H 2.673828 8.949030 7.719894 9.129445 8.186918 48 H 2.673286 8.049718 6.655049 8.309778 6.110523 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983782 4.816386 0.000000 39 H 3.172088 4.713901 2.411613 0.000000 40 H 4.945665 6.135934 6.050703 4.946158 0.000000 41 H 4.526606 6.290911 4.766489 2.496799 4.293169 42 H 6.431124 7.187120 4.525690 5.368897 4.686333 43 H 6.811405 5.584011 6.681924 8.357023 9.336750 44 H 7.267918 8.342357 3.680388 4.659992 7.120925 45 H 7.986534 6.708175 7.486728 9.330542 11.168726 46 H 5.554979 4.968924 4.350185 6.025475 9.475606 47 H 9.725719 8.515290 8.840217 10.770719 13.271293 48 H 7.866961 7.239337 6.419459 8.091024 11.901728 41 42 43 44 45 41 H 0.000000 42 H 6.245829 0.000000 43 H 10.485734 7.604721 0.000000 44 H 5.789360 4.165970 9.320111 0.000000 45 H 11.665537 9.218052 2.251064 10.132377 0.000000 46 H 8.494197 7.927717 4.779868 7.380492 4.288990 47 H 13.217120 11.093110 4.694036 11.287966 2.451717 48 H 10.537397 10.067770 6.327535 8.914733 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745624 0.0626627 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7723644845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3161 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000824 -0.000003593 -0.000002395 2 9 0.000000540 -0.000002532 -0.000000386 3 9 -0.000000465 0.000001655 0.000000408 4 8 -0.000000278 0.000001744 0.000000689 5 7 -0.000000124 -0.000000921 0.000003586 6 7 -0.000000034 -0.000000523 -0.000001760 7 7 -0.000000071 0.000000628 0.000004573 8 7 -0.000000049 -0.000001345 0.000006304 9 7 -0.000000498 0.000002459 -0.000000826 10 6 -0.000000114 -0.000000021 0.000000253 11 6 0.000000130 -0.000000442 -0.000001904 12 6 0.000000237 -0.000001605 0.000001575 13 6 -0.000000139 0.000000498 0.000000487 14 6 -0.000000221 0.000001322 -0.000003042 15 6 0.000000240 -0.000001001 -0.000002030 16 6 0.000000343 -0.000000700 -0.000000330 17 6 -0.000000415 0.000002307 0.000000766 18 6 0.000000556 -0.000001379 -0.000001761 19 6 -0.000000104 -0.000000482 -0.000000150 20 6 -0.000000503 0.000002725 0.000000689 21 6 0.000000410 -0.000001983 0.000004639 22 6 0.000000572 -0.000003127 -0.000002417 23 6 -0.000000102 0.000001269 0.000000734 24 6 0.000000087 -0.000000611 -0.000001741 25 6 -0.000000163 0.000000452 0.000005755 26 6 0.000000340 -0.000001561 -0.000002121 27 6 -0.000000185 0.000001219 -0.000001040 28 6 0.000000218 -0.000000759 -0.000002064 29 6 -0.000000335 0.000002054 -0.000000867 30 6 -0.000000161 0.000000963 -0.000001158 31 6 -0.000000321 0.000001916 -0.000001037 32 1 0.000000347 -0.000001540 -0.000002233 33 1 0.000000272 -0.000001613 0.000001635 34 1 0.000000500 -0.000002713 0.000001215 35 1 -0.000000390 0.000002281 -0.000002781 36 1 -0.000000283 0.000001771 -0.000003125 37 1 -0.000000016 0.000000766 -0.000004612 38 1 -0.000000393 0.000001807 0.000002022 39 1 -0.000000725 0.000003368 0.000000932 40 1 0.000000352 -0.000001551 -0.000000256 41 1 -0.000000799 0.000004083 0.000001076 42 1 0.000000583 -0.000003293 0.000004151 43 1 0.000000887 -0.000004325 -0.000002581 44 1 -0.000000477 0.000001484 0.000007060 45 1 0.000000645 -0.000003018 -0.000002572 46 1 -0.000000385 0.000002032 -0.000000819 47 1 0.000000337 -0.000001610 -0.000002175 48 1 -0.000000669 0.000003444 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007060 RMS 0.000001923 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 0.000000062 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.36D-12 DEPred=-5.47D-11 R= 2.50D-02 Trust test= 2.50D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.95999255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68325 0.31675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 0.00000 2.70911 A1 1.56148 0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 0.00000 -0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 -0.00000 0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 -0.00000 0.00000 0.00000 1.94790 A22 1.89151 0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.144721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737095 2.564733 2 9 0 -3.544771 -1.107349 1.738469 3 9 0 -7.011353 -1.099622 -1.401389 4 8 0 -0.866046 0.263461 -1.274707 5 7 0 -2.120241 2.042331 0.700305 6 7 0 1.542519 -1.025602 0.240073 7 7 0 -1.828636 2.733613 -0.426363 8 7 0 -3.467550 3.764098 0.718016 9 7 0 8.636015 0.981209 -1.648094 10 6 0 -1.556167 -0.220570 -0.145408 11 6 0 -0.890708 -1.571318 0.260467 12 6 0 -1.423948 0.804103 1.004470 13 6 0 -3.034907 -0.459617 -0.480259 14 6 0 -0.808309 -2.532577 -0.929241 15 6 0 0.475827 -1.395625 0.874110 16 6 0 -3.959172 -0.888787 0.467928 17 6 0 -3.520976 -0.258256 -1.770967 18 6 0 2.648807 -0.981812 1.064800 19 6 0 -5.295038 -1.111710 0.193906 20 6 0 -4.854983 -0.468491 -2.098789 21 6 0 -3.099340 2.671326 1.364242 22 6 0 2.405620 -1.334689 2.360992 23 6 0 -5.718583 -0.891581 -1.105055 24 6 0 3.945431 -0.568350 0.497404 25 6 0 -2.664403 3.753305 -0.371697 26 6 0 5.125022 -0.624120 1.248514 27 6 0 4.006314 -0.107600 -0.821884 28 6 0 6.332199 -0.226231 0.702661 29 6 0 5.208896 0.291920 -1.378902 30 6 0 6.379036 0.235016 -0.616883 31 6 0 7.627744 0.647681 -1.187529 32 1 0 -1.534394 -2.011850 1.025337 33 1 0 -0.367343 1.031232 1.152841 34 1 0 -1.840857 0.414391 1.931284 35 1 0 -0.152136 -2.126640 -1.698670 36 1 0 -1.796708 -2.698754 -1.361662 37 1 0 -0.410336 -3.496131 -0.604016 38 1 0 -1.061903 1.216671 -1.354030 39 1 0 -2.822835 0.065022 -2.532463 40 1 0 -5.975418 -1.444147 0.967267 41 1 0 -5.224043 -0.310156 -3.104687 42 1 0 -3.501591 2.306789 2.298563 43 1 0 3.091891 -1.375293 3.193037 44 1 0 -2.689548 4.510776 -1.142124 45 1 0 5.107746 -0.987413 2.269348 46 1 0 3.094571 -0.065952 -1.403997 47 1 0 7.240183 -0.273874 1.292368 48 1 0 5.246015 0.649089 -2.401539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418642 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621163 4.258393 6.295939 0.000000 5 N 5.098870 3.609370 6.181583 2.939057 0.000000 6 N 2.557018 5.303997 8.710259 3.123688 4.799983 7 N 5.965173 4.731237 6.519580 2.783508 1.353620 8 N 7.173651 4.977778 6.380141 4.795125 2.186329 9 N 9.344850 12.814149 15.787047 9.536443 11.060651 10 C 3.868222 2.879221 5.666505 1.409208 2.480752 11 C 2.833560 3.073077 6.359761 2.392442 3.842352 12 C 3.690282 2.947930 6.374279 2.407944 1.452773 13 C 5.022897 2.366911 4.131611 2.420319 2.913776 14 C 3.907555 4.078747 6.383889 2.817891 5.030544 15 C 1.746420 4.122551 7.830925 3.028300 4.311533 16 C 5.224230 1.354168 3.585332 3.732543 3.468014 17 C 6.263110 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231372 9.970690 4.402066 5.658809 19 C 6.523380 2.334337 2.343256 4.864555 4.503749 20 C 7.400925 4.104795 2.352579 4.138415 4.649512 21 C 5.974347 3.823197 6.096935 4.213011 1.339807 22 C 1.715954 5.987183 10.143478 5.145501 5.886048 23 C 7.484977 3.585755 1.342516 4.990994 4.981489 24 C 3.981275 7.611431 11.132780 5.194477 6.606754 25 C 7.101077 5.371573 6.595995 4.028464 2.091107 26 C 4.702330 8.697061 12.431399 6.561047 7.739789 27 C 4.972723 8.035781 11.077406 4.907405 6.668878 28 C 6.075434 9.970145 13.536625 7.480943 8.751578 29 C 6.288947 9.396948 12.299243 6.075902 7.816859 30 C 6.760020 10.287447 13.479585 7.274940 8.788576 31 C 8.189622 11.681895 14.744558 8.502923 10.026574 32 H 2.768341 2.316958 6.059558 3.303623 4.109166 33 H 3.302354 3.874601 7.430175 2.594449 2.073587 34 H 3.426765 2.292638 6.335059 3.354312 2.059989 35 H 4.375181 4.935873 6.942045 2.530216 5.197002 36 H 4.777774 3.898603 5.454477 3.106189 5.180181 37 H 3.805467 4.584561 7.067707 3.846040 5.941346 38 H 5.231104 4.596656 6.384624 0.976351 2.453994 39 H 6.480295 4.487371 4.492150 2.334599 3.854112 40 H 6.918746 2.572204 2.608139 5.835071 5.204727 41 H 8.358693 5.187642 2.592095 4.761303 5.444790 42 H 5.873663 3.460044 6.132840 4.887693 2.128966 43 H 2.451549 6.799473 11.102265 6.189629 6.712689 44 H 8.037862 6.371228 7.086733 4.624113 3.132392 45 H 4.431611 8.669617 12.663312 7.057705 7.992812 46 H 4.903114 7.418925 10.158651 3.976395 6.005598 47 H 6.773650 10.826307 14.527370 8.519951 9.660895 48 H 7.111387 9.874343 12.421810 6.227018 8.113217 6 7 8 9 10 6 N 0.000000 7 N 5.093184 0.000000 8 N 6.947694 2.248898 0.000000 9 N 7.609872 10.680471 12.642754 0.000000 10 C 3.224675 2.979995 4.502939 10.372218 0.000000 11 C 2.493755 4.459135 5.942738 10.045718 1.559517 12 C 3.568199 2.435994 3.608315 10.405302 1.545850 13 C 4.668195 3.413900 4.411668 11.817370 1.534907 14 C 3.027319 5.387645 7.030870 10.102411 2.553246 15 C 1.294894 4.904323 6.495947 8.865637 2.559135 16 C 5.508107 4.296595 4.685464 12.907873 2.568488 17 C 5.502007 3.690970 4.730457 12.220630 2.550360 18 C 1.380567 6.006284 7.749435 6.860023 4.441385 19 C 6.838255 5.214134 5.233346 14.207306 3.858552 20 C 6.834375 4.712669 5.270120 13.576148 3.841790 21 C 6.039693 2.196551 1.321868 12.233120 3.608807 22 C 2.310579 6.499950 7.949284 7.762344 4.818615 23 C 7.385860 5.360443 5.483255 14.486432 4.323990 24 C 2.459529 6.715367 8.589008 5.385710 5.549931 25 C 6.396124 1.319570 1.353749 11.705261 4.131715 26 C 3.743323 7.901452 9.662824 4.826437 6.836970 27 C 2.835625 6.501966 8.556867 4.827242 5.604603 28 C 4.877911 8.754119 10.581022 3.505928 7.933824 29 C 4.218918 7.509731 9.577776 3.506099 6.895667 30 C 5.071038 8.581676 10.544744 2.591169 7.962241 31 C 6.470540 9.713579 11.681126 1.157571 9.283539 32 H 3.325164 4.971261 6.098615 10.933565 2.140047 33 H 2.951489 2.743605 4.155588 9.429114 2.160037 34 H 4.047345 3.307181 3.916463 11.085941 2.190176 35 H 2.800511 5.296364 7.178658 9.321636 2.831436 36 H 4.063918 5.512388 6.991798 11.066431 2.771017 37 H 3.260313 6.391623 7.987819 10.147569 3.500365 38 H 3.788399 1.936378 4.070614 9.705232 1.941836 39 H 5.285143 3.541958 4.966330 11.529387 2.717360 40 H 7.564613 6.049106 5.785961 15.040494 4.718577 41 H 7.581929 5.288359 5.856438 13.996089 4.713669 42 H 6.386334 3.225862 2.150125 12.831787 4.018110 43 H 3.353033 7.361709 8.692832 7.728323 5.838068 44 H 7.104389 2.100426 2.150102 11.873594 4.966249 45 H 4.102470 8.320234 9.925683 5.627656 7.129294 46 H 2.456168 5.747286 7.888831 5.644797 4.820510 47 H 5.842585 9.707858 11.458213 3.488538 8.913238 48 H 4.847534 7.635263 9.765302 3.488565 7.219149 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905340 3.075140 0.000000 15 C 1.508258 2.909457 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818647 4.482308 17 C 3.573397 3.637195 1.393821 3.638626 4.925898 18 C 3.677313 4.447523 5.913078 4.281673 2.220235 19 C 4.428747 4.394622 2.447022 4.838498 5.817747 20 C 4.743184 4.798095 2.435651 4.690828 6.173754 21 C 4.908809 2.534344 3.634438 6.131027 5.437108 22 C 3.915862 4.591314 6.199821 4.752884 2.436931 23 C 5.063109 5.076350 2.789100 5.180209 6.522413 24 C 4.944727 5.565157 7.049309 5.337747 3.586703 25 C 5.647763 3.482866 4.230576 6.577861 6.158291 26 C 6.169475 6.707338 8.342671 6.602214 4.727622 27 C 5.224440 5.801251 7.058287 5.391904 4.123074 28 C 7.360379 7.830101 9.444386 7.679140 5.974443 29 C 6.585162 7.066640 8.326623 6.662337 5.506887 30 C 7.542000 7.989943 9.440524 7.708116 6.303167 31 C 8.921024 9.314636 10.743299 9.019298 7.718508 32 H 1.092440 2.818195 2.632068 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150934 2.584233 34 H 2.763594 1.088427 2.829343 4.234782 3.124228 35 H 2.166123 4.184940 3.545963 1.089664 2.747347 36 H 2.173305 4.243529 2.706241 1.091575 3.444015 37 H 2.164023 4.701771 4.015483 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781748 3.762088 39 H 3.769773 3.874664 2.128794 3.657343 4.961794 40 H 5.135175 5.076603 3.422168 5.610743 6.452101 41 H 5.629617 5.706791 3.420859 5.400966 7.035452 42 H 5.100026 2.872168 3.948753 6.410301 5.617543 43 H 4.949695 5.471050 7.202029 5.791721 3.495944 44 H 6.495765 4.466435 5.026146 7.293367 6.997883 45 H 6.352794 6.890027 8.610558 6.900595 4.854688 46 H 4.573731 5.193719 6.211180 4.641347 3.716937 47 H 8.298167 8.735679 10.428528 8.649596 6.869482 48 H 7.048110 7.490883 8.572877 6.996106 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635533 6.828713 0.000000 19 C 1.381782 2.781440 7.992497 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770557 4.311585 6.817351 4.527929 4.993327 22 C 6.655306 7.304541 1.365202 8.002882 8.564829 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911150 7.809539 1.474491 9.261405 9.175918 25 C 4.891872 4.334086 7.260513 5.559544 5.060143 26 C 9.121510 9.165391 2.508652 10.484636 10.527542 27 C 8.106962 7.588382 2.483274 9.410378 8.960095 28 C 10.315348 10.158982 3.777489 11.671998 11.535157 29 C 9.426469 8.755973 3.761400 10.713381 10.118207 30 C 10.455539 9.979251 4.268880 11.779434 11.353156 31 C 11.804995 11.200673 5.702460 13.114958 12.565616 32 H 2.729748 3.852391 4.308329 3.955247 4.813359 33 H 4.129990 4.489637 3.627294 5.458383 5.741183 34 H 2.885644 4.120912 4.780927 4.156782 5.109395 35 H 4.551917 3.852942 4.097887 5.573272 5.002631 36 H 3.361493 3.016067 5.347730 4.144492 3.856225 37 H 4.532278 4.639147 4.297104 5.493856 5.581741 38 H 4.018290 2.897635 4.945041 5.073155 4.216859 39 H 3.347142 1.082491 6.631367 3.863881 2.145305 40 H 2.150119 3.863748 8.637160 1.082366 3.407048 41 H 3.833835 2.163779 8.934065 3.395327 1.083100 42 H 3.711107 4.810500 7.082688 4.396837 5.373133 43 H 7.574985 8.343807 2.209195 8.910939 9.590543 44 H 5.775768 4.881638 7.971015 6.339236 5.513385 45 H 9.244666 9.555661 2.738129 10.608526 10.890632 46 H 7.344144 6.628507 2.670668 8.604211 7.990005 47 H 11.246483 11.188691 4.651204 12.611121 12.563076 48 H 9.763932 8.836347 4.628264 10.997752 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064797 8.843783 0.000000 24 C 7.802289 2.535992 9.801302 0.000000 25 C 2.091251 7.685076 5.607209 7.944931 0.000000 26 C 8.860784 3.022857 11.099306 1.399540 9.080862 27 C 7.936743 3.768112 9.760555 1.398756 7.720603 28 C 9.888754 4.404176 12.203764 2.419884 9.895948 29 C 9.067149 4.948840 10.994792 2.420109 8.659358 30 C 9.984992 5.207662 12.159766 2.794542 9.706814 31 C 11.210576 6.617581 13.435050 4.228139 10.781409 32 H 4.949349 4.215000 4.827112 5.691299 6.038678 33 H 3.193494 3.840121 6.118094 4.646319 3.874323 34 H 2.645576 4.612645 5.095260 6.041765 4.138876 35 H 6.409985 4.863142 5.732632 4.903169 6.530397 36 H 6.161588 5.777403 4.325832 6.400540 6.584982 37 H 7.010158 4.625226 5.933987 5.362624 7.595334 38 H 3.695426 5.686346 5.117752 5.629165 3.157134 39 H 4.696124 7.296700 3.367186 7.442491 4.277551 40 H 5.036520 8.496837 2.160048 9.970508 6.306279 41 H 5.777103 9.441137 2.140363 9.854998 5.525641 42 H 1.080579 6.939697 5.170033 8.183443 3.150172 43 H 7.619118 1.079313 9.814888 2.940430 8.493807 44 H 3.135821 8.508938 6.193697 8.515194 1.080719 45 H 9.031160 2.725892 11.340422 2.160180 9.479231 46 H 7.315762 4.032306 8.856789 2.142823 6.986998 47 H 10.751052 5.063624 13.193136 3.402070 10.820726 48 H 9.376326 5.889390 11.147957 3.402579 8.736768 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143112 8.073155 7.520616 8.388543 33 H 5.737196 4.932074 6.831379 6.168528 7.019936 34 H 7.075885 6.483966 8.289677 7.789181 8.607669 35 H 6.228311 4.705102 7.171091 5.890021 7.028790 36 H 7.682934 6.378127 8.743794 7.617278 8.718056 37 H 6.505421 5.571033 7.606670 6.820964 7.747077 38 H 6.959869 5.265329 7.809269 6.338667 7.541525 39 H 8.828314 7.042241 9.714191 8.117320 9.400679 40 H 11.134241 10.228509 12.370561 11.558863 12.568279 41 H 11.231744 9.510610 12.167566 10.591839 11.879302 42 H 9.171220 8.481456 10.279422 9.667266 10.508037 43 H 2.911882 4.308458 4.245223 5.306970 5.283361 44 H 9.651415 8.140425 10.355404 8.957691 10.039782 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339416 3.261689 0.000000 34 H 9.971752 2.607931 1.776995 0.000000 35 H 8.275546 3.056799 4.260233 4.741854 0.000000 36 H 10.002462 2.497681 4.720023 4.531789 1.773557 37 H 9.062141 2.474144 4.856482 4.875071 1.772128 38 H 8.709847 4.038314 2.607911 3.470405 3.481979 39 H 10.552864 4.316412 4.532601 4.583817 3.554043 40 H 13.930719 4.477539 6.132899 4.634446 6.440778 41 H 13.029251 5.793649 6.596469 6.109985 5.567831 42 H 11.779965 4.913412 3.572567 2.544426 6.844853 43 H 6.622367 5.148460 4.681887 5.396943 5.917519 44 H 11.016901 6.969714 4.771450 5.191001 7.127657 45 H 4.579730 6.834841 5.941222 7.096649 6.686506 46 H 4.594104 5.578126 4.441406 5.976059 3.856731 47 H 2.673828 8.949026 7.719924 9.129470 8.186907 48 H 2.673286 8.049721 6.655031 8.309765 6.110543 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983786 4.816385 0.000000 39 H 3.172092 4.713902 2.411614 0.000000 40 H 4.945662 6.135936 6.050703 4.946158 0.000000 41 H 4.526606 6.290911 4.766489 2.496798 4.293170 42 H 6.431123 7.187121 4.525690 5.368896 4.686331 43 H 6.811405 5.584009 6.681923 8.357023 9.336749 44 H 7.267922 8.342357 3.680389 4.659993 7.120925 45 H 7.986515 6.708139 7.486750 9.330548 11.168731 46 H 5.555002 4.968951 4.350160 6.025469 9.475601 47 H 9.725705 8.515261 8.840236 10.770725 13.271298 48 H 7.866978 7.239354 6.419443 8.091021 11.901725 41 42 43 44 45 41 H 0.000000 42 H 6.245827 0.000000 43 H 10.485733 7.604723 0.000000 44 H 5.789361 4.165970 9.320111 0.000000 45 H 11.665539 9.218097 2.251072 10.132425 0.000000 46 H 8.494193 7.927686 4.779865 7.380451 4.288990 47 H 13.217124 11.093149 4.694039 11.288011 2.451717 48 H 10.537395 10.067747 6.327531 8.914703 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745625 0.0626626 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721901170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1329 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000710 -0.000003497 -0.000002415 2 9 0.000000499 -0.000002538 -0.000000479 3 9 -0.000000253 0.000001682 0.000000494 4 8 -0.000000274 0.000001757 0.000000749 5 7 0.000000382 -0.000001097 0.000003422 6 7 0.000000013 -0.000000276 -0.000001665 7 7 -0.000000212 0.000000428 0.000004333 8 7 0.000000097 -0.000001116 0.000006204 9 7 -0.000000486 0.000002507 -0.000000829 10 6 -0.000000089 0.000000224 0.000000190 11 6 0.000000146 -0.000000475 -0.000001765 12 6 0.000000233 -0.000001406 0.000001664 13 6 -0.000000110 0.000000529 0.000000293 14 6 -0.000000155 0.000001199 -0.000003196 15 6 0.000000402 -0.000001283 -0.000001999 16 6 0.000000104 -0.000000817 0.000000012 17 6 -0.000000516 0.000002288 0.000000638 18 6 0.000000280 -0.000001433 -0.000001952 19 6 0.000000180 -0.000000469 0.000000071 20 6 -0.000000510 0.000002711 0.000000790 21 6 0.000000074 -0.000001982 0.000004584 22 6 0.000000702 -0.000003224 -0.000002369 23 6 -0.000000391 0.000001311 0.000000310 24 6 0.000000177 -0.000000571 -0.000001675 25 6 -0.000000238 0.000000384 0.000006118 26 6 0.000000378 -0.000001596 -0.000002068 27 6 -0.000000219 0.000001264 -0.000001204 28 6 0.000000171 -0.000000829 -0.000001751 29 6 -0.000000458 0.000002007 -0.000000890 30 6 -0.000000170 0.000001038 -0.000001308 31 6 -0.000000263 0.000001867 -0.000001046 32 1 0.000000332 -0.000001460 -0.000002234 33 1 0.000000284 -0.000001653 0.000001612 34 1 0.000000508 -0.000002735 0.000001179 35 1 -0.000000384 0.000002311 -0.000002760 36 1 -0.000000275 0.000001798 -0.000003106 37 1 -0.000000063 0.000000806 -0.000004574 38 1 -0.000000424 0.000001774 0.000002086 39 1 -0.000000668 0.000003371 0.000000977 40 1 0.000000295 -0.000001557 -0.000000268 41 1 -0.000000827 0.000004076 0.000001087 42 1 0.000000536 -0.000003315 0.000004267 43 1 0.000000908 -0.000004330 -0.000002603 44 1 -0.000000437 0.000001438 0.000007062 45 1 0.000000640 -0.000002960 -0.000002617 46 1 -0.000000347 0.000001979 -0.000000785 47 1 0.000000372 -0.000001562 -0.000002175 48 1 -0.000000657 0.000003433 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007062 RMS 0.000001921 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 0.000000034 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -4.55D-13 DEPred=-1.14D-11 R= 3.97D-02 Trust test= 3.97D-02 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.59196628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 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0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.899573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737068 2.564737 2 9 0 -3.544780 -1.107357 1.738457 3 9 0 -7.011337 -1.099627 -1.401428 4 8 0 -0.866038 0.263493 -1.274684 5 7 0 -2.120263 2.042329 0.700339 6 7 0 1.542525 -1.025597 0.240071 7 7 0 -1.828660 2.733628 -0.426320 8 7 0 -3.467603 3.764072 0.718054 9 7 0 8.636033 0.981147 -1.648124 10 6 0 -1.556166 -0.220555 -0.145397 11 6 0 -0.890703 -1.571305 0.260468 12 6 0 -1.423959 0.804106 1.004493 13 6 0 -3.034902 -0.459606 -0.480262 14 6 0 -0.808302 -2.532556 -0.929247 15 6 0 0.475832 -1.395612 0.874110 16 6 0 -3.959173 -0.888788 0.467915 17 6 0 -3.520962 -0.258239 -1.770972 18 6 0 2.648813 -0.981802 1.064798 19 6 0 -5.295035 -1.111717 0.193881 20 6 0 -4.854965 -0.468478 -2.098806 21 6 0 -3.099382 2.671299 1.364271 22 6 0 2.405624 -1.334668 2.360992 23 6 0 -5.718571 -0.891580 -1.105083 24 6 0 3.945439 -0.568352 0.497397 25 6 0 -2.664444 3.753305 -0.371650 26 6 0 5.125020 -0.624057 1.248528 27 6 0 4.006335 -0.107678 -0.821917 28 6 0 6.332199 -0.226184 0.702670 29 6 0 5.208919 0.291825 -1.378941 30 6 0 6.379048 0.234984 -0.616902 31 6 0 7.627760 0.647632 -1.187554 32 1 0 -1.534388 -2.011842 1.025335 33 1 0 -0.367357 1.031242 1.152868 34 1 0 -1.840867 0.414380 1.931302 35 1 0 -0.152130 -2.126613 -1.698672 36 1 0 -1.796702 -2.698731 -1.361670 37 1 0 -0.410329 -3.496111 -0.604028 38 1 0 -1.061905 1.216701 -1.354001 39 1 0 -2.822817 0.065049 -2.532460 40 1 0 -5.975420 -1.444162 0.967233 41 1 0 -5.224019 -0.310137 -3.104706 42 1 0 -3.501636 2.306745 2.298585 43 1 0 3.091896 -1.375272 3.193037 44 1 0 -2.689594 4.510784 -1.142070 45 1 0 5.107734 -0.987285 2.269386 46 1 0 3.094600 -0.066079 -1.404046 47 1 0 7.240175 -0.273776 1.292394 48 1 0 5.246048 0.648932 -2.401599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418653 0.000000 3 F 8.739297 4.677174 0.000000 4 O 4.621148 4.258392 6.295940 0.000000 5 N 5.098852 3.609357 6.181579 2.939057 0.000000 6 N 2.557018 5.304009 8.710256 3.123686 4.800003 7 N 5.965155 4.731225 6.519573 2.783510 1.353620 8 N 7.173634 4.977750 6.380112 4.795123 2.186329 9 N 9.344851 12.814171 15.787041 9.536448 11.060709 10 C 3.868214 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359760 2.392443 3.842350 12 C 3.690266 2.947927 6.374280 2.407942 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913771 14 C 3.907564 4.078743 6.383877 2.817898 5.030543 15 C 1.746420 4.122561 7.830926 3.028294 4.311537 16 C 5.224236 1.354168 3.585332 3.732544 3.468005 17 C 6.263107 3.610770 3.609324 2.750841 3.655400 18 C 2.534896 6.231386 9.970690 4.402058 5.658824 19 C 6.523388 2.334337 2.343256 4.864555 4.503741 20 C 7.400925 4.104795 2.352578 4.138417 4.649512 21 C 5.974331 3.823171 6.096915 4.213009 1.339807 22 C 1.715954 5.987197 10.143482 5.145487 5.886046 23 C 7.484982 3.585756 1.342516 4.990995 4.981485 24 C 3.981276 7.611448 11.132778 5.194473 6.606783 25 C 7.101060 5.371552 6.595974 4.028464 2.091107 26 C 4.702330 8.697070 12.431396 6.561031 7.739784 27 C 4.972724 8.035808 11.077405 4.907421 6.668958 28 C 6.075434 9.970157 13.536620 7.480931 8.751587 29 C 6.288949 9.396974 12.299240 6.075918 7.816942 30 C 6.760021 10.287466 13.479581 7.274942 8.788625 31 C 8.189623 11.681916 14.744552 8.502927 10.026628 32 H 2.768344 2.316962 6.059563 3.303624 4.109158 33 H 3.302336 3.874602 7.430176 2.594443 2.073587 34 H 3.426749 2.292639 6.335067 3.354312 2.059988 35 H 4.375187 4.935870 6.942030 2.530224 5.197007 36 H 4.777782 3.898594 5.454461 3.106198 5.180176 37 H 3.805482 4.584557 7.067694 3.846046 5.941344 38 H 5.231089 4.596652 6.384620 0.976351 2.453996 39 H 6.480288 4.487371 4.492150 2.334601 3.854116 40 H 6.918758 2.572204 2.608138 5.835071 5.204718 41 H 8.358692 5.187642 2.592095 4.761305 5.444792 42 H 5.873649 3.460014 6.132819 4.887689 2.128966 43 H 2.451548 6.799489 11.102271 6.189614 6.712685 44 H 8.037844 6.371207 7.086709 4.624114 3.132391 45 H 4.431610 8.669620 12.663309 7.057680 7.992773 46 H 4.903116 7.418958 10.158651 3.976431 6.005716 47 H 6.773650 10.826315 14.527365 8.519932 9.660884 48 H 7.111389 9.874375 12.421808 6.227046 8.113330 6 7 8 9 10 6 N 0.000000 7 N 5.093204 0.000000 8 N 6.947717 2.248898 0.000000 9 N 7.609872 10.680533 12.642842 0.000000 10 C 3.224680 2.979994 4.502931 10.372232 0.000000 11 C 2.493754 4.459135 5.942731 10.045717 1.559517 12 C 3.568218 2.435994 3.608314 10.405343 1.545851 13 C 4.668197 3.413894 4.411650 11.817377 1.534908 14 C 3.027312 5.387648 7.030861 10.102394 2.553247 15 C 1.294894 4.904327 6.495951 8.865637 2.559135 16 C 5.508113 4.296585 4.685437 12.907885 2.568488 17 C 5.502002 3.690968 4.730443 12.220625 2.550361 18 C 1.380567 6.006297 7.749458 6.860023 4.441387 19 C 6.838258 5.214124 5.233315 14.207312 3.858552 20 C 6.834370 4.712666 5.270101 13.576139 3.841790 21 C 6.039716 2.196551 1.321868 12.233196 3.608799 22 C 2.310578 6.499946 7.949289 7.762345 4.818611 23 C 7.385859 5.360435 5.483228 14.486430 4.323990 24 C 2.459530 6.715395 8.589050 5.385710 5.549937 25 C 6.396146 1.319570 1.353749 11.705341 4.131710 26 C 3.743326 7.901444 9.662828 4.826437 6.836965 27 C 2.835622 6.502052 8.556968 4.827242 5.604626 28 C 4.877913 8.754125 10.581044 3.505928 7.933823 29 C 4.218915 7.509820 9.577887 3.506099 6.895690 30 C 5.071038 8.581726 10.544815 2.591169 7.962252 31 C 6.470540 9.713636 11.681208 1.157572 9.283552 32 H 3.325163 4.971256 6.098601 10.933564 2.140046 33 H 2.951514 2.743603 4.155592 9.429162 2.160036 34 H 4.047362 3.307180 3.916462 11.085980 2.190177 35 H 2.800503 5.296373 7.178656 9.321616 2.831438 36 H 4.063912 5.512388 6.991780 11.066413 2.771017 37 H 3.260304 6.391626 7.987809 10.147544 3.500365 38 H 3.788406 1.936381 4.070613 9.705256 1.941835 39 H 5.285134 3.541961 4.966323 11.529376 2.717360 40 H 7.564619 6.049094 5.785927 15.040504 4.718577 41 H 7.581921 5.288357 5.856422 13.996073 4.713670 42 H 6.386356 3.225862 2.150125 12.831864 4.018102 43 H 3.353033 7.361702 8.692837 7.728325 5.838064 44 H 7.104411 2.100426 2.150102 11.873679 4.966244 45 H 4.102476 8.320191 9.925645 5.627655 7.129279 46 H 2.456162 5.747416 7.888972 5.644797 4.820548 47 H 5.842588 9.707843 11.458211 3.488538 8.913231 48 H 4.847531 7.635389 9.765452 3.488565 7.219181 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529151 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508259 2.909461 3.877588 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818641 4.482314 17 C 3.573395 3.637197 1.393821 3.638618 4.925895 18 C 3.677313 4.447536 5.913080 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838488 5.817751 20 C 4.743182 4.798097 2.435651 4.690817 6.173752 21 C 4.908802 2.534343 3.634423 6.131018 5.437112 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063108 5.076352 2.789100 5.180198 6.522414 24 C 4.944727 5.565179 7.049313 5.337740 3.586704 25 C 5.647760 3.482865 4.230562 6.577858 6.158295 26 C 6.169478 6.707334 8.342667 6.602225 4.727624 27 C 5.224437 5.801311 7.058300 5.391872 4.123073 28 C 7.360381 7.830107 9.444384 7.679144 5.974444 29 C 6.585158 7.066701 8.326636 6.662305 5.506886 30 C 7.541999 7.989978 9.440529 7.708103 6.303167 31 C 8.921023 9.314675 10.743305 9.019283 7.718508 32 H 1.092440 2.818189 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584240 34 H 2.763592 1.088427 2.829349 4.234780 3.124231 35 H 2.166123 4.184945 3.545957 1.089664 2.747346 36 H 2.173305 4.243527 2.706233 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717034 38 H 3.226267 2.421531 2.732425 3.781753 3.762086 39 H 3.769770 3.874667 2.128794 3.657337 4.961788 40 H 5.135176 5.076603 3.422168 5.610734 6.452107 41 H 5.629615 5.706795 3.420860 5.400955 7.035449 42 H 5.100016 2.872167 3.948738 6.410287 5.617547 43 H 4.949695 5.471047 7.202029 5.791725 3.495944 44 H 6.495762 4.466434 5.026133 7.293366 6.997887 45 H 6.352801 6.889997 8.610548 6.900623 4.854693 46 H 4.573724 5.193809 6.211202 4.641291 3.716933 47 H 8.298170 8.735670 10.428521 8.649611 6.869484 48 H 7.048104 7.490964 8.572896 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828708 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770533 4.311575 6.817373 4.527905 4.993313 22 C 6.655313 7.304537 1.365202 8.002889 8.564826 23 C 2.360044 2.382019 8.644630 1.383889 1.382866 24 C 7.911159 7.809534 1.474491 9.261411 9.175912 25 C 4.891852 4.334075 7.260531 5.559521 5.060129 26 C 9.121513 9.165381 2.508653 10.484638 10.527533 27 C 8.106979 7.588384 2.483274 9.410389 8.960093 28 C 10.315352 10.158972 3.777490 11.672001 11.535147 29 C 9.426486 8.755974 3.761400 10.713392 10.118203 30 C 10.455549 9.979246 4.268880 11.779440 11.353148 31 C 11.805006 11.200669 5.702460 13.114965 12.565608 32 H 2.729753 3.852394 4.308330 3.955252 4.813364 33 H 4.129991 4.489636 3.627311 5.458383 5.741183 34 H 2.885649 4.120919 4.780939 4.156788 5.109403 35 H 4.551910 3.852931 4.097882 5.573262 5.002617 36 H 3.361481 3.016058 5.347727 4.144477 3.856213 37 H 4.532272 4.639139 4.297102 5.493846 5.581730 38 H 4.018286 2.897632 4.945041 5.073151 4.216855 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083101 42 H 3.711082 4.810490 7.082711 4.396811 5.373119 43 H 7.574994 8.343802 2.209195 8.910949 9.590541 44 H 5.775747 4.881626 7.971032 6.339211 5.513368 45 H 9.244664 9.555648 2.738131 10.608526 10.890622 46 H 7.344167 6.628515 2.670667 8.604226 7.990006 47 H 11.246484 11.188679 4.651205 12.611121 12.563064 48 H 9.763954 8.836352 4.628265 10.997765 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064777 8.843786 0.000000 24 C 7.802327 2.535992 9.801301 0.000000 25 C 2.091250 7.685075 5.607189 7.944967 0.000000 26 C 8.860787 3.022855 11.099302 1.399540 9.080860 27 C 7.936835 3.768115 9.760557 1.398756 7.720700 28 C 9.888773 4.404175 12.203761 2.419884 9.895962 29 C 9.067248 4.948843 10.994794 2.420110 8.659464 30 C 9.985055 5.207663 12.159764 2.794542 9.706878 31 C 11.210647 6.617582 13.435048 4.228139 10.781482 32 H 4.949333 4.215002 4.827117 5.691299 6.038668 33 H 3.193500 3.840119 6.118095 4.646348 3.874324 34 H 2.645575 4.612645 5.095268 6.041786 4.138875 35 H 6.409982 4.863143 5.732619 4.903159 6.530401 36 H 6.161571 5.777406 4.325817 6.400533 6.584974 37 H 7.010147 4.625233 5.933975 5.362614 7.595332 38 H 3.695426 5.686336 5.117748 5.629173 3.157135 39 H 4.696120 7.296690 3.367186 7.442481 4.277547 40 H 5.036493 8.496850 2.160048 9.970518 6.306254 41 H 5.777093 9.441132 2.140363 9.854988 5.525630 42 H 1.080579 6.939705 5.170013 8.183483 3.150171 43 H 7.619123 1.079313 9.814892 2.940430 8.493805 44 H 3.135821 8.508936 6.193675 8.515230 1.080719 45 H 9.031126 2.725888 11.340418 2.160181 9.479189 46 H 7.315889 4.032309 8.856794 2.142823 6.987139 47 H 10.751050 5.063623 13.193130 3.402070 10.820716 48 H 9.376457 5.889394 11.147960 3.402579 8.736916 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143109 8.073157 7.520613 8.388542 33 H 5.737191 4.932149 6.831386 6.168602 7.019978 34 H 7.075882 6.484021 8.289684 7.789237 8.607702 35 H 6.228320 4.705064 7.171094 5.889984 7.028774 36 H 7.682944 6.378096 8.743798 7.617246 8.718042 37 H 6.505440 5.570985 7.606679 6.820917 7.747057 38 H 6.959856 5.265373 7.809263 6.338711 7.541543 39 H 8.828298 7.042237 9.714175 8.117316 9.400668 40 H 11.134247 10.228523 12.370568 11.558877 12.568290 41 H 11.231732 9.510601 12.167552 10.591828 11.879289 42 H 9.171227 8.481545 10.279445 9.667361 10.508101 43 H 2.911877 4.308463 4.245221 5.306975 5.283364 44 H 9.651412 8.140525 10.355418 8.957803 10.039848 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339462 3.261685 0.000000 34 H 9.971788 2.607923 1.776995 0.000000 35 H 8.275528 3.056800 4.260241 4.741855 0.000000 36 H 10.002446 2.497682 4.720024 4.531785 1.773557 37 H 9.062118 2.474143 4.856487 4.875067 1.772129 38 H 8.709869 4.038313 2.607909 3.470406 3.481987 39 H 10.552854 4.316415 4.532600 4.583823 3.554033 40 H 13.930729 4.477545 6.132900 4.634451 6.440768 41 H 13.029237 5.793653 6.596469 6.109993 5.567815 42 H 11.780037 4.913393 3.572574 2.544424 6.844846 43 H 6.622370 5.148461 4.681883 5.396941 5.917520 44 H 11.016978 6.969706 4.771450 5.190999 7.127662 45 H 4.579729 6.834849 5.941186 7.096621 6.686533 46 H 4.594104 5.578119 4.441516 5.976137 3.856664 47 H 2.673828 8.949030 7.719915 9.129463 8.186920 48 H 2.673286 8.049715 6.655127 8.309838 6.110490 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816390 0.000000 39 H 3.172088 4.713895 2.411613 0.000000 40 H 4.945646 6.135926 6.050698 4.946158 0.000000 41 H 4.526594 6.290900 4.766487 2.496798 4.293169 42 H 6.431101 7.187105 4.525690 5.368891 4.686301 43 H 6.811408 5.584017 6.681911 8.357013 9.336764 44 H 7.267915 8.342356 3.680390 4.659989 7.120898 45 H 7.986542 6.708185 7.486718 9.330529 11.168735 46 H 5.554951 4.968871 4.350237 6.025473 9.475618 47 H 9.725718 8.515285 8.840219 10.770706 13.271303 48 H 7.866932 7.239286 6.419509 8.091021 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485729 7.604732 0.000000 44 H 5.789347 4.165970 9.320109 0.000000 45 H 11.665527 9.218066 2.251060 10.132380 0.000000 46 H 8.494188 7.927805 4.779871 7.380597 4.288990 47 H 13.217108 11.093152 4.694035 11.288000 2.451716 48 H 10.537385 10.067872 6.327538 8.914860 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720414473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2866 1671. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000785 -0.000003588 -0.000002526 2 9 0.000000479 -0.000002533 -0.000000461 3 9 -0.000000538 0.000001650 0.000000413 4 8 -0.000000483 0.000001550 0.000000630 5 7 -0.000000278 -0.000001040 0.000003563 6 7 0.000000198 -0.000000403 -0.000001730 7 7 -0.000000216 0.000000723 0.000004594 8 7 0.000000013 -0.000001119 0.000006086 9 7 -0.000000508 0.000002487 -0.000000811 10 6 0.000000092 -0.000000103 0.000000319 11 6 0.000000105 -0.000000305 -0.000001853 12 6 0.000000262 -0.000001573 0.000001481 13 6 -0.000000098 0.000000548 0.000000340 14 6 -0.000000182 0.000001277 -0.000003031 15 6 0.000000123 -0.000001072 -0.000001920 16 6 0.000000363 -0.000000767 -0.000000062 17 6 -0.000000389 0.000002332 0.000000774 18 6 0.000000466 -0.000001344 -0.000001882 19 6 -0.000000190 -0.000000472 -0.000000212 20 6 -0.000000585 0.000002704 0.000000717 21 6 0.000000688 -0.000002044 0.000004732 22 6 0.000000617 -0.000003178 -0.000002402 23 6 0.000000053 0.000001303 0.000000707 24 6 0.000000072 -0.000000627 -0.000001790 25 6 -0.000000201 0.000000441 0.000005819 26 6 0.000000256 -0.000001545 -0.000002183 27 6 -0.000000224 0.000001126 -0.000000826 28 6 0.000000231 -0.000000746 -0.000002060 29 6 -0.000000296 0.000002070 -0.000000895 30 6 -0.000000215 0.000000960 -0.000001110 31 6 -0.000000226 0.000001916 -0.000001101 32 1 0.000000342 -0.000001556 -0.000002252 33 1 0.000000272 -0.000001579 0.000001700 34 1 0.000000488 -0.000002791 0.000001217 35 1 -0.000000376 0.000002298 -0.000002799 36 1 -0.000000291 0.000001762 -0.000003143 37 1 -0.000000004 0.000000759 -0.000004617 38 1 -0.000000365 0.000001868 0.000002070 39 1 -0.000000684 0.000003368 0.000000937 40 1 0.000000350 -0.000001546 -0.000000267 41 1 -0.000000786 0.000004083 0.000001105 42 1 0.000000537 -0.000003323 0.000004216 43 1 0.000000879 -0.000004322 -0.000002587 44 1 -0.000000468 0.000001485 0.000007052 45 1 0.000000641 -0.000003028 -0.000002573 46 1 -0.000000402 0.000002037 -0.000000829 47 1 0.000000340 -0.000001592 -0.000002203 48 1 -0.000000650 0.000003451 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007052 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000058 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.36D-12 DEPred=-1.90D-11 R= 7.18D-02 Trust test= 7.18D-02 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.50916737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 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2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13180 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81663 0.00000 0.00000 0.00001 0.00001 -2.81663 D6 -0.73526 0.00000 0.00000 0.00001 0.00001 -0.73525 D7 1.38508 0.00000 0.00000 0.00001 0.00001 1.38508 D8 3.11692 -0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 -0.00000 0.00000 0.00000 0.00000 -0.97697 D11 1.11343 0.00000 0.00000 0.00000 0.00000 1.11344 D12 -3.11121 -0.00000 0.00000 0.00000 0.00000 -3.11121 D13 2.13489 0.00000 0.00000 0.00001 0.00001 2.13490 D14 -2.05789 0.00000 0.00000 0.00001 0.00001 -2.05788 D15 0.00064 0.00000 0.00000 0.00001 0.00001 0.00066 D16 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11822 0.00000 0.00000 -0.00001 -0.00001 -3.11823 D19 0.02879 -0.00000 0.00000 -0.00001 -0.00001 0.02878 D20 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D23 -3.13397 -0.00000 0.00000 0.00000 0.00000 -3.13397 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91609 0.00000 0.00000 0.00001 0.00001 -0.91609 D31 1.25361 0.00000 0.00000 0.00001 0.00001 1.25362 D32 -2.98165 0.00000 0.00000 0.00001 0.00001 -2.98164 D33 -2.98550 -0.00000 0.00000 0.00000 0.00000 -2.98550 D34 -0.81580 -0.00000 0.00000 0.00000 0.00000 -0.81579 D35 1.23213 -0.00000 0.00000 0.00000 0.00000 1.23213 D36 1.17730 0.00000 0.00000 0.00000 0.00000 1.17730 D37 -2.93619 0.00000 0.00000 0.00001 0.00001 -2.93618 D38 -0.88826 0.00000 0.00000 0.00001 0.00001 -0.88825 D39 1.16604 -0.00000 0.00000 -0.00001 -0.00001 1.16604 D40 -0.92013 -0.00000 0.00000 -0.00001 -0.00001 -0.92014 D41 -3.02202 0.00000 0.00000 -0.00001 -0.00001 -3.02203 D42 -3.06685 -0.00000 0.00000 -0.00001 -0.00001 -3.06685 D43 1.13016 -0.00000 0.00000 -0.00001 -0.00001 1.13015 D44 -0.97173 0.00000 0.00000 -0.00001 -0.00001 -0.97173 D45 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D46 -3.04213 0.00000 0.00000 -0.00001 -0.00001 -3.04213 D47 1.13917 0.00000 0.00000 -0.00000 -0.00000 1.13917 D48 -3.09707 -0.00000 0.00000 -0.00000 -0.00000 -3.09707 D49 0.04884 -0.00000 0.00000 -0.00000 -0.00000 0.04883 D50 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D51 -2.00961 0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 -0.00000 -0.00000 -0.99022 D53 2.15569 0.00000 0.00000 -0.00000 -0.00000 2.15568 D54 1.12582 -0.00000 0.00000 -0.00001 -0.00001 1.12582 D55 -0.97757 -0.00000 0.00000 -0.00001 -0.00001 -0.97758 D56 -3.06613 -0.00000 0.00000 -0.00001 -0.00001 -3.06613 D57 -1.07460 -0.00000 0.00000 -0.00001 -0.00001 -1.07461 D58 3.10519 -0.00000 0.00000 -0.00001 -0.00001 3.10518 D59 1.01663 -0.00000 0.00000 -0.00001 -0.00001 1.01662 D60 -3.11870 0.00000 0.00000 -0.00001 -0.00001 -3.11871 D61 1.06109 0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02747 0.00000 0.00000 -0.00001 -0.00001 -1.02747 D63 1.94311 0.00000 0.00000 0.00001 0.00001 1.94311 D64 -1.22960 -0.00000 0.00000 0.00000 0.00000 -1.22960 D65 -2.15644 0.00000 0.00000 0.00001 0.00001 -2.15643 D66 0.95404 -0.00000 0.00000 0.00000 0.00000 0.95404 D67 -0.09504 0.00000 0.00000 0.00001 0.00001 -0.09503 D68 3.01544 -0.00000 0.00000 0.00000 0.00000 3.01544 D69 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D71 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 -0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03542 0.00000 0.00000 0.00004 0.00004 -3.03537 D90 0.10678 0.00000 0.00000 0.00004 0.00004 0.10682 D91 0.11098 0.00000 0.00000 0.00005 0.00005 0.11103 D92 -3.03001 0.00000 0.00000 0.00005 0.00005 -3.02997 D93 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D102 0.01243 0.00000 0.00000 0.00001 0.00001 0.01244 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13199 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.187287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737071 2.564737 2 9 0 -3.544775 -1.107357 1.738463 3 9 0 -7.011345 -1.099634 -1.401409 4 8 0 -0.866045 0.263478 -1.274696 5 7 0 -2.120257 2.042333 0.700319 6 7 0 1.542523 -1.025597 0.240073 7 7 0 -1.828651 2.733623 -0.426344 8 7 0 -3.467579 3.764089 0.718032 9 7 0 8.636029 0.981167 -1.648111 10 6 0 -1.556168 -0.220561 -0.145402 11 6 0 -0.890704 -1.571309 0.260469 12 6 0 -1.423958 0.804107 1.004481 13 6 0 -3.034906 -0.459614 -0.480260 14 6 0 -0.808303 -2.532564 -0.929242 15 6 0 0.475830 -1.395612 0.874111 16 6 0 -3.959172 -0.888792 0.467921 17 6 0 -3.520970 -0.258250 -1.770969 18 6 0 2.648811 -0.981802 1.064800 19 6 0 -5.295037 -1.111721 0.193893 20 6 0 -4.854975 -0.468489 -2.098797 21 6 0 -3.099364 2.671317 1.364254 22 6 0 2.405621 -1.334669 2.360995 23 6 0 -5.718577 -0.891588 -1.105068 24 6 0 3.945436 -0.568350 0.497401 25 6 0 -2.664425 3.753308 -0.371677 26 6 0 5.125025 -0.624105 1.248516 27 6 0 4.006324 -0.107624 -0.821895 28 6 0 6.332204 -0.226226 0.702660 29 6 0 5.208908 0.291885 -1.378916 30 6 0 6.379045 0.234995 -0.616892 31 6 0 7.627756 0.647648 -1.187542 32 1 0 -1.534389 -2.011845 1.025337 33 1 0 -0.367355 1.031241 1.152856 34 1 0 -1.840868 0.414388 1.931292 35 1 0 -0.152135 -2.126621 -1.698672 36 1 0 -1.796702 -2.698746 -1.361662 37 1 0 -0.410323 -3.496116 -0.604021 38 1 0 -1.061907 1.216687 -1.354016 39 1 0 -2.822828 0.065035 -2.532462 40 1 0 -5.975418 -1.444164 0.967250 41 1 0 -5.224032 -0.310151 -3.104696 42 1 0 -3.501617 2.306773 2.298572 43 1 0 3.091892 -1.375269 3.193041 44 1 0 -2.689573 4.510783 -1.142100 45 1 0 5.107746 -0.987378 2.269358 46 1 0 3.094583 -0.065988 -1.404012 47 1 0 7.240186 -0.273858 1.292372 48 1 0 5.246031 0.649034 -2.401560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739292 4.677175 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098859 3.609368 6.181582 2.939057 0.000000 6 N 2.557018 5.304004 8.710259 3.123690 4.799998 7 N 5.965161 4.731236 6.519581 2.783510 1.353620 8 N 7.173640 4.977773 6.380135 4.795125 2.186329 9 N 9.344851 12.814163 15.787049 9.536452 11.060691 10 C 3.868217 2.879220 5.666505 1.409208 2.480752 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690272 2.947929 6.374279 2.407944 1.452773 13 C 5.022894 2.366911 4.131612 2.420319 2.913775 14 C 3.907561 4.078743 6.383883 2.817893 5.030544 15 C 1.746420 4.122555 7.830925 3.028297 4.311535 16 C 5.224231 1.354168 3.585332 3.732543 3.468012 17 C 6.263107 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231379 9.970691 4.402065 5.658820 19 C 6.523382 2.334337 2.343256 4.864555 4.503748 20 C 7.400924 4.104794 2.352579 4.138415 4.649512 21 C 5.974337 3.823193 6.096931 4.213011 1.339807 22 C 1.715954 5.987189 10.143480 5.145495 5.886048 23 C 7.484978 3.585755 1.342517 4.990993 4.981488 24 C 3.981276 7.611440 11.132781 5.194480 6.606775 25 C 7.101066 5.371570 6.595992 4.028465 2.091107 26 C 4.702330 8.697069 12.431400 6.561046 7.739801 27 C 4.972723 8.035794 11.077407 4.907415 6.668916 28 C 6.075434 9.970155 13.536626 7.480945 8.751597 29 C 6.288947 9.396962 12.299245 6.075914 7.816901 30 C 6.760021 10.287459 13.479587 7.274947 8.788609 31 C 8.189623 11.681909 14.744559 8.502931 10.026611 32 H 2.768342 2.316959 6.059561 3.303623 4.109164 33 H 3.302341 3.874601 7.430176 2.594449 2.073587 34 H 3.426757 2.292638 6.335060 3.354312 2.059989 35 H 4.375188 4.935869 6.942034 2.530216 5.197003 36 H 4.777777 3.898596 5.454470 3.106197 5.180182 37 H 3.805475 4.584560 7.067704 3.846041 5.941346 38 H 5.231094 4.596655 6.384623 0.976351 2.453995 39 H 6.480291 4.487372 4.492150 2.334599 3.854112 40 H 6.918750 2.572204 2.608139 5.835070 5.204726 41 H 8.358691 5.187642 2.592095 4.761302 5.444790 42 H 5.873655 3.460038 6.132835 4.887692 2.128966 43 H 2.451548 6.799479 11.102267 6.189623 6.712686 44 H 8.037850 6.371225 7.086730 4.624115 3.132392 45 H 4.431611 8.669623 12.663313 7.057700 7.992812 46 H 4.903114 7.418940 10.158652 3.976411 6.005646 47 H 6.773650 10.826315 14.527371 8.519950 9.660909 48 H 7.111387 9.874358 12.421812 6.227033 8.113268 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947709 2.248898 0.000000 9 N 7.609872 10.680512 12.642808 0.000000 10 C 3.224680 2.979996 4.502938 10.372230 0.000000 11 C 2.493755 4.459136 5.942737 10.045718 1.559517 12 C 3.568213 2.435994 3.608315 10.405331 1.545851 13 C 4.668198 3.413901 4.411664 11.817378 1.534907 14 C 3.027314 5.387647 7.030868 10.102399 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559134 16 C 5.508111 4.296594 4.685459 12.907882 2.568488 17 C 5.502007 3.690971 4.730453 12.220633 2.550360 18 C 1.380567 6.006293 7.749449 6.860023 4.441388 19 C 6.838258 5.214134 5.233340 14.207313 3.858552 20 C 6.834374 4.712670 5.270115 13.576148 3.841790 21 C 6.039708 2.196550 1.321868 12.233168 3.608805 22 C 2.310579 6.499947 7.949285 7.762345 4.818613 23 C 7.385861 5.360443 5.483249 14.486435 4.323989 24 C 2.459529 6.715386 8.589034 5.385711 5.549937 25 C 6.396138 1.319570 1.353749 11.705311 4.131715 26 C 3.743324 7.901462 9.662841 4.826437 6.836973 27 C 2.835624 6.502006 8.556913 4.827242 5.604615 28 C 4.877911 8.754137 10.581049 3.505928 7.933829 29 C 4.218917 7.509775 9.577829 3.506099 6.895681 30 C 5.071038 8.581709 10.544787 2.591169 7.962251 31 C 6.470541 9.713617 11.681176 1.157571 9.283550 32 H 3.325163 4.971260 6.098613 10.933564 2.140047 33 H 2.951507 2.743604 4.155589 9.429148 2.160037 34 H 4.047359 3.307181 3.916463 11.085970 2.190176 35 H 2.800509 5.296366 7.178655 9.321627 2.831434 36 H 4.063915 5.512393 6.991795 11.066422 2.771019 37 H 3.260302 6.391625 7.987817 10.147545 3.500365 38 H 3.788405 1.936380 4.070614 9.705252 1.941836 39 H 5.285141 3.541960 4.966328 11.529388 2.717360 40 H 7.564616 6.049105 5.785954 15.040502 4.718576 41 H 7.581927 5.288359 5.856434 13.996086 4.713669 42 H 6.386349 3.225862 2.150125 12.831834 4.018109 43 H 3.353033 7.361704 8.692832 7.728324 5.838066 44 H 7.104403 2.100427 2.150102 11.873647 4.966249 45 H 4.102471 8.320232 9.925686 5.627656 7.129293 46 H 2.456167 5.747337 7.888886 5.644797 4.820527 47 H 5.842586 9.707870 11.458233 3.488539 8.913242 48 H 4.847533 7.635320 9.765368 3.488565 7.219165 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482310 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447533 5.913081 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838493 5.817748 20 C 4.743183 4.798095 2.435651 4.690823 6.173753 21 C 4.908808 2.534344 3.634435 6.131025 5.437110 22 C 3.915861 4.591314 6.199821 4.752885 2.436930 23 C 5.063108 5.076350 2.789100 5.180204 6.522413 24 C 4.944727 5.565174 7.049313 5.337741 3.586703 25 C 5.647764 3.482866 4.230574 6.577861 6.158293 26 C 6.169476 6.707348 8.342673 6.602213 4.727622 27 C 5.224440 5.801281 7.058295 5.391891 4.123073 28 C 7.360379 7.830116 9.444390 7.679136 5.974443 29 C 6.585161 7.066672 8.326632 6.662322 5.506887 30 C 7.541999 7.989968 9.440531 7.708107 6.303167 31 C 8.921024 9.314664 10.743306 9.019288 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584236 34 H 2.763594 1.088427 2.829344 4.234781 3.124232 35 H 2.166123 4.184941 3.545956 1.089664 2.747349 36 H 2.173305 4.243530 2.706239 1.091575 3.444015 37 H 2.164023 4.701771 4.015482 1.092057 2.717032 38 H 3.226266 2.421531 2.732427 3.781750 3.762086 39 H 3.769772 3.874664 2.128794 3.657342 4.961792 40 H 5.135174 5.076602 3.422168 5.610737 6.452103 41 H 5.629616 5.706791 3.420859 5.400962 7.035450 42 H 5.100024 2.872167 3.948749 6.410297 5.617546 43 H 4.949695 5.471048 7.202028 5.791723 3.495944 44 H 6.495765 4.466435 5.026145 7.293368 6.997885 45 H 6.352796 6.890028 8.610558 6.900599 4.854689 46 H 4.573730 5.193757 6.211191 4.641328 3.716936 47 H 8.298167 8.735690 10.428530 8.649595 6.869482 48 H 7.048109 7.490921 8.572887 6.996087 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828713 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770552 4.311582 6.817365 4.527925 4.993323 22 C 6.655309 7.304539 1.365201 8.002885 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911156 7.809539 1.474491 9.261410 9.175917 25 C 4.891869 4.334084 7.260524 5.559540 5.060140 26 C 9.121515 9.165390 2.508652 10.484640 10.527541 27 C 8.106971 7.588385 2.483274 9.410385 8.960096 28 C 10.315353 10.158982 3.777489 11.672003 11.535156 29 C 9.426479 8.755977 3.761400 10.713388 10.118208 30 C 10.455547 9.979253 4.268880 11.779440 11.353156 31 C 11.805004 11.200676 5.702460 13.114965 12.565617 32 H 2.729750 3.852393 4.308329 3.955249 4.813362 33 H 4.129990 4.489636 3.627307 5.458383 5.741183 34 H 2.885645 4.120913 4.780938 4.156783 5.109396 35 H 4.551910 3.852933 4.097888 5.573263 5.002620 36 H 3.361486 3.016067 5.347728 4.144484 3.856222 37 H 4.532277 4.639146 4.297097 5.493854 5.581739 38 H 4.018289 2.897634 4.945043 5.073155 4.216857 39 H 3.347142 1.082491 6.631365 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711101 4.810497 7.082703 4.396831 5.373129 43 H 7.574988 8.343804 2.209195 8.910943 9.590542 44 H 5.775765 4.881636 7.971025 6.339232 5.513382 45 H 9.244669 9.555659 2.738129 10.608529 10.890630 46 H 7.344155 6.628512 2.670668 8.604219 7.990007 47 H 11.246488 11.188690 4.651204 12.611125 12.563074 48 H 9.763944 8.836352 4.628264 10.997760 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064793 8.843784 0.000000 24 C 7.802313 2.535992 9.801303 0.000000 25 C 2.091251 7.685075 5.607206 7.944954 0.000000 26 C 8.860800 3.022857 11.099307 1.399540 9.080875 27 C 7.936785 3.768112 9.760558 1.398756 7.720647 28 C 9.888778 4.404176 12.203766 2.419884 9.895970 29 C 9.067197 4.948841 10.994796 2.420110 8.659409 30 C 9.985031 5.207663 12.159768 2.794542 9.706854 31 C 11.210620 6.617582 13.435053 4.228140 10.781454 32 H 4.949346 4.215000 4.827114 5.691298 6.038676 33 H 3.193495 3.840120 6.118094 4.646341 3.874323 34 H 2.645576 4.612647 5.095261 6.041782 4.138876 35 H 6.409983 4.863147 5.732621 4.903166 6.530397 36 H 6.161585 5.777404 4.325825 6.400536 6.584984 37 H 7.010156 4.625226 5.933985 5.362610 7.595335 38 H 3.695426 5.686341 5.117751 5.629173 3.157135 39 H 4.696123 7.296696 3.367186 7.442490 4.277550 40 H 5.036515 8.496842 2.160049 9.970514 6.306275 41 H 5.777100 9.441135 2.140363 9.854995 5.525638 42 H 1.080579 6.939701 5.170028 8.183468 3.150172 43 H 7.619119 1.079313 9.814889 2.940430 8.493803 44 H 3.135821 8.508936 6.193694 8.515216 1.080719 45 H 9.031163 2.725891 11.340423 2.160180 9.479230 46 H 7.315813 4.032307 8.856793 2.142823 6.987053 47 H 10.751071 5.063624 13.193136 3.402070 10.820742 48 H 9.376385 5.889391 11.147961 3.402579 8.736833 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143111 8.073155 7.520615 8.388542 33 H 5.737208 4.932111 6.831397 6.168568 7.019967 34 H 7.075897 6.483995 8.289694 7.789212 8.607694 35 H 6.228313 4.705089 7.171091 5.890008 7.028783 36 H 7.682934 6.378117 8.743791 7.617266 8.718048 37 H 6.505415 5.571007 7.606659 6.820936 7.747056 38 H 6.959871 5.265350 7.809275 6.338690 7.541541 39 H 8.828311 7.042242 9.714188 8.117322 9.400679 40 H 11.134246 10.228516 12.370567 11.558871 12.568287 41 H 11.231741 9.510608 12.167563 10.591837 11.879300 42 H 9.171238 8.481497 10.279448 9.667313 10.508077 43 H 2.911881 4.308459 4.245223 5.306972 5.283362 44 H 9.651428 8.140470 10.355426 8.957744 10.039823 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339449 3.261687 0.000000 34 H 9.971779 2.607928 1.776995 0.000000 35 H 8.275538 3.056799 4.260238 4.741854 0.000000 36 H 10.002454 2.497680 4.720026 4.531788 1.773557 37 H 9.062119 2.474145 4.856483 4.875071 1.772128 38 H 8.709866 4.038314 2.607912 3.470405 3.481980 39 H 10.552865 4.316415 4.532601 4.583818 3.554035 40 H 13.930726 4.477541 6.132899 4.634446 6.440769 41 H 13.029249 5.793652 6.596469 6.109986 5.567819 42 H 11.780010 4.913407 3.572568 2.544425 6.844850 43 H 6.622369 5.148460 4.681883 5.396944 5.917524 44 H 11.016949 6.969714 4.771450 5.191001 7.127657 45 H 4.579730 6.834842 5.941222 7.096652 6.686515 46 H 4.594104 5.578125 4.441453 5.976093 3.856710 47 H 2.673828 8.949026 7.719937 9.129482 8.186909 48 H 2.673286 8.049719 6.655077 8.309801 6.110524 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816386 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945651 6.135933 6.050702 4.946158 0.000000 41 H 4.526604 6.290909 4.766488 2.496797 4.293170 42 H 6.431117 7.187118 4.525690 5.368894 4.686324 43 H 6.811406 5.584011 6.681916 8.357019 9.336755 44 H 7.267925 8.342358 3.680390 4.659993 7.120921 45 H 7.986519 6.708141 7.486745 9.330544 11.168735 46 H 5.554987 4.968917 4.350191 6.025473 9.475609 47 H 9.725704 8.515254 8.840240 10.770722 13.271304 48 H 7.866963 7.239320 6.419474 8.091024 11.901733 41 42 43 44 45 41 H 0.000000 42 H 6.245823 0.000000 43 H 10.485731 7.604726 0.000000 44 H 5.789358 4.165970 9.320107 0.000000 45 H 11.665536 9.218102 2.251070 10.132423 0.000000 46 H 8.494192 7.927734 4.779866 7.380507 4.288990 47 H 13.217120 11.093170 4.694038 11.288027 2.451717 48 H 10.537393 10.067804 6.327533 8.914771 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716928372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2801 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000705 -0.000003449 -0.000002442 2 9 0.000000509 -0.000002556 -0.000000405 3 9 -0.000000176 0.000001693 0.000000539 4 8 -0.000000272 0.000001781 0.000000781 5 7 0.000000249 -0.000001155 0.000003730 6 7 0.000000003 -0.000000212 -0.000001683 7 7 0.000000034 0.000000328 0.000004017 8 7 0.000000154 -0.000001346 0.000006404 9 7 -0.000000642 0.000002464 -0.000000765 10 6 -0.000000109 0.000000343 0.000000158 11 6 0.000000076 -0.000000470 -0.000001748 12 6 0.000000318 -0.000001412 0.000001680 13 6 -0.000000206 0.000000531 0.000000176 14 6 -0.000000131 0.000001152 -0.000003294 15 6 0.000000567 -0.000001354 -0.000001936 16 6 -0.000000044 -0.000000802 -0.000000149 17 6 -0.000000467 0.000002267 0.000000744 18 6 -0.000000080 -0.000001498 -0.000002104 19 6 0.000000412 -0.000000472 0.000000294 20 6 -0.000000460 0.000002720 0.000000807 21 6 -0.000000049 -0.000001879 0.000004496 22 6 0.000000739 -0.000003283 -0.000002152 23 6 -0.000000586 0.000001309 0.000000119 24 6 0.000000346 -0.000000519 -0.000001665 25 6 -0.000000381 0.000000522 0.000006204 26 6 0.000000504 -0.000001593 -0.000001983 27 6 -0.000000244 0.000001309 -0.000001397 28 6 0.000000102 -0.000000883 -0.000001500 29 6 -0.000000568 0.000001960 -0.000000938 30 6 -0.000000310 0.000001036 -0.000001351 31 6 0.000000100 0.000001965 -0.000001189 32 1 0.000000356 -0.000001438 -0.000002228 33 1 0.000000281 -0.000001657 0.000001607 34 1 0.000000525 -0.000002713 0.000001121 35 1 -0.000000395 0.000002314 -0.000002722 36 1 -0.000000239 0.000001815 -0.000003088 37 1 -0.000000087 0.000000820 -0.000004553 38 1 -0.000000399 0.000001737 0.000002103 39 1 -0.000000668 0.000003367 0.000001015 40 1 0.000000254 -0.000001566 -0.000000289 41 1 -0.000000863 0.000004074 0.000001067 42 1 0.000000568 -0.000003279 0.000004149 43 1 0.000000922 -0.000004325 -0.000002619 44 1 -0.000000404 0.000001445 0.000007007 45 1 0.000000620 -0.000002902 -0.000002638 46 1 -0.000000332 0.000001922 -0.000000760 47 1 0.000000400 -0.000001508 -0.000002176 48 1 -0.000000632 0.000003396 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007007 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000097 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 7.73D-12 DEPred=-1.19D-11 R=-6.51D-01 Trust test=-6.51D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.09931230D-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: 0.20308 0.79692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 0.00000 2.04538 R36 2.61324 0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A3 2.10167 0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 0.00000 -0.00000 1.79642 A8 1.79433 0.00000 -0.00000 0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 0.00000 1.90682 A27 2.14019 0.00000 -0.00000 0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 A39 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 0.00000 2.04415 A41 2.16108 0.00000 -0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 0.00000 -0.00000 0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A45 2.00011 0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 -0.00000 0.00000 2.11247 A50 2.12602 -0.00000 -0.00000 0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A54 1.92773 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.812837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737061 2.564737 2 9 0 -3.544779 -1.107362 1.738457 3 9 0 -7.011339 -1.099633 -1.401426 4 8 0 -0.866042 0.263493 -1.274686 5 7 0 -2.120266 2.042331 0.700336 6 7 0 1.542526 -1.025595 0.240071 7 7 0 -1.828661 2.733629 -0.426322 8 7 0 -3.467602 3.764077 0.718054 9 7 0 8.636037 0.981139 -1.648124 10 6 0 -1.556168 -0.220555 -0.145398 11 6 0 -0.890702 -1.571303 0.260467 12 6 0 -1.423962 0.804107 1.004491 13 6 0 -3.034904 -0.459608 -0.480262 14 6 0 -0.808300 -2.532554 -0.929248 15 6 0 0.475832 -1.395608 0.874109 16 6 0 -3.959173 -0.888792 0.467915 17 6 0 -3.520965 -0.258240 -1.770972 18 6 0 2.648813 -0.981799 1.064798 19 6 0 -5.295035 -1.111723 0.193882 20 6 0 -4.854968 -0.468480 -2.098804 21 6 0 -3.099382 2.671303 1.364270 22 6 0 2.405623 -1.334661 2.360994 23 6 0 -5.718572 -0.891585 -1.105080 24 6 0 3.945440 -0.568351 0.497398 25 6 0 -2.664444 3.753308 -0.371652 26 6 0 5.125021 -0.624065 1.248527 27 6 0 4.006335 -0.107671 -0.821914 28 6 0 6.332201 -0.226193 0.702668 29 6 0 5.208921 0.291830 -1.378938 30 6 0 6.379051 0.234980 -0.616901 31 6 0 7.627763 0.647626 -1.187553 32 1 0 -1.534386 -2.011843 1.025334 33 1 0 -0.367360 1.031244 1.152868 34 1 0 -1.840871 0.414381 1.931300 35 1 0 -0.152131 -2.126608 -1.698675 36 1 0 -1.796699 -2.698734 -1.361669 37 1 0 -0.410321 -3.496107 -0.604031 38 1 0 -1.061908 1.216702 -1.354003 39 1 0 -2.822821 0.065050 -2.532460 40 1 0 -5.975418 -1.444170 0.967235 41 1 0 -5.224022 -0.310139 -3.104704 42 1 0 -3.501636 2.306750 2.298584 43 1 0 3.091893 -1.375262 3.193040 44 1 0 -2.689594 4.510787 -1.142071 45 1 0 5.107736 -0.987298 2.269383 46 1 0 3.094600 -0.066066 -1.404042 47 1 0 7.240178 -0.273793 1.292391 48 1 0 5.246050 0.648943 -2.401594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098849 3.609362 6.181580 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123689 4.800006 7 N 5.965152 4.731230 6.519576 2.783511 1.353620 8 N 7.173631 4.977760 6.380120 4.795124 2.186329 9 N 9.344852 12.814173 15.787046 9.536455 11.060716 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690263 2.947928 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907565 4.078742 6.383879 2.817896 5.030544 15 C 1.746420 4.122559 7.830926 3.028294 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468008 17 C 6.263106 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231385 9.970691 4.402061 5.658826 19 C 6.523385 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649511 21 C 5.974328 3.823180 6.096921 4.213010 1.339807 22 C 1.715954 5.987194 10.143481 5.145489 5.886045 23 C 7.484980 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611447 11.132780 5.194478 6.606787 25 C 7.101057 5.371560 6.595981 4.028465 2.091107 26 C 4.702330 8.697071 12.431398 6.561037 7.739792 27 C 4.972724 8.035807 11.077408 4.907426 6.668958 28 C 6.075434 9.970158 13.536623 7.480938 8.751595 29 C 6.288948 9.396975 12.299245 6.075923 7.816944 30 C 6.760021 10.287467 13.479585 7.274948 8.788630 31 C 8.189623 11.681918 14.744557 8.502933 10.026635 32 H 2.768343 2.316961 6.059563 3.303623 4.109161 33 H 3.302332 3.874602 7.430176 2.594446 2.073587 34 H 3.426748 2.292639 6.335064 3.354312 2.059989 35 H 4.375190 4.935868 6.942029 2.530220 5.197005 36 H 4.777782 3.898593 5.454464 3.106199 5.180179 37 H 3.805483 4.584558 7.067699 3.846044 5.941345 38 H 5.231087 4.596653 6.384621 0.976351 2.453996 39 H 6.480288 4.487371 4.492150 2.334600 3.854114 40 H 6.918754 2.572204 2.608139 5.835071 5.204721 41 H 8.358691 5.187642 2.592095 4.761304 5.444791 42 H 5.873646 3.460024 6.132824 4.887690 2.128966 43 H 2.451548 6.799485 11.102269 6.189616 6.712683 44 H 8.037841 6.371215 7.086717 4.624115 3.132391 45 H 4.431611 8.669620 12.663311 7.057686 7.992783 46 H 4.903115 7.418958 10.158655 3.976434 6.005711 47 H 6.773650 10.826316 14.527367 8.519940 9.660895 48 H 7.111389 9.874375 12.421812 6.227050 8.113329 6 7 8 9 10 6 N 0.000000 7 N 5.093206 0.000000 8 N 6.947719 2.248898 0.000000 9 N 7.609872 10.680540 12.642848 0.000000 10 C 3.224682 2.979996 4.502934 10.372236 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568220 2.435994 3.608314 10.405349 1.545851 13 C 4.668199 3.413898 4.411655 11.817381 1.534907 14 C 3.027311 5.387649 7.030864 10.102391 2.553246 15 C 1.294894 4.904326 6.495950 8.865637 2.559134 16 C 5.508113 4.296589 4.685446 12.907888 2.568488 17 C 5.502005 3.690969 4.730446 12.220632 2.550360 18 C 1.380567 6.006299 7.749458 6.860023 4.441388 19 C 6.838259 5.214128 5.233325 14.207316 3.858552 20 C 6.834372 4.712668 5.270105 13.576145 3.841790 21 C 6.039718 2.196551 1.321868 12.233202 3.608802 22 C 2.310578 6.499944 7.949286 7.762346 4.818611 23 C 7.385860 5.360439 5.483236 14.486435 4.323989 24 C 2.459530 6.715398 8.589051 5.385711 5.549940 25 C 6.396148 1.319570 1.353749 11.705348 4.131713 26 C 3.743326 7.901451 9.662834 4.826437 6.836968 27 C 2.835622 6.502051 8.556966 4.827242 5.604628 28 C 4.877913 8.754133 10.581051 3.505928 7.933827 29 C 4.218916 7.509822 9.577887 3.506099 6.895693 30 C 5.071038 8.581731 10.544818 2.591169 7.962256 31 C 6.470540 9.713642 11.681213 1.157571 9.283556 32 H 3.325163 4.971258 6.098606 10.933564 2.140047 33 H 2.951517 2.743603 4.155591 9.429169 2.160037 34 H 4.047365 3.307180 3.916462 11.085986 2.190177 35 H 2.800505 5.296371 7.178655 9.321617 2.831436 36 H 4.063912 5.512392 6.991787 11.066413 2.771018 37 H 3.260299 6.391627 7.987812 10.147534 3.500365 38 H 3.788408 1.936381 4.070614 9.705263 1.941835 39 H 5.285138 3.541961 4.966324 11.529384 2.717360 40 H 7.564619 6.049099 5.785937 15.040507 4.718576 41 H 7.581924 5.288358 5.856425 13.996080 4.713669 42 H 6.386358 3.225862 2.150125 12.831869 4.018104 43 H 3.353033 7.361700 8.692832 7.728326 5.838063 44 H 7.104413 2.100426 2.150102 11.873686 4.966247 45 H 4.102475 8.320201 9.925654 5.627656 7.129283 46 H 2.456163 5.747411 7.888965 5.644797 4.820549 47 H 5.842588 9.707853 11.458220 3.488538 8.913236 48 H 4.847531 7.635388 9.765448 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482313 17 C 3.573396 3.637196 1.393821 3.638620 4.925896 18 C 3.677313 4.447538 5.913081 4.281669 2.220235 19 C 4.428747 4.394622 2.447022 4.838489 5.817750 20 C 4.743183 4.798096 2.435651 4.690819 6.173752 21 C 4.908804 2.534343 3.634427 6.131020 5.437112 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180200 6.522414 24 C 4.944727 5.565183 7.049315 5.337738 3.586703 25 C 5.647762 3.482865 4.230567 6.577860 6.158294 26 C 6.169478 6.707340 8.342669 6.602222 4.727624 27 C 5.224437 5.801312 7.058302 5.391872 4.123073 28 C 7.360380 7.830114 9.444388 7.679141 5.974444 29 C 6.585159 7.066703 8.326639 6.662305 5.506886 30 C 7.541999 7.989983 9.440533 7.708101 6.303167 31 C 8.921024 9.314681 10.743309 9.019281 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829347 4.234780 3.124232 35 H 2.166123 4.184943 3.545955 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732426 3.781752 3.762086 39 H 3.769771 3.874666 2.128794 3.657339 4.961789 40 H 5.135175 5.076602 3.422168 5.610734 6.452106 41 H 5.629616 5.706793 3.420859 5.400958 7.035449 42 H 5.100019 2.872167 3.948742 6.410290 5.617547 43 H 4.949695 5.471046 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026138 7.293368 6.997886 45 H 6.352800 6.890005 8.610551 6.900618 4.854692 46 H 4.573725 5.193807 6.211204 4.641295 3.716934 47 H 8.298170 8.735679 10.428525 8.649606 6.869484 48 H 7.048105 7.490965 8.572899 6.996061 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828710 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770540 4.311577 6.817374 4.527912 4.993316 22 C 6.655311 7.304537 1.365202 8.002888 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911160 7.809537 1.474491 9.261412 9.175915 25 C 4.891859 4.334078 7.260532 5.559529 5.060133 26 C 9.121514 9.165385 2.508653 10.484640 10.527536 27 C 8.106980 7.588388 2.483274 9.410391 8.960097 28 C 10.315354 10.158976 3.777489 11.672003 11.535151 29 C 9.426488 8.755979 3.761400 10.713394 10.118208 30 C 10.455552 9.979251 4.268880 11.779443 11.353153 31 C 11.805009 11.200674 5.702461 13.114968 12.565614 32 H 2.729752 3.852394 4.308329 3.955251 4.813364 33 H 4.129991 4.489636 3.627313 5.458383 5.741183 34 H 2.885647 4.120916 4.780942 4.156786 5.109400 35 H 4.551908 3.852930 4.097885 5.573260 5.002616 36 H 3.361481 3.016062 5.347727 4.144478 3.856217 37 H 4.532274 4.639142 4.297097 5.493850 5.581735 38 H 4.018287 2.897633 4.945043 5.073152 4.216856 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711089 4.810491 7.082711 4.396818 5.373122 43 H 7.574991 8.343802 2.209195 8.910947 9.590541 44 H 5.775755 4.881630 7.971032 6.339220 5.513374 45 H 9.244665 9.555651 2.738130 10.608527 10.890625 46 H 7.344168 6.628519 2.670667 8.604228 7.990010 47 H 11.246486 11.188683 4.651205 12.611123 12.563068 48 H 9.763956 8.836357 4.628265 10.997768 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064783 8.843785 0.000000 24 C 7.802329 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607196 7.944969 0.000000 26 C 8.860793 3.022856 11.099304 1.399540 9.080866 27 C 7.936833 3.768114 9.760560 1.398756 7.720699 28 C 9.888780 4.404176 12.203764 2.419884 9.895970 29 C 9.067247 4.948842 10.994797 2.420110 8.659464 30 C 9.985059 5.207664 12.159768 2.794542 9.706883 31 C 11.210652 6.617582 13.435053 4.228140 10.781488 32 H 4.949338 4.215001 4.827117 5.691298 6.038672 33 H 3.193498 3.840118 6.118094 4.646352 3.874324 34 H 2.645575 4.612645 5.095265 6.041790 4.138875 35 H 6.409982 4.863147 5.732617 4.903161 6.530399 36 H 6.161577 5.777406 4.325819 6.400533 6.584979 37 H 7.010151 4.625231 5.933980 5.362607 7.595333 38 H 3.695426 5.686336 5.117750 5.629176 3.157136 39 H 4.696121 7.296691 3.367186 7.442485 4.277548 40 H 5.036501 8.496847 2.160049 9.970518 6.306262 41 H 5.777095 9.441132 2.140363 9.854991 5.525633 42 H 1.080579 6.939703 5.170018 8.183484 3.150172 43 H 7.619119 1.079313 9.814891 2.940431 8.493802 44 H 3.135821 8.508934 6.193683 8.515232 1.080719 45 H 9.031134 2.725889 11.340420 2.160181 9.479198 46 H 7.315883 4.032309 8.856797 2.142823 6.987133 47 H 10.751059 5.063623 13.193133 3.402070 10.820726 48 H 9.376455 5.889393 11.147964 3.402579 8.736913 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737199 4.932150 6.831395 6.168605 7.019984 34 H 7.075889 6.484023 8.289691 7.789240 8.607708 35 H 6.228320 4.705067 7.171094 5.889987 7.028775 36 H 7.682941 6.378099 8.743796 7.617249 8.718041 37 H 6.505430 5.570981 7.606669 6.820911 7.747048 38 H 6.959862 5.265375 7.809269 6.338714 7.541549 39 H 8.828303 7.042242 9.714181 8.117322 9.400675 40 H 11.134247 10.228523 12.370569 11.558878 12.568291 41 H 11.231735 9.510606 12.167557 10.591833 11.879294 42 H 9.171233 8.481543 10.279451 9.667361 10.508104 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651418 8.140524 10.355425 8.957803 10.039853 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339468 3.261686 0.000000 34 H 9.971794 2.607925 1.776995 0.000000 35 H 8.275529 3.056800 4.260241 4.741855 0.000000 36 H 10.002446 2.497681 4.720026 4.531786 1.773557 37 H 9.062109 2.474145 4.856486 4.875069 1.772128 38 H 8.709876 4.038313 2.607910 3.470406 3.481984 39 H 10.552861 4.316416 4.532600 4.583821 3.554032 40 H 13.930731 4.477544 6.132900 4.634449 6.440766 41 H 13.029243 5.793654 6.596469 6.109990 5.567814 42 H 11.780041 4.913398 3.572571 2.544424 6.844847 43 H 6.622370 5.148460 4.681880 5.396941 5.917524 44 H 11.016984 6.969709 4.771450 5.191000 7.127660 45 H 4.579729 6.834847 5.941195 7.096629 6.686532 46 H 4.594104 5.578120 4.441514 5.976136 3.856670 47 H 2.673828 8.949029 7.719924 9.129471 8.186919 48 H 2.673286 8.049716 6.655128 8.309840 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172094 4.713898 2.411613 0.000000 40 H 4.945646 6.135929 6.050700 4.946158 0.000000 41 H 4.526599 6.290905 4.766487 2.496798 4.293170 42 H 6.431106 7.187110 4.525690 5.368891 4.686309 43 H 6.811408 5.584016 6.681911 8.357014 9.336760 44 H 7.267921 8.342358 3.680391 4.659990 7.120908 45 H 7.986537 6.708173 7.486725 9.330534 11.168735 46 H 5.554956 4.968871 4.350236 6.025478 9.475619 47 H 9.725715 8.515273 8.840227 10.770713 13.271304 48 H 7.866936 7.239282 6.419511 8.091027 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245818 0.000000 43 H 10.485729 7.604728 0.000000 44 H 5.789351 4.165970 9.320105 0.000000 45 H 11.665530 9.218074 2.251062 10.132389 0.000000 46 H 8.494192 7.927800 4.779870 7.380590 4.288990 47 H 13.217113 11.093160 4.694036 11.288011 2.451716 48 H 10.537391 10.067870 6.327537 8.914857 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716809360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000706 -0.000003516 -0.000002541 2 9 0.000000496 -0.000002529 -0.000000501 3 9 -0.000000337 0.000001676 0.000000485 4 8 -0.000000368 0.000001669 0.000000691 5 7 0.000000133 -0.000001107 0.000003468 6 7 0.000000280 -0.000000256 -0.000001706 7 7 -0.000000249 0.000000526 0.000004388 8 7 0.000000089 -0.000001031 0.000006123 9 7 -0.000000459 0.000002523 -0.000000838 10 6 0.000000013 0.000000122 0.000000262 11 6 0.000000132 -0.000000388 -0.000001788 12 6 0.000000237 -0.000001398 0.000001588 13 6 -0.000000081 0.000000551 0.000000257 14 6 -0.000000151 0.000001197 -0.000003173 15 6 0.000000120 -0.000001301 -0.000001800 16 6 0.000000103 -0.000000843 0.000000098 17 6 -0.000000487 0.000002308 0.000000665 18 6 0.000000381 -0.000001412 -0.000001956 19 6 0.000000089 -0.000000456 -0.000000028 20 6 -0.000000621 0.000002679 0.000000806 21 6 0.000000348 -0.000002086 0.000004652 22 6 0.000000708 -0.000003180 -0.000002418 23 6 -0.000000193 0.000001329 0.000000383 24 6 0.000000120 -0.000000594 -0.000001711 25 6 -0.000000215 0.000000366 0.000006037 26 6 0.000000268 -0.000001601 -0.000002168 27 6 -0.000000234 0.000001212 -0.000000986 28 6 0.000000202 -0.000000832 -0.000001813 29 6 -0.000000419 0.000002051 -0.000000886 30 6 -0.000000178 0.000001030 -0.000001266 31 6 -0.000000291 0.000001858 -0.000001040 32 1 0.000000346 -0.000001485 -0.000002240 33 1 0.000000285 -0.000001631 0.000001651 34 1 0.000000497 -0.000002776 0.000001180 35 1 -0.000000379 0.000002313 -0.000002770 36 1 -0.000000275 0.000001790 -0.000003119 37 1 -0.000000051 0.000000790 -0.000004579 38 1 -0.000000385 0.000001831 0.000002092 39 1 -0.000000652 0.000003373 0.000000966 40 1 0.000000308 -0.000001553 -0.000000281 41 1 -0.000000811 0.000004079 0.000001094 42 1 0.000000507 -0.000003317 0.000004275 43 1 0.000000896 -0.000004323 -0.000002607 44 1 -0.000000443 0.000001446 0.000007056 45 1 0.000000651 -0.000003007 -0.000002605 46 1 -0.000000361 0.000002022 -0.000000801 47 1 0.000000374 -0.000001587 -0.000002200 48 1 -0.000000649 0.000003468 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007056 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000031 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -5.46D-11 DEPred=-5.81D-11 R= 9.39D-01 Trust test= 9.39D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.68794812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78454 0.21546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62613 R31 2.04561 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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.647295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737063 2.564737 2 9 0 -3.544778 -1.107361 1.738458 3 9 0 -7.011340 -1.099632 -1.401422 4 8 0 -0.866042 0.263489 -1.274688 5 7 0 -2.120264 2.042331 0.700333 6 7 0 1.542525 -1.025596 0.240071 7 7 0 -1.828657 2.733628 -0.426326 8 7 0 -3.467597 3.764078 0.718047 9 7 0 8.636034 0.981146 -1.648121 10 6 0 -1.556167 -0.220556 -0.145399 11 6 0 -0.890703 -1.571305 0.260468 12 6 0 -1.423961 0.804106 1.004489 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808301 -2.532557 -0.929246 15 6 0 0.475832 -1.395609 0.874110 16 6 0 -3.959173 -0.888792 0.467916 17 6 0 -3.520966 -0.258241 -1.770971 18 6 0 2.648813 -0.981800 1.064799 19 6 0 -5.295036 -1.111722 0.193884 20 6 0 -4.854970 -0.468481 -2.098802 21 6 0 -3.099379 2.671305 1.364265 22 6 0 2.405623 -1.334663 2.360994 23 6 0 -5.718573 -0.891585 -1.105077 24 6 0 3.945439 -0.568350 0.497399 25 6 0 -2.664439 3.753307 -0.371658 26 6 0 5.125022 -0.624074 1.248524 27 6 0 4.006332 -0.107661 -0.821910 28 6 0 6.332202 -0.226200 0.702666 29 6 0 5.208917 0.291843 -1.378933 30 6 0 6.379049 0.234984 -0.616899 31 6 0 7.627761 0.647632 -1.187551 32 1 0 -1.534387 -2.011843 1.025335 33 1 0 -0.367359 1.031243 1.152866 34 1 0 -1.840870 0.414382 1.931298 35 1 0 -0.152131 -2.126612 -1.698674 36 1 0 -1.796700 -2.698736 -1.361668 37 1 0 -0.410323 -3.496110 -0.604028 38 1 0 -1.061906 1.216698 -1.354005 39 1 0 -2.822822 0.065048 -2.532460 40 1 0 -5.975418 -1.444169 0.967238 41 1 0 -5.224025 -0.310140 -3.104702 42 1 0 -3.501634 2.306753 2.298579 43 1 0 3.091893 -1.375264 3.193040 44 1 0 -2.689587 4.510786 -1.142078 45 1 0 5.107738 -0.987316 2.269377 46 1 0 3.094596 -0.066048 -1.404035 47 1 0 7.240180 -0.273807 1.292386 48 1 0 5.246045 0.648963 -2.401587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621149 4.258392 6.295939 0.000000 5 N 5.098851 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304008 8.710258 3.123689 4.800004 7 N 5.965153 4.731232 6.519578 2.783510 1.353620 8 N 7.173633 4.977763 6.380121 4.795123 2.186329 9 N 9.344852 12.814170 15.787046 9.536453 11.060710 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842351 12 C 3.690265 2.947928 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913773 14 C 3.907564 4.078742 6.383880 2.817896 5.030543 15 C 1.746420 4.122558 7.830926 3.028295 4.311536 16 C 5.224232 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231383 9.970691 4.402062 5.658824 19 C 6.523385 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649511 21 C 5.974330 3.823182 6.096920 4.213009 1.339807 22 C 1.715954 5.987193 10.143481 5.145490 5.886045 23 C 7.484980 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611446 11.132780 5.194478 6.606783 25 C 7.101058 5.371562 6.595982 4.028464 2.091107 26 C 4.702330 8.697070 12.431398 6.561038 7.739793 27 C 4.972724 8.035804 11.077407 4.907422 6.668948 28 C 6.075434 9.970157 13.536624 7.480938 8.751595 29 C 6.288948 9.396971 12.299244 6.075920 7.816934 30 C 6.760021 10.287465 13.479585 7.274947 8.788625 31 C 8.189623 11.681916 14.744557 8.502932 10.026629 32 H 2.768343 2.316960 6.059562 3.303623 4.109161 33 H 3.302333 3.874602 7.430176 2.594446 2.073587 34 H 3.426750 2.292638 6.335063 3.354312 2.059989 35 H 4.375189 4.935868 6.942031 2.530220 5.197005 36 H 4.777781 3.898593 5.454465 3.106198 5.180179 37 H 3.805482 4.584557 7.067699 3.846044 5.941345 38 H 5.231088 4.596654 6.384622 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854113 40 H 6.918753 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761304 5.444790 42 H 5.873649 3.460026 6.132822 4.887690 2.128966 43 H 2.451548 6.799484 11.102269 6.189617 6.712683 44 H 8.037842 6.371218 7.086720 4.624114 3.132391 45 H 4.431610 8.669620 12.663311 7.057688 7.992789 46 H 4.903115 7.418954 10.158654 3.976428 6.005696 47 H 6.773650 10.826315 14.527368 8.519941 9.660897 48 H 7.111388 9.874371 12.421812 6.227046 8.113315 6 7 8 9 10 6 N 0.000000 7 N 5.093203 0.000000 8 N 6.947716 2.248898 0.000000 9 N 7.609872 10.680531 12.642839 0.000000 10 C 3.224681 2.979996 4.502934 10.372234 0.000000 11 C 2.493755 4.459136 5.942733 10.045718 1.559517 12 C 3.568218 2.435994 3.608314 10.405344 1.545851 13 C 4.668198 3.413899 4.411655 11.817380 1.534907 14 C 3.027311 5.387648 7.030864 10.102393 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508113 4.296591 4.685447 12.907886 2.568488 17 C 5.502006 3.690970 4.730445 12.220631 2.550361 18 C 1.380567 6.006296 7.749456 6.860023 4.441388 19 C 6.838259 5.214130 5.233326 14.207315 3.858552 20 C 6.834372 4.712668 5.270104 13.576146 3.841790 21 C 6.039715 2.196551 1.321868 12.233194 3.608802 22 C 2.310578 6.499944 7.949286 7.762345 4.818611 23 C 7.385860 5.360440 5.483236 14.486434 4.323990 24 C 2.459530 6.715394 8.589047 5.385711 5.549939 25 C 6.396145 1.319570 1.353749 11.705338 4.131712 26 C 3.743325 7.901452 9.662835 4.826437 6.836969 27 C 2.835623 6.502039 8.556953 4.827242 5.604625 28 C 4.877912 8.754132 10.581050 3.505928 7.933827 29 C 4.218916 7.509809 9.577873 3.506099 6.895689 30 C 5.071038 8.581724 10.544811 2.591169 7.962254 31 C 6.470541 9.713635 11.681204 1.157571 9.283554 32 H 3.325163 4.971258 6.098606 10.933564 2.140047 33 H 2.951514 2.743603 4.155591 9.429164 2.160037 34 H 4.047364 3.307180 3.916463 11.085982 2.190176 35 H 2.800505 5.296370 7.178655 9.321618 2.831436 36 H 4.063913 5.512392 6.991787 11.066415 2.771018 37 H 3.260301 6.391626 7.987812 10.147538 3.500365 38 H 3.788406 1.936381 4.070613 9.705258 1.941835 39 H 5.285139 3.541960 4.966322 11.529384 2.717360 40 H 7.564618 6.049102 5.785940 15.040505 4.718577 41 H 7.581925 5.288359 5.856424 13.996081 4.713669 42 H 6.386356 3.225862 2.150125 12.831862 4.018104 43 H 3.353033 7.361699 8.692833 7.728325 5.838063 44 H 7.104409 2.100426 2.150102 11.873674 4.966247 45 H 4.102474 8.320206 9.925661 5.627656 7.129285 46 H 2.456164 5.747392 7.888946 5.644797 4.820543 47 H 5.842587 9.707855 11.458223 3.488539 8.913237 48 H 4.847532 7.635371 9.765429 3.488565 7.219179 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482312 17 C 3.573397 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447536 5.913081 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838490 5.817750 20 C 4.743183 4.798095 2.435651 4.690821 6.173753 21 C 4.908804 2.534343 3.634427 6.131020 5.437111 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180201 6.522414 24 C 4.944727 5.565180 7.049314 5.337739 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169477 6.707341 8.342670 6.602220 4.727623 27 C 5.224438 5.801305 7.058300 5.391876 4.123073 28 C 7.360380 7.830114 9.444388 7.679140 5.974443 29 C 6.585159 7.066696 8.326637 6.662309 5.506886 30 C 7.541999 7.989979 9.440532 7.708102 6.303167 31 C 8.921024 9.314677 10.743308 9.019283 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184943 3.545956 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421531 2.732427 3.781752 3.762085 39 H 3.769772 3.874665 2.128794 3.657341 4.961790 40 H 5.135175 5.076602 3.422168 5.610735 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100019 2.872167 3.948741 6.410290 5.617547 43 H 4.949695 5.471046 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352799 6.890009 8.610552 6.900614 4.854691 46 H 4.573726 5.193795 6.211201 4.641302 3.716934 47 H 8.298169 8.735681 10.428526 8.649603 6.869483 48 H 7.048106 7.490954 8.572895 6.996067 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770541 4.311575 6.817372 4.527913 4.993315 22 C 6.655311 7.304538 1.365201 8.002887 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809537 1.474491 9.261411 9.175916 25 C 4.891861 4.334078 7.260529 5.559531 5.060133 26 C 9.121514 9.165386 2.508652 10.484640 10.527537 27 C 8.106978 7.588387 2.483274 9.410389 8.960096 28 C 10.315354 10.158977 3.777489 11.672003 11.535152 29 C 9.426485 8.755978 3.761400 10.713392 10.118208 30 C 10.455550 9.979251 4.268880 11.779442 11.353153 31 C 11.805008 11.200674 5.702461 13.114967 12.565614 32 H 2.729752 3.852394 4.308329 3.955251 4.813364 33 H 4.129990 4.489636 3.627311 5.458383 5.741183 34 H 2.885646 4.120915 4.780941 4.156785 5.109399 35 H 4.551909 3.852932 4.097885 5.573261 5.002618 36 H 3.361482 3.016063 5.347727 4.144479 3.856218 37 H 4.532274 4.639143 4.297098 5.493850 5.581736 38 H 4.018288 2.897634 4.945042 5.073154 4.216857 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711089 4.810489 7.082711 4.396817 5.373119 43 H 7.574990 8.343803 2.209195 8.910946 9.590541 44 H 5.775757 4.881630 7.971029 6.339223 5.513375 45 H 9.244666 9.555653 2.738130 10.608527 10.890626 46 H 7.344165 6.628517 2.670667 8.604225 7.990009 47 H 11.246486 11.188685 4.651205 12.611124 12.563069 48 H 9.763953 8.836355 4.628265 10.997766 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064782 8.843785 0.000000 24 C 7.802326 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607198 7.944965 0.000000 26 C 8.860795 3.022856 11.099305 1.399540 9.080867 27 C 7.936822 3.768114 9.760559 1.398756 7.720685 28 C 9.888780 4.404175 12.203764 2.419884 9.895968 29 C 9.067236 4.948842 10.994796 2.420110 8.659450 30 C 9.985053 5.207663 12.159768 2.794542 9.706874 31 C 11.210645 6.617582 13.435053 4.228140 10.781479 32 H 4.949339 4.215001 4.827116 5.691298 6.038672 33 H 3.193498 3.840118 6.118094 4.646349 3.874324 34 H 2.645576 4.612646 5.095263 6.041788 4.138875 35 H 6.409982 4.863146 5.732619 4.903161 6.530398 36 H 6.161577 5.777406 4.325821 6.400533 6.584979 37 H 7.010151 4.625231 5.933980 5.362609 7.595333 38 H 3.695425 5.686336 5.117751 5.629174 3.157135 39 H 4.696118 7.296692 3.367186 7.442486 4.277547 40 H 5.036503 8.496846 2.160049 9.970517 6.306265 41 H 5.777093 9.441133 2.140363 9.854992 5.525632 42 H 1.080579 6.939704 5.170016 8.183482 3.150172 43 H 7.619120 1.079313 9.814890 2.940430 8.493801 44 H 3.135821 8.508933 6.193685 8.515226 1.080719 45 H 9.031141 2.725889 11.340420 2.160181 9.479204 46 H 7.315867 4.032308 8.856796 2.142823 6.987113 47 H 10.751062 5.063623 13.193133 3.402070 10.820728 48 H 9.376439 5.889393 11.147963 3.402579 8.736893 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737200 4.932141 6.831394 6.168596 7.019980 34 H 7.075891 6.484016 8.289692 7.789233 8.607704 35 H 6.228318 4.705072 7.171093 5.889991 7.028776 36 H 7.682939 6.378103 8.743795 7.617252 8.718043 37 H 6.505428 5.570988 7.606668 6.820918 7.747051 38 H 6.959862 5.265367 7.809269 6.338707 7.541545 39 H 8.828305 7.042241 9.714182 8.117321 9.400675 40 H 11.134247 10.228521 12.370568 11.558876 12.568290 41 H 11.231736 9.510606 12.167558 10.591834 11.879295 42 H 9.171235 8.481533 10.279451 9.667351 10.508099 43 H 2.911879 4.308461 4.245221 5.306974 5.283363 44 H 9.651418 8.140509 10.355423 8.957787 10.039844 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339464 3.261686 0.000000 34 H 9.971791 2.607925 1.776995 0.000000 35 H 8.275530 3.056800 4.260241 4.741855 0.000000 36 H 10.002448 2.497681 4.720025 4.531786 1.773557 37 H 9.062113 2.474144 4.856485 4.875069 1.772128 38 H 8.709872 4.038313 2.607910 3.470405 3.481983 39 H 10.552861 4.316416 4.532600 4.583820 3.554035 40 H 13.930730 4.477543 6.132899 4.634448 6.440767 41 H 13.029244 5.793654 6.596469 6.109989 5.567817 42 H 11.780035 4.913399 3.572572 2.544425 6.844847 43 H 6.622370 5.148460 4.681880 5.396942 5.917523 44 H 11.016974 6.969710 4.771450 5.191000 7.127659 45 H 4.579729 6.834846 5.941200 7.096634 6.686527 46 H 4.594104 5.578121 4.441500 5.976126 3.856678 47 H 2.673828 8.949028 7.719927 9.129474 8.186916 48 H 2.673286 8.049716 6.655116 8.309831 6.110500 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172095 4.713900 2.411614 0.000000 40 H 4.945647 6.135929 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431107 7.187111 4.525689 5.368889 4.686309 43 H 6.811408 5.584016 6.681911 8.357015 9.336759 44 H 7.267921 8.342357 3.680390 4.659989 7.120912 45 H 7.986533 6.708167 7.486727 9.330536 11.168735 46 H 5.554963 4.968882 4.350224 6.025476 9.475616 47 H 9.725712 8.515270 8.840228 10.770714 13.271304 48 H 7.866942 7.239292 6.419501 8.091026 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245815 0.000000 43 H 10.485730 7.604729 0.000000 44 H 5.789352 4.165970 9.320104 0.000000 45 H 11.665531 9.218082 2.251064 10.132395 0.000000 46 H 8.494192 7.927786 4.779869 7.380569 4.288990 47 H 13.217114 11.093164 4.694036 11.288012 2.451717 48 H 10.537391 10.067856 6.327536 8.914835 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717853869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 862. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1674 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 862. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000721 -0.000003531 -0.000002516 2 9 0.000000486 -0.000002526 -0.000000517 3 9 -0.000000325 0.000001667 0.000000479 4 8 -0.000000379 0.000001670 0.000000704 5 7 0.000000221 -0.000001032 0.000003336 6 7 0.000000293 -0.000000317 -0.000001728 7 7 -0.000000292 0.000000526 0.000004505 8 7 0.000000014 -0.000000972 0.000006139 9 7 -0.000000489 0.000002484 -0.000000826 10 6 0.000000024 0.000000131 0.000000272 11 6 0.000000156 -0.000000423 -0.000001814 12 6 0.000000203 -0.000001365 0.000001614 13 6 -0.000000042 0.000000558 0.000000264 14 6 -0.000000158 0.000001207 -0.000003154 15 6 0.000000061 -0.000001251 -0.000001799 16 6 0.000000110 -0.000000860 0.000000138 17 6 -0.000000505 0.000002314 0.000000640 18 6 0.000000483 -0.000001362 -0.000001907 19 6 0.000000066 -0.000000461 -0.000000069 20 6 -0.000000622 0.000002674 0.000000819 21 6 0.000000343 -0.000002142 0.000004675 22 6 0.000000693 -0.000003156 -0.000002483 23 6 -0.000000183 0.000001331 0.000000403 24 6 0.000000091 -0.000000598 -0.000001712 25 6 -0.000000139 0.000000284 0.000005988 26 6 0.000000171 -0.000001529 -0.000002170 27 6 -0.000000229 0.000001113 -0.000000925 28 6 0.000000196 -0.000000799 -0.000001703 29 6 -0.000000505 0.000001981 -0.000000979 30 6 -0.000000199 0.000001004 -0.000001241 31 6 -0.000000149 0.000001926 -0.000001106 32 1 0.000000339 -0.000001488 -0.000002246 33 1 0.000000271 -0.000001632 0.000001642 34 1 0.000000506 -0.000002773 0.000001182 35 1 -0.000000377 0.000002315 -0.000002777 36 1 -0.000000283 0.000001787 -0.000003121 37 1 -0.000000045 0.000000789 -0.000004583 38 1 -0.000000400 0.000001828 0.000002087 39 1 -0.000000652 0.000003379 0.000000960 40 1 0.000000314 -0.000001557 -0.000000279 41 1 -0.000000801 0.000004080 0.000001097 42 1 0.000000504 -0.000003322 0.000004284 43 1 0.000000885 -0.000004330 -0.000002602 44 1 -0.000000455 0.000001459 0.000007062 45 1 0.000000656 -0.000002933 -0.000002591 46 1 -0.000000336 0.000001972 -0.000000829 47 1 0.000000380 -0.000001524 -0.000002184 48 1 -0.000000621 0.000003406 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007062 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000078 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 2.00D-11 DEPred=-3.65D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.65389603D-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: 0.23939 0.76061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61581 0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 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-0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.123753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737057 2.564737 2 9 0 -3.544778 -1.107365 1.738456 3 9 0 -7.011339 -1.099636 -1.401425 4 8 0 -0.866043 0.263494 -1.274687 5 7 0 -2.120267 2.042331 0.700336 6 7 0 1.542526 -1.025594 0.240070 7 7 0 -1.828662 2.733630 -0.426322 8 7 0 -3.467602 3.764077 0.718053 9 7 0 8.636039 0.981135 -1.648124 10 6 0 -1.556168 -0.220554 -0.145398 11 6 0 -0.890702 -1.571303 0.260466 12 6 0 -1.423963 0.804107 1.004491 13 6 0 -3.034904 -0.459609 -0.480262 14 6 0 -0.808299 -2.532553 -0.929249 15 6 0 0.475833 -1.395607 0.874109 16 6 0 -3.959173 -0.888794 0.467915 17 6 0 -3.520966 -0.258239 -1.770971 18 6 0 2.648813 -0.981797 1.064799 19 6 0 -5.295035 -1.111725 0.193882 20 6 0 -4.854969 -0.468481 -2.098804 21 6 0 -3.099383 2.671304 1.364270 22 6 0 2.405622 -1.334658 2.360994 23 6 0 -5.718573 -0.891587 -1.105080 24 6 0 3.945440 -0.568350 0.497398 25 6 0 -2.664444 3.753308 -0.371652 26 6 0 5.125022 -0.624066 1.248527 27 6 0 4.006336 -0.107670 -0.821913 28 6 0 6.332202 -0.226196 0.702668 29 6 0 5.208922 0.291830 -1.378937 30 6 0 6.379052 0.234979 -0.616900 31 6 0 7.627765 0.647623 -1.187553 32 1 0 -1.534385 -2.011843 1.025333 33 1 0 -0.367361 1.031245 1.152869 34 1 0 -1.840873 0.414381 1.931300 35 1 0 -0.152130 -2.126606 -1.698676 36 1 0 -1.796698 -2.698733 -1.361670 37 1 0 -0.410320 -3.496106 -0.604032 38 1 0 -1.061909 1.216703 -1.354002 39 1 0 -2.822822 0.065052 -2.532460 40 1 0 -5.975418 -1.444174 0.967235 41 1 0 -5.224024 -0.310139 -3.104703 42 1 0 -3.501637 2.306751 2.298584 43 1 0 3.091892 -1.375258 3.193040 44 1 0 -2.689594 4.510787 -1.142072 45 1 0 5.107736 -0.987301 2.269382 46 1 0 3.094600 -0.066063 -1.404041 47 1 0 7.240179 -0.273797 1.292390 48 1 0 5.246051 0.648944 -2.401594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739293 4.677175 0.000000 4 O 4.621147 4.258392 6.295939 0.000000 5 N 5.098848 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123690 4.800007 7 N 5.965150 4.731232 6.519577 2.783510 1.353619 8 N 7.173630 4.977763 6.380122 4.795124 2.186329 9 N 9.344852 12.814174 15.787048 9.536457 11.060720 10 C 3.868212 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842351 12 C 3.690262 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907566 4.078741 6.383879 2.817896 5.030544 15 C 1.746420 4.122558 7.830925 3.028294 4.311537 16 C 5.224231 1.354168 3.585332 3.732543 3.468009 17 C 6.263105 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231384 9.970691 4.402062 5.658826 19 C 6.523384 2.334337 2.343256 4.864555 4.503745 20 C 7.400923 4.104795 2.352578 4.138416 4.649511 21 C 5.974327 3.823183 6.096922 4.213010 1.339807 22 C 1.715954 5.987193 10.143480 5.145489 5.886044 23 C 7.484979 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611447 11.132781 5.194479 6.606788 25 C 7.101055 5.371562 6.595983 4.028464 2.091107 26 C 4.702330 8.697070 12.431398 6.561038 7.739794 27 C 4.972724 8.035807 11.077409 4.907427 6.668959 28 C 6.075434 9.970158 13.536624 7.480940 8.751598 29 C 6.288948 9.396975 12.299246 6.075925 7.816946 30 C 6.760021 10.287468 13.479586 7.274950 8.788633 31 C 8.189623 11.681918 14.744559 8.502936 10.026638 32 H 2.768343 2.316960 6.059562 3.303623 4.109161 33 H 3.302330 3.874602 7.430176 2.594446 2.073587 34 H 3.426747 2.292639 6.335063 3.354312 2.059989 35 H 4.375191 4.935868 6.942030 2.530220 5.197005 36 H 4.777782 3.898592 5.454464 3.106199 5.180179 37 H 3.805484 4.584557 7.067699 3.846044 5.941345 38 H 5.231086 4.596654 6.384622 0.976351 2.453995 39 H 6.480288 4.487371 4.492150 2.334600 3.854113 40 H 6.918753 2.572204 2.608139 5.835071 5.204722 41 H 8.358690 5.187642 2.592095 4.761304 5.444790 42 H 5.873645 3.460027 6.132825 4.887691 2.128966 43 H 2.451548 6.799483 11.102268 6.189616 6.712682 44 H 8.037839 6.371218 7.086719 4.624114 3.132391 45 H 4.431610 8.669619 12.663311 7.057687 7.992785 46 H 4.903115 7.418958 10.158656 3.976435 6.005712 47 H 6.773649 10.826316 14.527368 8.519942 9.660898 48 H 7.111389 9.874376 12.421814 6.227052 8.113331 6 7 8 9 10 6 N 0.000000 7 N 5.093207 0.000000 8 N 6.947720 2.248898 0.000000 9 N 7.609872 10.680543 12.642851 0.000000 10 C 3.224683 2.979995 4.502934 10.372238 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568222 2.435994 3.608314 10.405352 1.545851 13 C 4.668199 3.413898 4.411656 11.817383 1.534907 14 C 3.027310 5.387648 7.030864 10.102390 2.553246 15 C 1.294894 4.904326 6.495950 8.865637 2.559135 16 C 5.508114 4.296590 4.685448 12.907889 2.568488 17 C 5.502006 3.690969 4.730446 12.220634 2.550361 18 C 1.380567 6.006299 7.749458 6.860023 4.441389 19 C 6.838260 5.214130 5.233328 14.207317 3.858552 20 C 6.834373 4.712668 5.270106 13.576148 3.841790 21 C 6.039719 2.196551 1.321868 12.233205 3.608802 22 C 2.310578 6.499943 7.949285 7.762346 4.818611 23 C 7.385861 5.360439 5.483238 14.486437 4.323989 24 C 2.459529 6.715399 8.589052 5.385711 5.549941 25 C 6.396148 1.319570 1.353749 11.705351 4.131712 26 C 3.743325 7.901453 9.662836 4.826437 6.836969 27 C 2.835622 6.502052 8.556967 4.827242 5.604629 28 C 4.877912 8.754136 10.581053 3.505928 7.933828 29 C 4.218916 7.509823 9.577888 3.506099 6.895694 30 C 5.071038 8.581734 10.544821 2.591169 7.962257 31 C 6.470540 9.713646 11.681216 1.157571 9.283558 32 H 3.325163 4.971258 6.098606 10.933564 2.140047 33 H 2.951518 2.743604 4.155591 9.429172 2.160037 34 H 4.047366 3.307180 3.916463 11.085989 2.190176 35 H 2.800504 5.296370 7.178655 9.321616 2.831436 36 H 4.063912 5.512391 6.991787 11.066412 2.771018 37 H 3.260298 6.391626 7.987813 10.147532 3.500365 38 H 3.788409 1.936380 4.070614 9.705266 1.941835 39 H 5.285140 3.541959 4.966323 11.529387 2.717360 40 H 7.564619 6.049101 5.785941 15.040508 4.718576 41 H 7.581925 5.288358 5.856425 13.996083 4.713669 42 H 6.386359 3.225862 2.150125 12.831872 4.018105 43 H 3.353033 7.361698 8.692831 7.728326 5.838063 44 H 7.104413 2.100426 2.150102 11.873689 4.966247 45 H 4.102475 8.320203 9.925656 5.627656 7.129284 46 H 2.456163 5.747410 7.888964 5.644797 4.820549 47 H 5.842587 9.707857 11.458224 3.488539 8.913237 48 H 4.847531 7.635390 9.765449 3.488565 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677314 4.447538 5.913082 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838489 5.817750 20 C 4.743183 4.798096 2.435651 4.690820 6.173753 21 C 4.908805 2.534343 3.634428 6.131021 5.437112 22 C 3.915862 4.591311 6.199820 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180200 6.522414 24 C 4.944727 5.565184 7.049315 5.337738 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158294 26 C 6.169477 6.707342 8.342670 6.602221 4.727623 27 C 5.224438 5.801314 7.058303 5.391872 4.123073 28 C 7.360380 7.830116 9.444389 7.679140 5.974444 29 C 6.585159 7.066705 8.326640 6.662304 5.506886 30 C 7.541999 7.989985 9.440535 7.708100 6.303167 31 C 8.921024 9.314683 10.743311 9.019280 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829346 4.234780 3.124233 35 H 2.166123 4.184943 3.545955 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732426 3.781752 3.762086 39 H 3.769772 3.874665 2.128794 3.657340 4.961790 40 H 5.135174 5.076603 3.422168 5.610734 6.452105 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100020 2.872167 3.948743 6.410291 5.617548 43 H 4.949695 5.471045 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352800 6.890007 8.610551 6.900617 4.854692 46 H 4.573726 5.193808 6.211205 4.641295 3.716934 47 H 8.298170 8.735681 10.428526 8.649604 6.869483 48 H 7.048105 7.490966 8.572900 6.996061 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828712 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770543 4.311577 6.817374 4.527915 4.993317 22 C 6.655310 7.304537 1.365201 8.002887 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911160 7.809538 1.474491 9.261412 9.175916 25 C 4.891861 4.334078 7.260532 5.559531 5.060134 26 C 9.121514 9.165386 2.508652 10.484640 10.527538 27 C 8.106981 7.588389 2.483274 9.410392 8.960098 28 C 10.315354 10.158978 3.777489 11.672004 11.535153 29 C 9.426489 8.755981 3.761400 10.713395 10.118210 30 C 10.455553 9.979253 4.268880 11.779444 11.353155 31 C 11.805010 11.200677 5.702461 13.114970 12.565616 32 H 2.729752 3.852394 4.308329 3.955251 4.813364 33 H 4.129990 4.489636 3.627313 5.458383 5.741183 34 H 2.885647 4.120915 4.780943 4.156785 5.109399 35 H 4.551908 3.852931 4.097885 5.573260 5.002617 36 H 3.361481 3.016063 5.347727 4.144478 3.856218 37 H 4.532273 4.639143 4.297097 5.493849 5.581735 38 H 4.018288 2.897634 4.945044 5.073153 4.216857 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711091 4.810492 7.082712 4.396820 5.373122 43 H 7.574990 8.343802 2.209195 8.910946 9.590540 44 H 5.775757 4.881630 7.971032 6.339223 5.513374 45 H 9.244665 9.555652 2.738130 10.608527 10.890626 46 H 7.344169 6.628521 2.670667 8.604229 7.990012 47 H 11.246487 11.188685 4.651205 12.611124 12.563070 48 H 9.763957 8.836359 4.628265 10.997770 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064784 8.843784 0.000000 24 C 7.802330 2.535992 9.801304 0.000000 25 C 2.091251 7.685072 5.607198 7.944970 0.000000 26 C 8.860795 3.022856 11.099305 1.399540 9.080868 27 C 7.936834 3.768114 9.760561 1.398756 7.720699 28 C 9.888782 4.404175 12.203764 2.419884 9.895972 29 C 9.067249 4.948842 10.994799 2.420110 8.659465 30 C 9.985061 5.207663 12.159769 2.794542 9.706885 31 C 11.210655 6.617582 13.435055 4.228140 10.781491 32 H 4.949339 4.215001 4.827116 5.691298 6.038672 33 H 3.193497 3.840117 6.118094 4.646354 3.874324 34 H 2.645576 4.612645 5.095263 6.041792 4.138875 35 H 6.409983 4.863147 5.732618 4.903161 6.530398 36 H 6.161577 5.777406 4.325820 6.400532 6.584979 37 H 7.010151 4.625231 5.933980 5.362606 7.595333 38 H 3.695426 5.686335 5.117750 5.629177 3.157135 39 H 4.696120 7.296692 3.367186 7.442487 4.277547 40 H 5.036504 8.496846 2.160049 9.970518 6.306265 41 H 5.777095 9.441133 2.140363 9.854993 5.525632 42 H 1.080579 6.939702 5.170019 8.183485 3.150172 43 H 7.619118 1.079313 9.814890 2.940430 8.493800 44 H 3.135821 8.508932 6.193685 8.515232 1.080719 45 H 9.031136 2.725889 11.340420 2.160181 9.479200 46 H 7.315883 4.032308 8.856799 2.142823 6.987132 47 H 10.751062 5.063623 13.193134 3.402070 10.820730 48 H 9.376456 5.889393 11.147966 3.402579 8.736914 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737201 4.932152 6.831397 6.168607 7.019987 34 H 7.075891 6.484024 8.289694 7.789242 8.607710 35 H 6.228319 4.705067 7.171093 5.889987 7.028774 36 H 7.682940 6.378099 8.743795 7.617248 8.718041 37 H 6.505428 5.570980 7.606667 6.820910 7.747047 38 H 6.959863 5.265376 7.809272 6.338716 7.541551 39 H 8.828305 7.042244 9.714183 8.117324 9.400678 40 H 11.134247 10.228524 12.370569 11.558879 12.568292 41 H 11.231737 9.510608 12.167559 10.591836 11.879297 42 H 9.171235 8.481544 10.279453 9.667363 10.508107 43 H 2.911879 4.308461 4.245221 5.306974 5.283364 44 H 9.651420 8.140524 10.355428 8.957804 10.039855 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339471 3.261685 0.000000 34 H 9.971797 2.607925 1.776995 0.000000 35 H 8.275528 3.056800 4.260241 4.741855 0.000000 36 H 10.002445 2.497681 4.720026 4.531786 1.773557 37 H 9.062108 2.474144 4.856486 4.875069 1.772128 38 H 8.709878 4.038313 2.607910 3.470405 3.481984 39 H 10.552864 4.316416 4.532600 4.583820 3.554034 40 H 13.930732 4.477543 6.132899 4.634448 6.440766 41 H 13.029246 5.793654 6.596469 6.109989 5.567816 42 H 11.780044 4.913400 3.572571 2.544425 6.844847 43 H 6.622370 5.148460 4.681879 5.396941 5.917524 44 H 11.016987 6.969710 4.771450 5.191000 7.127659 45 H 4.579729 6.834847 5.941197 7.096632 6.686531 46 H 4.594104 5.578120 4.441514 5.976137 3.856670 47 H 2.673828 8.949028 7.719927 9.129474 8.186917 48 H 2.673286 8.049716 6.655130 8.309841 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172095 4.713899 2.411614 0.000000 40 H 4.945646 6.135928 6.050701 4.946158 0.000000 41 H 4.526600 6.290906 4.766488 2.496798 4.293170 42 H 6.431108 7.187111 4.525690 5.368891 4.686312 43 H 6.811408 5.584017 6.681910 8.357015 9.336759 44 H 7.267921 8.342357 3.680390 4.659989 7.120911 45 H 7.986536 6.708171 7.486726 9.330536 11.168734 46 H 5.554957 4.968871 4.350236 6.025480 9.475620 47 H 9.725713 8.515270 8.840229 10.770715 13.271304 48 H 7.866936 7.239281 6.419513 8.091030 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245818 0.000000 43 H 10.485729 7.604727 0.000000 44 H 5.789351 4.165970 9.320103 0.000000 45 H 11.665531 9.218077 2.251063 10.132391 0.000000 46 H 8.494194 7.927801 4.779870 7.380589 4.288990 47 H 13.217115 11.093163 4.694036 11.288014 2.451716 48 H 10.537394 10.067871 6.327537 8.914858 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716140025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000760 -0.000003539 -0.000002510 2 9 0.000000495 -0.000002532 -0.000000460 3 9 -0.000000334 0.000001681 0.000000491 4 8 -0.000000382 0.000001671 0.000000720 5 7 0.000000066 -0.000001078 0.000003571 6 7 0.000000076 -0.000000305 -0.000001743 7 7 -0.000000130 0.000000495 0.000004309 8 7 0.000000096 -0.000001183 0.000006251 9 7 -0.000000410 0.000002554 -0.000000858 10 6 -0.000000004 0.000000136 0.000000225 11 6 0.000000123 -0.000000406 -0.000001797 12 6 0.000000265 -0.000001456 0.000001596 13 6 -0.000000132 0.000000538 0.000000245 14 6 -0.000000154 0.000001215 -0.000003172 15 6 0.000000312 -0.000001214 -0.000001885 16 6 0.000000129 -0.000000806 -0.000000050 17 6 -0.000000435 0.000002289 0.000000741 18 6 0.000000188 -0.000001424 -0.000001975 19 6 0.000000142 -0.000000457 0.000000054 20 6 -0.000000533 0.000002704 0.000000774 21 6 0.000000266 -0.000001977 0.000004627 22 6 0.000000677 -0.000003233 -0.000002261 23 6 -0.000000299 0.000001312 0.000000371 24 6 0.000000188 -0.000000585 -0.000001724 25 6 -0.000000263 0.000000428 0.000006027 26 6 0.000000446 -0.000001612 -0.000002089 27 6 -0.000000202 0.000001281 -0.000001159 28 6 0.000000207 -0.000000781 -0.000001983 29 6 -0.000000259 0.000002065 -0.000000798 30 6 -0.000000110 0.000001058 -0.000001304 31 6 -0.000000566 0.000001756 -0.000000914 32 1 0.000000349 -0.000001495 -0.000002239 33 1 0.000000277 -0.000001625 0.000001645 34 1 0.000000508 -0.000002747 0.000001167 35 1 -0.000000387 0.000002304 -0.000002755 36 1 -0.000000266 0.000001792 -0.000003114 37 1 -0.000000050 0.000000790 -0.000004579 38 1 -0.000000384 0.000001804 0.000002084 39 1 -0.000000668 0.000003362 0.000000975 40 1 0.000000294 -0.000001550 -0.000000279 41 1 -0.000000821 0.000004077 0.000001085 42 1 0.000000549 -0.000003299 0.000004196 43 1 0.000000903 -0.000004329 -0.000002594 44 1 -0.000000436 0.000001460 0.000007035 45 1 0.000000633 -0.000003011 -0.000002604 46 1 -0.000000390 0.000002011 -0.000000788 47 1 0.000000338 -0.000001591 -0.000002198 48 1 -0.000000673 0.000003452 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007035 RMS 0.000001922 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 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 9.55D-12 DEPred=-1.12D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.96858890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72285 0.27715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 -0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.258962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737064 2.564737 2 9 0 -3.544778 -1.107362 1.738458 3 9 0 -7.011341 -1.099630 -1.401421 4 8 0 -0.866042 0.263490 -1.274688 5 7 0 -2.120264 2.042330 0.700334 6 7 0 1.542525 -1.025596 0.240071 7 7 0 -1.828656 2.733628 -0.426324 8 7 0 -3.467598 3.764077 0.718048 9 7 0 8.636034 0.981146 -1.648121 10 6 0 -1.556167 -0.220556 -0.145398 11 6 0 -0.890703 -1.571305 0.260467 12 6 0 -1.423961 0.804106 1.004490 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808300 -2.532556 -0.929248 15 6 0 0.475832 -1.395610 0.874109 16 6 0 -3.959173 -0.888792 0.467917 17 6 0 -3.520966 -0.258240 -1.770971 18 6 0 2.648813 -0.981800 1.064799 19 6 0 -5.295036 -1.111721 0.193885 20 6 0 -4.854970 -0.468480 -2.098802 21 6 0 -3.099380 2.671304 1.364266 22 6 0 2.405623 -1.334664 2.360993 23 6 0 -5.718573 -0.891584 -1.105077 24 6 0 3.945439 -0.568351 0.497398 25 6 0 -2.664438 3.753307 -0.371656 26 6 0 5.125021 -0.624068 1.248526 27 6 0 4.006333 -0.107666 -0.821912 28 6 0 6.332201 -0.226195 0.702668 29 6 0 5.208918 0.291837 -1.378935 30 6 0 6.379049 0.234984 -0.616899 31 6 0 7.627761 0.647632 -1.187551 32 1 0 -1.534387 -2.011844 1.025334 33 1 0 -0.367358 1.031242 1.152867 34 1 0 -1.840870 0.414381 1.931299 35 1 0 -0.152131 -2.126611 -1.698675 36 1 0 -1.796699 -2.698735 -1.361669 37 1 0 -0.410323 -3.496110 -0.604030 38 1 0 -1.061906 1.216699 -1.354004 39 1 0 -2.822822 0.065049 -2.532459 40 1 0 -5.975419 -1.444168 0.967238 41 1 0 -5.224025 -0.310138 -3.104701 42 1 0 -3.501636 2.306751 2.298579 43 1 0 3.091893 -1.375266 3.193039 44 1 0 -2.689586 4.510787 -1.142076 45 1 0 5.107737 -0.987306 2.269380 46 1 0 3.094597 -0.066058 -1.404038 47 1 0 7.240178 -0.273797 1.292389 48 1 0 5.246046 0.648954 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621149 4.258392 6.295939 0.000000 5 N 5.098851 3.609363 6.181580 2.939057 0.000000 6 N 2.557018 5.304008 8.710258 3.123689 4.800004 7 N 5.965153 4.731233 6.519578 2.783511 1.353620 8 N 7.173634 4.977762 6.380119 4.795123 2.186329 9 N 9.344852 12.814171 15.787046 9.536453 11.060710 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392442 3.842351 12 C 3.690265 2.947928 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913773 14 C 3.907564 4.078742 6.383881 2.817895 5.030543 15 C 1.746420 4.122558 7.830926 3.028295 4.311536 16 C 5.224232 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231384 9.970691 4.402062 5.658824 19 C 6.523385 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649511 21 C 5.974331 3.823181 6.096918 4.213009 1.339807 22 C 1.715954 5.987193 10.143481 5.145490 5.886045 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611446 11.132780 5.194478 6.606783 25 C 7.101058 5.371562 6.595982 4.028464 2.091107 26 C 4.702330 8.697069 12.431398 6.561037 7.739790 27 C 4.972724 8.035805 11.077408 4.907424 6.668951 28 C 6.075434 9.970156 13.536623 7.480938 8.751592 29 C 6.288948 9.396972 12.299244 6.075921 7.816936 30 C 6.760021 10.287465 13.479585 7.274947 8.788625 31 C 8.189623 11.681916 14.744557 8.502932 10.026628 32 H 2.768343 2.316961 6.059563 3.303623 4.109161 33 H 3.302333 3.874602 7.430175 2.594447 2.073587 34 H 3.426750 2.292638 6.335063 3.354312 2.059989 35 H 4.375189 4.935869 6.942032 2.530220 5.197005 36 H 4.777781 3.898594 5.454466 3.106198 5.180179 37 H 3.805482 4.584558 7.067700 3.846044 5.941345 38 H 5.231088 4.596654 6.384622 0.976351 2.453995 39 H 6.480288 4.487371 4.492150 2.334600 3.854112 40 H 6.918754 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761303 5.444790 42 H 5.873650 3.460024 6.132818 4.887689 2.128966 43 H 2.451548 6.799484 11.102269 6.189617 6.712684 44 H 8.037842 6.371218 7.086720 4.624114 3.132391 45 H 4.431611 8.669619 12.663311 7.057687 7.992784 46 H 4.903115 7.418955 10.158654 3.976431 6.005702 47 H 6.773650 10.826314 14.527368 8.519940 9.660893 48 H 7.111388 9.874372 12.421812 6.227048 8.113319 6 7 8 9 10 6 N 0.000000 7 N 5.093203 0.000000 8 N 6.947717 2.248898 0.000000 9 N 7.609872 10.680530 12.642839 0.000000 10 C 3.224682 2.979996 4.502933 10.372234 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568219 2.435994 3.608314 10.405344 1.545851 13 C 4.668198 3.413899 4.411654 11.817380 1.534907 14 C 3.027311 5.387648 7.030863 10.102393 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559134 16 C 5.508113 4.296592 4.685446 12.907886 2.568488 17 C 5.502006 3.690971 4.730444 12.220631 2.550360 18 C 1.380567 6.006295 7.749456 6.860023 4.441388 19 C 6.838259 5.214131 5.233325 14.207315 3.858552 20 C 6.834373 4.712670 5.270103 13.576145 3.841790 21 C 6.039716 2.196551 1.321868 12.233195 3.608801 22 C 2.310578 6.499943 7.949286 7.762345 4.818611 23 C 7.385861 5.360441 5.483234 14.486434 4.323990 24 C 2.459529 6.715393 8.589047 5.385711 5.549939 25 C 6.396145 1.319570 1.353749 11.705337 4.131712 26 C 3.743325 7.901448 9.662832 4.826437 6.836968 27 C 2.835622 6.502042 8.556957 4.827242 5.604626 28 C 4.877912 8.754128 10.581047 3.505928 7.933826 29 C 4.218916 7.509811 9.577877 3.506099 6.895690 30 C 5.071038 8.581723 10.544811 2.591169 7.962254 31 C 6.470540 9.713634 11.681204 1.157571 9.283554 32 H 3.325163 4.971259 6.098606 10.933564 2.140047 33 H 2.951514 2.743603 4.155591 9.429164 2.160037 34 H 4.047364 3.307180 3.916463 11.085982 2.190176 35 H 2.800505 5.296370 7.178654 9.321617 2.831436 36 H 4.063913 5.512392 6.991786 11.066414 2.771018 37 H 3.260301 6.391626 7.987812 10.147538 3.500365 38 H 3.788406 1.936381 4.070613 9.705258 1.941835 39 H 5.285138 3.541961 4.966321 11.529383 2.717360 40 H 7.564618 6.049102 5.785938 15.040506 4.718577 41 H 7.581925 5.288360 5.856422 13.996081 4.713669 42 H 6.386357 3.225862 2.150125 12.831863 4.018104 43 H 3.353033 7.361699 8.692833 7.728326 5.838063 44 H 7.104409 2.100426 2.150102 11.873673 4.966247 45 H 4.102475 8.320200 9.925656 5.627656 7.129283 46 H 2.456163 5.747399 7.888954 5.644797 4.820545 47 H 5.842587 9.707850 11.458218 3.488539 8.913236 48 H 4.847531 7.635376 9.765436 3.488565 7.219180 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818642 4.482312 17 C 3.573396 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447536 5.913081 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838491 5.817750 20 C 4.743183 4.798095 2.435651 4.690821 6.173753 21 C 4.908804 2.534343 3.634426 6.131020 5.437111 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180202 6.522414 24 C 4.944727 5.565180 7.049314 5.337739 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169477 6.707339 8.342669 6.602221 4.727623 27 C 5.224437 5.801307 7.058301 5.391874 4.123073 28 C 7.360380 7.830112 9.444387 7.679141 5.974444 29 C 6.585159 7.066698 8.326637 6.662307 5.506886 30 C 7.541999 7.989979 9.440532 7.708102 6.303167 31 C 8.921024 9.314676 10.743308 9.019282 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829345 4.234780 3.124232 35 H 2.166123 4.184943 3.545956 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769772 3.874665 2.128794 3.657340 4.961790 40 H 5.135175 5.076602 3.422168 5.610736 6.452105 41 H 5.629616 5.706792 3.420859 5.400959 7.035450 42 H 5.100019 2.872167 3.948739 6.410290 5.617548 43 H 4.949695 5.471046 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352800 6.890005 8.610551 6.900617 4.854692 46 H 4.573725 5.193800 6.211202 4.641298 3.716934 47 H 8.298170 8.735678 10.428525 8.649605 6.869484 48 H 7.048105 7.490958 8.572897 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770540 4.311574 6.817372 4.527911 4.993313 22 C 6.655311 7.304537 1.365201 8.002887 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809537 1.474491 9.261412 9.175916 25 C 4.891861 4.334078 7.260528 5.559531 5.060133 26 C 9.121513 9.165385 2.508652 10.484639 10.527537 27 C 8.106979 7.588387 2.483274 9.410390 8.960097 28 C 10.315353 10.158977 3.777489 11.672003 11.535152 29 C 9.426486 8.755978 3.761400 10.713393 10.118208 30 C 10.455550 9.979251 4.268880 11.779442 11.353153 31 C 11.805008 11.200674 5.702461 13.114967 12.565614 32 H 2.729752 3.852394 4.308330 3.955251 4.813364 33 H 4.129990 4.489636 3.627311 5.458383 5.741182 34 H 2.885646 4.120915 4.780941 4.156784 5.109398 35 H 4.551910 3.852932 4.097885 5.573262 5.002619 36 H 3.361483 3.016063 5.347727 4.144480 3.856218 37 H 4.532274 4.639143 4.297098 5.493851 5.581736 38 H 4.018289 2.897634 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711086 4.810487 7.082711 4.396814 5.373116 43 H 7.574990 8.343803 2.209195 8.910946 9.590541 44 H 5.775758 4.881631 7.971029 6.339223 5.513375 45 H 9.244665 9.555652 2.738130 10.608527 10.890625 46 H 7.344166 6.628518 2.670667 8.604226 7.990010 47 H 11.246486 11.188684 4.651205 12.611123 12.563069 48 H 9.763954 8.836356 4.628265 10.997767 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064780 8.843785 0.000000 24 C 7.802326 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607197 7.944964 0.000000 26 C 8.860792 3.022856 11.099304 1.399540 9.080863 27 C 7.936826 3.768114 9.760560 1.398756 7.720689 28 C 9.888778 4.404175 12.203763 2.419884 9.895965 29 C 9.067239 4.948842 10.994797 2.420110 8.659453 30 C 9.985053 5.207663 12.159768 2.794542 9.706874 31 C 11.210645 6.617582 13.435052 4.228140 10.781478 32 H 4.949339 4.215001 4.827116 5.691298 6.038672 33 H 3.193498 3.840118 6.118094 4.646349 3.874323 34 H 2.645576 4.612646 5.095263 6.041788 4.138875 35 H 6.409982 4.863146 5.732620 4.903161 6.530398 36 H 6.161576 5.777406 4.325821 6.400533 6.584979 37 H 7.010150 4.625231 5.933981 5.362609 7.595333 38 H 3.695425 5.686335 5.117751 5.629173 3.157134 39 H 4.696117 7.296692 3.367186 7.442486 4.277547 40 H 5.036501 8.496846 2.160048 9.970517 6.306265 41 H 5.777091 9.441133 2.140363 9.854992 5.525632 42 H 1.080579 6.939705 5.170013 8.183482 3.150172 43 H 7.619121 1.079313 9.814890 2.940430 8.493801 44 H 3.135821 8.508933 6.193685 8.515225 1.080719 45 H 9.031136 2.725889 11.340420 2.160181 9.479197 46 H 7.315874 4.032308 8.856797 2.142823 6.987120 47 H 10.751058 5.063623 13.193133 3.402070 10.820723 48 H 9.376444 5.889393 11.147964 3.402579 8.736899 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737198 4.932144 6.831392 6.168598 7.019980 34 H 7.075889 6.484018 8.289690 7.789235 8.607704 35 H 6.228319 4.705069 7.171093 5.889989 7.028775 36 H 7.682941 6.378101 8.743795 7.617250 8.718042 37 H 6.505430 5.570985 7.606670 6.820916 7.747051 38 H 6.959860 5.265369 7.809267 6.338709 7.541545 39 H 8.828304 7.042242 9.714181 8.117322 9.400675 40 H 11.134247 10.228522 12.370568 11.558877 12.568290 41 H 11.231736 9.510607 12.167558 10.591834 11.879295 42 H 9.171234 8.481537 10.279450 9.667355 10.508100 43 H 2.911879 4.308461 4.245221 5.306974 5.283364 44 H 9.651414 8.140512 10.355419 8.957790 10.039843 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339463 3.261686 0.000000 34 H 9.971791 2.607925 1.776995 0.000000 35 H 8.275529 3.056800 4.260240 4.741855 0.000000 36 H 10.002447 2.497681 4.720025 4.531786 1.773557 37 H 9.062113 2.474144 4.856486 4.875069 1.772128 38 H 8.709871 4.038313 2.607909 3.470405 3.481983 39 H 10.552861 4.316415 4.532600 4.583819 3.554034 40 H 13.930730 4.477544 6.132899 4.634448 6.440769 41 H 13.029244 5.793654 6.596469 6.109988 5.567818 42 H 11.780037 4.913399 3.572572 2.544425 6.844846 43 H 6.622370 5.148460 4.681880 5.396942 5.917523 44 H 11.016972 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834847 5.941196 7.096631 6.686530 46 H 4.594104 5.578120 4.441506 5.976131 3.856674 47 H 2.673828 8.949029 7.719923 9.129471 8.186917 48 H 2.673286 8.049716 6.655120 8.309834 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172094 4.713899 2.411614 0.000000 40 H 4.945649 6.135930 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293169 42 H 6.431105 7.187110 4.525689 5.368887 4.686306 43 H 6.811408 5.584016 6.681910 8.357015 9.336759 44 H 7.267921 8.342357 3.680390 4.659990 7.120912 45 H 7.986536 6.708172 7.486724 9.330535 11.168734 46 H 5.554959 4.968877 4.350228 6.025477 9.475618 47 H 9.725714 8.515273 8.840225 10.770713 13.271303 48 H 7.866939 7.239288 6.419504 8.091027 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245812 0.000000 43 H 10.485729 7.604731 0.000000 44 H 5.789352 4.165970 9.320103 0.000000 45 H 11.665531 9.218078 2.251063 10.132388 0.000000 46 H 8.494193 7.927792 4.779870 7.380576 4.288990 47 H 13.217114 11.093161 4.694036 11.288006 2.451716 48 H 10.537391 10.067861 6.327537 8.914841 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718036665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3389 2506. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000741 -0.000003494 -0.000002489 2 9 0.000000505 -0.000002546 -0.000000473 3 9 -0.000000332 0.000001655 0.000000472 4 8 -0.000000339 0.000001721 0.000000721 5 7 0.000000136 -0.000001080 0.000003466 6 7 0.000000083 -0.000000351 -0.000001728 7 7 -0.000000225 0.000000475 0.000004386 8 7 0.000000077 -0.000001111 0.000006234 9 7 -0.000000339 0.000002504 -0.000000893 10 6 -0.000000018 0.000000134 0.000000236 11 6 0.000000144 -0.000000429 -0.000001815 12 6 0.000000239 -0.000001454 0.000001609 13 6 -0.000000119 0.000000545 0.000000300 14 6 -0.000000166 0.000001224 -0.000003152 15 6 0.000000269 -0.000001218 -0.000001900 16 6 0.000000155 -0.000000805 -0.000000025 17 6 -0.000000472 0.000002320 0.000000704 18 6 0.000000318 -0.000001428 -0.000001922 19 6 0.000000096 -0.000000489 -0.000000009 20 6 -0.000000553 0.000002708 0.000000778 21 6 0.000000318 -0.000002002 0.000004637 22 6 0.000000663 -0.000003176 -0.000002332 23 6 -0.000000255 0.000001311 0.000000411 24 6 0.000000141 -0.000000580 -0.000001710 25 6 -0.000000231 0.000000400 0.000005995 26 6 0.000000409 -0.000001551 -0.000002079 27 6 -0.000000197 0.000001245 -0.000001151 28 6 0.000000212 -0.000000732 -0.000002043 29 6 -0.000000218 0.000002010 -0.000000788 30 6 -0.000000040 0.000001052 -0.000001318 31 6 -0.000000713 0.000001761 -0.000000849 32 1 0.000000336 -0.000001492 -0.000002243 33 1 0.000000269 -0.000001624 0.000001640 34 1 0.000000506 -0.000002754 0.000001182 35 1 -0.000000385 0.000002308 -0.000002767 36 1 -0.000000276 0.000001784 -0.000003116 37 1 -0.000000043 0.000000792 -0.000004586 38 1 -0.000000395 0.000001791 0.000002079 39 1 -0.000000680 0.000003381 0.000000969 40 1 0.000000310 -0.000001568 -0.000000278 41 1 -0.000000813 0.000004083 0.000001089 42 1 0.000000544 -0.000003307 0.000004239 43 1 0.000000900 -0.000004321 -0.000002593 44 1 -0.000000452 0.000001459 0.000007046 45 1 0.000000627 -0.000002981 -0.000002582 46 1 -0.000000385 0.000001995 -0.000000800 47 1 0.000000325 -0.000001580 -0.000002179 48 1 -0.000000678 0.000003414 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007046 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000049 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.68D-11 DEPred=-2.26D-12 R=-7.45D+00 Trust test=-7.45D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.66839355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 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3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.451826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737002 2.564744 2 9 0 -3.544785 -1.107384 1.738441 3 9 0 -7.011321 -1.099665 -1.401469 4 8 0 -0.866040 0.263536 -1.274664 5 7 0 -2.120303 2.042333 0.700372 6 7 0 1.542536 -1.025582 0.240067 7 7 0 -1.828709 2.733646 -0.426280 8 7 0 -3.467664 3.764059 0.718106 9 7 0 8.636073 0.981031 -1.648158 10 6 0 -1.556171 -0.220533 -0.145388 11 6 0 -0.890694 -1.571280 0.260465 12 6 0 -1.423984 0.804115 1.004515 13 6 0 -3.034901 -0.459599 -0.480266 14 6 0 -0.808285 -2.532520 -0.929259 15 6 0 0.475839 -1.395579 0.874109 16 6 0 -3.959172 -0.888805 0.467898 17 6 0 -3.520955 -0.258221 -1.770978 18 6 0 2.648821 -0.981775 1.064797 19 6 0 -5.295030 -1.111750 0.193852 20 6 0 -4.854953 -0.468475 -2.098823 21 6 0 -3.099429 2.671285 1.364311 22 6 0 2.405625 -1.334611 2.360998 23 6 0 -5.718560 -0.891603 -1.105111 24 6 0 3.945452 -0.568348 0.497392 25 6 0 -2.664506 3.753312 -0.371600 26 6 0 5.125025 -0.624015 1.248540 27 6 0 4.006363 -0.107742 -0.821945 28 6 0 6.332210 -0.226171 0.702674 29 6 0 5.208955 0.291732 -1.378976 30 6 0 6.379075 0.234928 -0.616920 31 6 0 7.627794 0.647544 -1.187580 32 1 0 -1.534375 -2.011831 1.025327 33 1 0 -0.367385 1.031265 1.152898 34 1 0 -1.840891 0.414374 1.931318 35 1 0 -0.152120 -2.126562 -1.698683 36 1 0 -1.796683 -2.698704 -1.361680 37 1 0 -0.410298 -3.496073 -0.604050 38 1 0 -1.061923 1.216742 -1.353974 39 1 0 -2.822810 0.065086 -2.532457 40 1 0 -5.975414 -1.444216 0.967196 41 1 0 -5.224002 -0.310127 -3.104723 42 1 0 -3.501677 2.306716 2.298622 43 1 0 3.091892 -1.375204 3.193047 44 1 0 -2.689668 4.510798 -1.142012 45 1 0 5.107728 -0.987189 2.269416 46 1 0 3.094635 -0.066172 -1.404087 47 1 0 7.240180 -0.273734 1.292411 48 1 0 5.246095 0.648787 -2.401652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621128 4.258391 6.295941 0.000000 5 N 5.098818 3.609357 6.181580 2.939058 0.000000 6 N 2.557018 5.304021 8.710258 3.123695 4.800039 7 N 5.965124 4.731220 6.519565 2.783511 1.353619 8 N 7.173598 4.977750 6.380118 4.795127 2.186329 9 N 9.344852 12.814203 15.787054 9.536479 11.060813 10 C 3.868198 2.879219 5.666505 1.409208 2.480750 11 C 2.833562 3.073078 6.359757 2.392442 3.842351 12 C 3.690235 2.947927 6.374282 2.407942 1.452773 13 C 5.022886 2.366911 4.131611 2.420321 2.913771 14 C 3.907579 4.078733 6.383864 2.817902 5.030544 15 C 1.746421 4.122565 7.830925 3.028288 4.311541 16 C 5.224230 1.354168 3.585332 3.732544 3.468005 17 C 6.263098 3.610770 3.609324 2.750842 3.655399 18 C 2.534896 6.231398 9.970692 4.402059 5.658850 19 C 6.523385 2.334337 2.343256 4.864556 4.503742 20 C 7.400920 4.104795 2.352578 4.138418 4.649512 21 C 5.974295 3.823174 6.096925 4.213012 1.339807 22 C 1.715954 5.987201 10.143482 5.145474 5.886039 23 C 7.484978 3.585756 1.342516 4.990996 4.981485 24 C 3.981276 7.611466 11.132783 5.194485 6.606834 25 C 7.101026 5.371548 6.595969 4.028466 2.091107 26 C 4.702330 8.697082 12.431398 6.561034 7.739811 27 C 4.972726 8.035838 11.077415 4.907455 6.669057 28 C 6.075434 9.970174 13.536625 7.480941 8.751634 29 C 6.288950 9.397008 12.299253 6.075956 7.817053 30 C 6.760022 10.287494 13.479591 7.274967 8.788709 31 C 8.189623 11.681947 14.744564 8.502956 10.026724 32 H 2.768346 2.316959 6.059565 3.303624 4.109155 33 H 3.302299 3.874603 7.430177 2.594441 2.073587 34 H 3.426719 2.292641 6.335071 3.354312 2.059988 35 H 4.375203 4.935860 6.942010 2.530226 5.197009 36 H 4.777794 3.898578 5.454444 3.106209 5.180176 37 H 3.805508 4.584550 7.067684 3.846048 5.941345 38 H 5.231066 4.596651 6.384617 0.976351 2.453999 39 H 6.480278 4.487371 4.492149 2.334603 3.854115 40 H 6.918756 2.572204 2.608139 5.835072 5.204719 41 H 8.358686 5.187642 2.592095 4.761306 5.444792 42 H 5.873611 3.460021 6.132838 4.887693 2.128966 43 H 2.451547 6.799492 11.102270 6.189599 6.712673 44 H 8.037812 6.371202 7.086699 4.624116 3.132391 45 H 4.431609 8.669623 12.663309 7.057671 7.992768 46 H 4.903118 7.418996 10.158665 3.976482 6.005841 47 H 6.773648 10.826328 14.527368 8.519938 9.660917 48 H 7.111391 9.874415 12.421824 6.227095 8.113467 6 7 8 9 10 6 N 0.000000 7 N 5.093241 0.000000 8 N 6.947754 2.248898 0.000000 9 N 7.609872 10.680651 12.642978 0.000000 10 C 3.224695 2.979992 4.502933 10.372266 0.000000 11 C 2.493754 4.459135 5.942732 10.045717 1.559517 12 C 3.568250 2.435994 3.608314 10.405417 1.545851 13 C 4.668206 3.413887 4.411651 11.817403 1.534907 14 C 3.027299 5.387649 7.030862 10.102363 2.553247 15 C 1.294893 4.904331 6.495955 8.865637 2.559135 16 C 5.508122 4.296578 4.685438 12.907911 2.568487 17 C 5.502007 3.690959 4.730445 12.220645 2.550361 18 C 1.380567 6.006325 7.749485 6.860023 4.441395 19 C 6.838264 5.214117 5.233318 14.207334 3.858552 20 C 6.834372 4.712657 5.270104 13.576154 3.841790 21 C 6.039750 2.196551 1.321868 12.233312 3.608802 22 C 2.310578 6.499940 7.949280 7.762346 4.818606 23 C 7.385862 5.360427 5.483232 14.486446 4.323990 24 C 2.459530 6.715451 8.589108 5.385710 5.549955 25 C 6.396183 1.319570 1.353749 11.705478 4.131710 26 C 3.743327 7.901476 9.662860 4.826436 6.836973 27 C 2.835621 6.502162 8.557084 4.827241 5.604662 28 C 4.877914 8.754180 10.581102 3.505928 7.933838 29 C 4.218915 7.509946 9.578023 3.506099 6.895729 30 C 5.071038 8.581822 10.544920 2.591169 7.962281 31 C 6.470540 9.713745 11.681331 1.157572 9.283583 32 H 3.325162 4.971252 6.098598 10.933561 2.140046 33 H 2.951555 2.743606 4.155591 9.429246 2.160036 34 H 4.047391 3.307180 3.916461 11.086050 2.190178 35 H 2.800494 5.296375 7.178657 9.321588 2.831436 36 H 4.063903 5.512389 6.991781 11.066386 2.771019 37 H 3.260279 6.391627 7.987810 10.147484 3.500365 38 H 3.788428 1.936382 4.070618 9.705319 1.941835 39 H 5.285138 3.541953 4.966326 11.529394 2.717361 40 H 7.564624 6.049088 5.785930 15.040527 4.718576 41 H 7.581921 5.288348 5.856427 13.996083 4.713670 42 H 6.386387 3.225862 2.150125 12.831971 4.018106 43 H 3.353033 7.361691 8.692821 7.728327 5.838056 44 H 7.104449 2.100426 2.150102 11.873830 4.966243 45 H 4.102479 8.320190 9.925637 5.627654 7.129277 46 H 2.456160 5.747557 7.889116 5.644797 4.820596 47 H 5.842590 9.707883 11.458252 3.488538 8.913242 48 H 4.847530 7.635548 9.765624 3.488565 7.219229 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529151 0.000000 14 C 1.531735 3.905342 3.075129 0.000000 15 C 1.508258 2.909465 3.877588 2.488723 0.000000 16 C 3.150295 3.095338 1.391945 3.818630 4.482316 17 C 3.573395 3.637198 1.393821 3.638614 4.925894 18 C 3.677314 4.447558 5.913086 4.281664 2.220236 19 C 4.428744 4.394623 2.447022 4.838476 5.817752 20 C 4.743181 4.798098 2.435651 4.690809 6.173750 21 C 4.908803 2.534343 3.634427 6.131019 5.437115 22 C 3.915862 4.591307 6.199819 4.752892 2.436930 23 C 5.063106 5.076353 2.789100 5.180187 6.522413 24 C 4.944727 5.565220 7.049325 5.337726 3.586704 25 C 5.647761 3.482865 4.230557 6.577859 6.158299 26 C 6.169480 6.707355 8.342673 6.602223 4.727625 27 C 5.224436 5.801388 7.058325 5.391837 4.123073 28 C 7.360382 7.830143 9.444396 7.679135 5.974445 29 C 6.585157 7.066784 8.326664 6.662268 5.506886 30 C 7.541999 7.990041 9.440551 7.708078 6.303168 31 C 8.921023 9.314745 10.743329 9.019254 7.718508 32 H 1.092440 2.818186 2.632075 2.149123 2.107983 33 H 2.800631 1.090878 3.464902 4.150943 2.584245 34 H 2.763593 1.088427 2.829351 4.234779 3.124237 35 H 2.166123 4.184948 3.545947 1.089664 2.747349 36 H 2.173304 4.243528 2.706228 1.091575 3.444015 37 H 2.164022 4.701772 4.015475 1.092057 2.717032 38 H 3.226267 2.421533 2.732422 3.781756 3.762086 39 H 3.769772 3.874668 2.128794 3.657337 4.961786 40 H 5.135172 5.076604 3.422168 5.610720 6.452108 41 H 5.629614 5.706795 3.420860 5.400948 7.035446 42 H 5.100018 2.872166 3.948747 6.410287 5.617550 43 H 4.949695 5.471036 7.202025 5.791732 3.495944 44 H 6.495762 4.466434 5.026126 7.293367 6.997891 45 H 6.352804 6.889993 8.610547 6.900636 4.854695 46 H 4.573722 5.193908 6.211236 4.641241 3.716933 47 H 8.298172 8.735695 10.428529 8.649607 6.869485 48 H 7.048103 7.491065 8.572931 6.996011 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635549 6.828710 0.000000 19 C 1.381782 2.781440 7.992509 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770538 4.311580 6.817399 4.527912 4.993321 22 C 6.655314 7.304532 1.365201 8.002891 8.564823 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911173 7.809541 1.474491 9.261422 9.175917 25 C 4.891847 4.334069 7.260560 5.559516 5.060123 26 C 9.121521 9.165384 2.508653 10.484645 10.527535 27 C 8.107004 7.588401 2.483274 9.410409 8.960105 28 C 10.315365 10.158979 3.777490 11.672012 11.535152 29 C 9.426514 8.755995 3.761400 10.713414 10.118218 30 C 10.455571 9.979261 4.268880 11.779458 11.353159 31 C 11.805031 11.200686 5.702460 13.114985 12.565621 32 H 2.729754 3.852398 4.308329 3.955252 4.813367 33 H 4.129992 4.489636 3.627339 5.458385 5.741183 34 H 2.885652 4.120921 4.780962 4.156792 5.109406 35 H 4.551897 3.852918 4.097881 5.573245 5.002600 36 H 3.361466 3.016057 5.347723 4.144459 3.856206 37 H 4.532265 4.639137 4.297087 5.493837 5.581726 38 H 4.018284 2.897628 4.945053 5.073149 4.216851 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637176 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083101 42 H 3.711093 4.810501 7.082734 4.396826 5.373134 43 H 7.574994 8.343797 2.209195 8.910950 9.590537 44 H 5.775740 4.881617 7.971062 6.339203 5.513358 45 H 9.244665 9.555645 2.738131 10.608527 10.890620 46 H 7.344199 6.628539 2.670668 8.604250 7.990023 47 H 11.246494 11.188683 4.651205 12.611129 12.563066 48 H 9.763988 8.836379 4.628265 10.997793 10.167161 21 22 23 24 25 21 C 0.000000 22 C 6.880858 0.000000 23 C 5.064786 8.843785 0.000000 24 C 7.802380 2.535992 9.801308 0.000000 25 C 2.091251 7.685069 5.607184 7.945027 0.000000 26 C 8.860815 3.022854 11.099306 1.399540 9.080894 27 C 7.936938 3.768116 9.760571 1.398756 7.720819 28 C 9.888823 4.404175 12.203767 2.419884 9.896022 29 C 9.067366 4.948844 10.994810 2.420110 8.659603 30 C 9.985147 5.207664 12.159777 2.794542 9.706986 31 C 11.210753 6.617582 13.435063 4.228139 10.781607 32 H 4.949331 4.215002 4.827119 5.691297 6.038665 33 H 3.193497 3.840112 6.118096 4.646398 3.874326 34 H 2.645574 4.612642 5.095271 6.041825 4.138874 35 H 6.409985 4.863153 5.732600 4.903149 6.530402 36 H 6.161571 5.777410 4.325802 6.400522 6.584974 37 H 7.010148 4.625240 5.933967 5.362584 7.595332 38 H 3.695430 5.686327 5.117745 5.629202 3.157138 39 H 4.696126 7.296683 3.367186 7.442486 4.277543 40 H 5.036501 8.496853 2.160049 9.970530 6.306249 41 H 5.777101 9.441127 2.140363 9.854989 5.525623 42 H 1.080579 6.939695 5.170030 8.183530 3.150172 43 H 7.619108 1.079313 9.814891 2.940431 8.493792 44 H 3.135821 8.508930 6.193665 8.515292 1.080719 45 H 9.031117 2.725886 11.340418 2.160181 9.479185 46 H 7.316019 4.032312 8.856813 2.142823 6.987288 47 H 10.751084 5.063621 13.193135 3.402070 10.820760 48 H 9.376607 5.889395 11.147981 3.402579 8.737093 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433597 32 H 6.806134 6.143106 8.073156 7.520610 8.388540 33 H 5.737217 4.932243 6.831429 6.168700 7.020052 34 H 7.075904 6.484091 8.289719 7.789313 8.607762 35 H 6.228324 4.705028 7.171090 5.889947 7.028752 36 H 7.682943 6.378068 8.743791 7.617215 8.718021 37 H 6.505428 5.570921 7.606655 6.820849 7.747007 38 H 6.959870 5.265438 7.809289 6.338783 7.541595 39 H 8.828299 7.042253 9.714180 8.117335 9.400682 40 H 11.134255 10.228542 12.370579 11.558899 12.568308 41 H 11.231731 9.510609 12.167554 10.591838 11.879295 42 H 9.171251 8.481640 10.279490 9.667471 10.508186 43 H 2.911875 4.308465 4.245220 5.306978 5.283365 44 H 9.651449 8.140650 10.355483 8.957952 10.039964 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793598 0.000000 33 H 8.339542 3.261683 0.000000 34 H 9.971854 2.607919 1.776995 0.000000 35 H 8.275502 3.056800 4.260249 4.741857 0.000000 36 H 10.002422 2.497680 4.720028 4.531782 1.773557 37 H 9.062063 2.474145 4.856490 4.875067 1.772128 38 H 8.709928 4.038313 2.607910 3.470408 3.481989 39 H 10.552870 4.316420 4.532599 4.583825 3.554024 40 H 13.930750 4.477544 6.132902 4.634455 6.440751 41 H 13.029245 5.793657 6.596469 6.109996 5.567798 42 H 11.780135 4.913391 3.572569 2.544422 6.844848 43 H 6.622371 5.148461 4.681869 5.396934 5.917531 44 H 11.017115 6.969703 4.771453 5.190999 7.127663 45 H 4.579728 6.834850 5.941181 7.096618 6.686552 46 H 4.594104 5.578116 4.441635 5.976225 3.856606 47 H 2.673828 8.949029 7.719944 9.129487 8.186923 48 H 2.673286 8.049711 6.655244 8.309930 6.110438 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816391 0.000000 39 H 3.172096 4.713897 2.411608 0.000000 40 H 4.945625 6.135915 6.050697 4.946158 0.000000 41 H 4.526590 6.290896 4.766482 2.496798 4.293170 42 H 6.431101 7.187106 4.525694 5.368901 4.686317 43 H 6.811414 5.584028 6.681898 8.357005 9.336767 44 H 7.267916 8.342357 3.680392 4.659981 7.120891 45 H 7.986553 6.708198 7.486712 9.330525 11.168737 46 H 5.554909 4.968786 4.350328 6.025496 9.475642 47 H 9.725717 8.515271 8.840237 10.770709 13.271312 48 H 7.866890 7.239201 6.419602 8.091047 11.901768 41 42 43 44 45 41 H 0.000000 42 H 6.245832 0.000000 43 H 10.485723 7.604715 0.000000 44 H 5.789335 4.165970 9.320096 0.000000 45 H 11.665524 9.218054 2.251053 10.132378 0.000000 46 H 8.494199 7.927925 4.779875 7.380752 4.288990 47 H 13.217108 11.093182 4.694032 11.288048 2.451715 48 H 10.537399 10.068010 6.327541 8.915052 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745640 0.0626618 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7706128570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3557. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3402 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3557. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2549 2084. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 -0.000003557 -0.000002602 2 9 0.000000449 -0.000002527 -0.000000469 3 9 -0.000000494 0.000001667 0.000000457 4 8 -0.000000544 0.000001527 0.000000647 5 7 -0.000000284 -0.000001180 0.000003722 6 7 0.000000190 -0.000000321 -0.000001726 7 7 -0.000000123 0.000000675 0.000004407 8 7 0.000000072 -0.000001125 0.000006027 9 7 -0.000000618 0.000002512 -0.000000754 10 6 0.000000081 0.000000007 0.000000303 11 6 0.000000062 -0.000000277 -0.000001726 12 6 0.000000306 -0.000001506 0.000001417 13 6 -0.000000174 0.000000554 0.000000177 14 6 -0.000000130 0.000001217 -0.000003110 15 6 0.000000307 -0.000001153 -0.000001890 16 6 0.000000284 -0.000000767 -0.000000045 17 6 -0.000000324 0.000002309 0.000000870 18 6 0.000000070 -0.000001374 -0.000002052 19 6 0.000000012 -0.000000459 0.000000007 20 6 -0.000000541 0.000002702 0.000000722 21 6 0.000000627 -0.000002021 0.000004660 22 6 0.000000681 -0.000003289 -0.000002198 23 6 -0.000000112 0.000001314 0.000000485 24 6 0.000000209 -0.000000593 -0.000001794 25 6 -0.000000327 0.000000527 0.000005999 26 6 0.000000404 -0.000001618 -0.000002102 27 6 -0.000000276 0.000001199 -0.000000952 28 6 0.000000171 -0.000000820 -0.000001860 29 6 -0.000000379 0.000002064 -0.000000924 30 6 -0.000000290 0.000000991 -0.000001161 31 6 0.000000060 0.000001945 -0.000001235 32 1 0.000000367 -0.000001551 -0.000002248 33 1 0.000000301 -0.000001598 0.000001719 34 1 0.000000491 -0.000002799 0.000001178 35 1 -0.000000376 0.000002305 -0.000002781 36 1 -0.000000267 0.000001775 -0.000003134 37 1 -0.000000024 0.000000773 -0.000004599 38 1 -0.000000347 0.000001854 0.000002101 39 1 -0.000000666 0.000003359 0.000000972 40 1 0.000000297 -0.000001542 -0.000000281 41 1 -0.000000814 0.000004079 0.000001105 42 1 0.000000521 -0.000003326 0.000004203 43 1 0.000000891 -0.000004309 -0.000002604 44 1 -0.000000428 0.000001463 0.000007038 45 1 0.000000614 -0.000003014 -0.000002610 46 1 -0.000000412 0.000002014 -0.000000795 47 1 0.000000355 -0.000001571 -0.000002215 48 1 -0.000000648 0.000003467 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007038 RMS 0.000001924 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 0.000000066 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 1.73D-11 DEPred=-2.45D-11 R=-7.05D-01 Trust test=-7.05D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.40417644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Quartic linear search produced a step of -0.70338. Iteration 1 RMS(Cart)= 0.00004245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 -0.00000 0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 -0.00000 0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 -0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 0.00000 2.14377 A56 2.21167 -0.00000 -0.00000 0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 -0.00000 -0.00000 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2.09878 0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 -0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 -0.00000 0.00000 0.00000 2.09006 A79 2.09965 0.00000 0.00000 -0.00000 0.00000 2.09965 A80 2.09347 -0.00000 -0.00000 0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 0.00000 -0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D1 0.00661 -0.00000 -0.00000 0.00000 0.00000 0.00661 D2 3.12056 -0.00000 -0.00000 0.00000 -0.00000 3.12056 D3 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D4 3.13183 -0.00000 -0.00000 -0.00000 -0.00000 3.13182 D5 -2.81664 0.00000 0.00001 0.00000 0.00001 -2.81663 D6 -0.73526 0.00000 0.00001 0.00000 0.00001 -0.73525 D7 1.38507 -0.00000 0.00001 0.00000 0.00001 1.38508 D8 3.11692 -0.00000 0.00000 0.00000 0.00000 3.11692 D9 -0.00064 -0.00000 -0.00000 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0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91610 0.00000 0.00001 0.00000 0.00001 -0.91609 D31 1.25360 0.00000 0.00001 0.00000 0.00001 1.25361 D32 -2.98166 0.00000 0.00001 0.00000 0.00001 -2.98165 D33 -2.98551 0.00000 0.00001 0.00000 0.00001 -2.98550 D34 -0.81580 -0.00000 0.00001 0.00000 0.00001 -0.81580 D35 1.23212 0.00000 0.00001 0.00000 0.00001 1.23213 D36 1.17729 0.00000 0.00001 0.00000 0.00001 1.17730 D37 -2.93619 -0.00000 0.00001 0.00000 0.00001 -2.93619 D38 -0.88827 0.00000 0.00001 0.00000 0.00001 -0.88826 D39 1.16605 -0.00000 -0.00000 -0.00000 -0.00001 1.16604 D40 -0.92013 -0.00000 -0.00001 -0.00000 -0.00001 -0.92014 D41 -3.02202 -0.00000 -0.00000 -0.00000 -0.00001 -3.02202 D42 -3.06685 -0.00000 -0.00000 -0.00000 -0.00001 -3.06685 D43 1.13016 -0.00000 -0.00000 -0.00000 -0.00001 1.13016 D44 -0.97172 -0.00000 -0.00000 -0.00000 -0.00001 -0.97173 D45 -0.95595 0.00000 -0.00000 -0.00000 -0.00001 -0.95595 D46 -3.04212 0.00000 -0.00000 -0.00000 -0.00001 -3.04213 D47 1.13917 0.00000 -0.00000 -0.00000 -0.00001 1.13917 D48 -3.09707 0.00000 0.00000 -0.00000 -0.00000 -3.09707 D49 0.04884 -0.00000 -0.00000 -0.00000 -0.00001 0.04883 D50 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D51 -2.00961 0.00000 -0.00000 -0.00000 -0.00001 -2.00961 D52 -0.99022 0.00000 0.00000 -0.00000 -0.00000 -0.99022 D53 2.15569 -0.00000 -0.00000 -0.00000 -0.00000 2.15568 D54 1.12582 -0.00000 0.00000 -0.00000 -0.00000 1.12582 D55 -0.97758 -0.00000 0.00000 -0.00000 -0.00000 -0.97758 D56 -3.06613 -0.00000 0.00000 -0.00000 -0.00000 -3.06613 D57 -1.07461 0.00000 0.00000 -0.00000 -0.00000 -1.07461 D58 3.10518 0.00000 0.00000 -0.00000 -0.00000 3.10518 D59 1.01663 -0.00000 0.00000 -0.00000 -0.00000 1.01663 D60 -3.11871 0.00000 0.00000 -0.00000 -0.00000 -3.11871 D61 1.06108 0.00000 0.00000 -0.00000 0.00000 1.06108 D62 -1.02747 0.00000 0.00000 -0.00000 -0.00000 -1.02747 D63 1.94307 0.00000 0.00002 -0.00000 0.00002 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D82 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 -0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 -0.00000 -0.00000 0.00000 -0.00000 3.13863 D88 0.00295 -0.00000 -0.00000 0.00000 0.00000 0.00296 D89 -3.03544 0.00000 0.00003 0.00002 0.00004 -3.03540 D90 0.10675 0.00000 0.00003 0.00002 0.00004 0.10679 D91 0.11095 0.00000 0.00003 0.00002 0.00005 0.11099 D92 -3.03005 0.00000 0.00003 0.00002 0.00005 -3.03000 D93 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D102 0.01243 0.00000 0.00000 0.00000 0.00001 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 0.00000 0.00000 -3.12976 D105 3.13725 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D107 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 -0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13759 0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.980394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737037 2.564741 2 9 0 -3.544778 -1.107376 1.738452 3 9 0 -7.011335 -1.099650 -1.401434 4 8 0 -0.866044 0.263503 -1.274683 5 7 0 -2.120278 2.042333 0.700342 6 7 0 1.542528 -1.025590 0.240070 7 7 0 -1.828674 2.733634 -0.426315 8 7 0 -3.467614 3.764078 0.718064 9 7 0 8.636049 0.981102 -1.648133 10 6 0 -1.556170 -0.220550 -0.145396 11 6 0 -0.890700 -1.571297 0.260466 12 6 0 -1.423970 0.804110 1.004495 13 6 0 -3.034904 -0.459608 -0.480263 14 6 0 -0.808294 -2.532545 -0.929250 15 6 0 0.475834 -1.395597 0.874110 16 6 0 -3.959172 -0.888802 0.467911 17 6 0 -3.520966 -0.258235 -1.770972 18 6 0 2.648814 -0.981787 1.064799 19 6 0 -5.295033 -1.111739 0.193875 20 6 0 -4.854967 -0.468481 -2.098807 21 6 0 -3.099392 2.671304 1.364278 22 6 0 2.405622 -1.334638 2.360997 23 6 0 -5.718570 -0.891597 -1.105086 24 6 0 3.945443 -0.568347 0.497397 25 6 0 -2.664457 3.753311 -0.371643 26 6 0 5.125024 -0.624065 1.248526 27 6 0 4.006341 -0.107673 -0.821916 28 6 0 6.332207 -0.226203 0.702666 29 6 0 5.208929 0.291818 -1.378942 30 6 0 6.379059 0.234965 -0.616905 31 6 0 7.627773 0.647599 -1.187560 32 1 0 -1.534382 -2.011839 1.025332 33 1 0 -0.367369 1.031250 1.152876 34 1 0 -1.840881 0.414381 1.931302 35 1 0 -0.152127 -2.126595 -1.698677 36 1 0 -1.796692 -2.698729 -1.361670 37 1 0 -0.410310 -3.496097 -0.604034 38 1 0 -1.061913 1.216711 -1.353997 39 1 0 -2.822823 0.065062 -2.532458 40 1 0 -5.975415 -1.444194 0.967225 41 1 0 -5.224022 -0.310136 -3.104706 42 1 0 -3.501645 2.306748 2.298592 43 1 0 3.091890 -1.375233 3.193045 44 1 0 -2.689609 4.510792 -1.142061 45 1 0 5.107737 -0.987295 2.269383 46 1 0 3.094606 -0.066065 -1.404044 47 1 0 7.240183 -0.273806 1.292388 48 1 0 5.246060 0.648926 -2.401600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739293 4.677175 0.000000 4 O 4.621142 4.258392 6.295939 0.000000 5 N 5.098838 3.609368 6.181583 2.939057 0.000000 6 N 2.557018 5.304010 8.710259 3.123693 4.800015 7 N 5.965141 4.731235 6.519578 2.783510 1.353619 8 N 7.173618 4.977771 6.380132 4.795126 2.186329 9 N 9.344851 12.814182 15.787053 9.536467 11.060746 10 C 3.868207 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073076 6.359760 2.392442 3.842352 12 C 3.690253 2.947931 6.374280 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913774 14 C 3.907570 4.078736 6.383876 2.817897 5.030544 15 C 1.746421 4.122558 7.830925 3.028293 4.311537 16 C 5.224228 1.354168 3.585332 3.732543 3.468012 17 C 6.263103 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231386 9.970692 4.402063 5.658831 19 C 6.523382 2.334337 2.343256 4.864555 4.503748 20 C 7.400922 4.104795 2.352578 4.138416 4.649511 21 C 5.974316 3.823192 6.096930 4.213011 1.339807 22 C 1.715954 5.987192 10.143480 5.145486 5.886041 23 C 7.484977 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611451 11.132782 5.194483 6.606800 25 C 7.101044 5.371568 6.595988 4.028465 2.091107 26 C 4.702330 8.697074 12.431400 6.561042 7.739805 27 C 4.972724 8.035813 11.077412 4.907434 6.668977 28 C 6.075434 9.970163 13.536626 7.480945 8.751614 29 C 6.288949 9.396982 12.299250 6.075934 7.816968 30 C 6.760021 10.287474 13.479590 7.274957 8.788654 31 C 8.189623 11.681926 14.744563 8.502944 10.026662 32 H 2.768344 2.316956 6.059563 3.303623 4.109161 33 H 3.302318 3.874603 7.430176 2.594447 2.073587 34 H 3.426739 2.292641 6.335063 3.354312 2.059988 35 H 4.375195 4.935863 6.942024 2.530221 5.197005 36 H 4.777785 3.898585 5.454460 3.106202 5.180180 37 H 3.805491 4.584552 7.067696 3.846044 5.941346 38 H 5.231079 4.596655 6.384623 0.976351 2.453995 39 H 6.480286 4.487372 4.492150 2.334600 3.854110 40 H 6.918751 2.572204 2.608139 5.835071 5.204727 41 H 8.358689 5.187642 2.592095 4.761304 5.444789 42 H 5.873634 3.460038 6.132836 4.887693 2.128966 43 H 2.451548 6.799482 11.102268 6.189612 6.712676 44 H 8.037829 6.371223 7.086724 4.624115 3.132391 45 H 4.431610 8.669621 12.663311 7.057689 7.992793 46 H 4.903116 7.418964 10.158659 3.976443 6.005730 47 H 6.773649 10.826320 14.527370 8.519946 9.660913 48 H 7.111389 9.874384 12.421819 6.227062 8.113356 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680573 12.642884 0.000000 10 C 3.224687 2.979995 4.502937 10.372247 0.000000 11 C 2.493755 4.459136 5.942735 10.045717 1.559517 12 C 3.568230 2.435994 3.608315 10.405372 1.545851 13 C 4.668202 3.413898 4.411661 11.817391 1.534907 14 C 3.027307 5.387649 7.030867 10.102382 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559134 16 C 5.508115 4.296592 4.685456 12.907896 2.568487 17 C 5.502008 3.690966 4.730449 12.220641 2.550360 18 C 1.380567 6.006304 7.749462 6.860023 4.441391 19 C 6.838261 5.214132 5.233338 14.207323 3.858552 20 C 6.834374 4.712666 5.270111 13.576153 3.841790 21 C 6.039726 2.196551 1.321868 12.233233 3.608804 22 C 2.310578 6.499939 7.949279 7.762345 4.818609 23 C 7.385862 5.360440 5.483246 14.486442 4.323989 24 C 2.459530 6.715412 8.589064 5.385711 5.549945 25 C 6.396156 1.319570 1.353749 11.705384 4.131714 26 C 3.743325 7.901466 9.662848 4.826437 6.836973 27 C 2.835623 6.502071 8.556985 4.827242 5.604636 28 C 4.877912 8.754154 10.581071 3.505928 7.933834 29 C 4.218916 7.509848 9.577913 3.506099 6.895703 30 C 5.071038 8.581757 10.544845 2.591169 7.962265 31 C 6.470540 9.713673 11.681244 1.157571 9.283566 32 H 3.325162 4.971258 6.098608 10.933562 2.140047 33 H 2.951528 2.743605 4.155590 9.429195 2.160037 34 H 4.047375 3.307180 3.916462 11.086009 2.190177 35 H 2.800502 5.296370 7.178657 9.321608 2.831435 36 H 4.063910 5.512393 6.991791 11.066405 2.771019 37 H 3.260291 6.391626 7.987815 10.147516 3.500365 38 H 3.788414 1.936380 4.070615 9.705282 1.941835 39 H 5.285142 3.541954 4.966323 11.529393 2.717360 40 H 7.564619 6.049104 5.785953 15.040514 4.718576 41 H 7.581926 5.288355 5.856429 13.996088 4.713669 42 H 6.386366 3.225862 2.150125 12.831898 4.018108 43 H 3.353033 7.361692 8.692821 7.728325 5.838060 44 H 7.104421 2.100426 2.150101 11.873725 4.966248 45 H 4.102474 8.320211 9.925663 5.627655 7.129286 46 H 2.456164 5.747430 7.888984 5.644797 4.820557 47 H 5.842587 9.707874 11.458241 3.488538 8.913243 48 H 4.847532 7.635418 9.765479 3.488565 7.219194 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877587 2.488722 0.000000 16 C 3.150294 3.095339 1.391945 3.818636 4.482312 17 C 3.573398 3.637194 1.393821 3.638622 4.925897 18 C 3.677314 4.447543 5.913083 4.281668 2.220235 19 C 4.428745 4.394623 2.447022 4.838485 5.817749 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908807 2.534343 3.634433 6.131023 5.437112 22 C 3.915862 4.591309 6.199819 4.752889 2.436930 23 C 5.063107 5.076351 2.789100 5.180197 6.522413 24 C 4.944727 5.565194 7.049319 5.337734 3.586703 25 C 5.647763 3.482866 4.230570 6.577861 6.158294 26 C 6.169477 6.707352 8.342673 6.602217 4.727623 27 C 5.224438 5.801328 7.058309 5.391867 4.123073 28 C 7.360380 7.830129 9.444393 7.679134 5.974443 29 C 6.585160 7.066722 8.326647 6.662298 5.506887 30 C 7.541999 7.990002 9.440541 7.708093 6.303167 31 C 8.921024 9.314702 10.743318 9.019272 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124235 35 H 2.166123 4.184944 3.545953 1.089664 2.747349 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732427 3.781753 3.762085 39 H 3.769774 3.874664 2.128794 3.657344 4.961791 40 H 5.135172 5.076604 3.422168 5.610728 6.452104 41 H 5.629617 5.706791 3.420859 5.400960 7.035450 42 H 5.100022 2.872167 3.948748 6.410294 5.617548 43 H 4.949695 5.471040 7.202025 5.791728 3.495944 44 H 6.495765 4.466435 5.026140 7.293369 6.997886 45 H 6.352799 6.890013 8.610553 6.900614 4.854691 46 H 4.573727 5.193823 6.211211 4.641290 3.716935 47 H 8.298169 8.735694 10.428530 8.649599 6.869483 48 H 7.048106 7.490986 8.572908 6.996053 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828712 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770551 4.311579 6.817378 4.527924 4.993321 22 C 6.655310 7.304536 1.365201 8.002886 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809541 1.474491 9.261415 9.175918 25 C 4.891866 4.334078 7.260536 5.559537 5.060135 26 C 9.121517 9.165388 2.508652 10.484642 10.527539 27 C 8.106986 7.588394 2.483274 9.410396 8.960102 28 C 10.315359 10.158982 3.777489 11.672007 11.535155 29 C 9.426495 8.755986 3.761400 10.713400 10.118215 30 C 10.455558 9.979258 4.268880 11.779448 11.353159 31 C 11.805017 11.200682 5.702460 13.114975 12.565621 32 H 2.729751 3.852396 4.308329 3.955250 4.813366 33 H 4.129991 4.489636 3.627319 5.458384 5.741182 34 H 2.885647 4.120914 4.780949 4.156785 5.109398 35 H 4.551903 3.852930 4.097885 5.573255 5.002614 36 H 3.361476 3.016066 5.347726 4.144472 3.856218 37 H 4.532270 4.639145 4.297093 5.493846 5.581736 38 H 4.018289 2.897633 4.945045 5.073154 4.216856 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711101 4.810496 7.082716 4.396832 5.373128 43 H 7.574989 8.343801 2.209195 8.910945 9.590539 44 H 5.775761 4.881629 7.971037 6.339228 5.513375 45 H 9.244666 9.555654 2.738130 10.608528 10.890626 46 H 7.344174 6.628525 2.670668 8.604233 7.990015 47 H 11.246491 11.188688 4.651204 12.611127 12.563072 48 H 9.763964 8.836366 4.628265 10.997776 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064792 8.843784 0.000000 24 C 7.802341 2.535992 9.801306 0.000000 25 C 2.091251 7.685067 5.607202 7.944982 0.000000 26 C 8.860806 3.022856 11.099307 1.399540 9.080881 27 C 7.936851 3.768114 9.760564 1.398756 7.720719 28 C 9.888798 4.404175 12.203767 2.419884 9.895991 29 C 9.067271 4.948842 10.994803 2.420110 8.659491 30 C 9.985082 5.207663 12.159773 2.794542 9.706910 31 C 11.210680 6.617582 13.435059 4.228139 10.781520 32 H 4.949341 4.215001 4.827117 5.691298 6.038673 33 H 3.193496 3.840113 6.118095 4.646366 3.874324 34 H 2.645575 4.612645 5.095263 6.041803 4.138875 35 H 6.409984 4.863150 5.732613 4.903158 6.530400 36 H 6.161580 5.777408 4.325816 6.400529 6.584982 37 H 7.010154 4.625234 5.933978 5.362598 7.595335 38 H 3.695427 5.686331 5.117751 5.629184 3.157136 39 H 4.696120 7.296691 3.367186 7.442490 4.277544 40 H 5.036515 8.496845 2.160049 9.970520 6.306273 41 H 5.777098 9.441132 2.140363 9.854994 5.525632 42 H 1.080579 6.939697 5.170029 8.183495 3.150172 43 H 7.619109 1.079313 9.814889 2.940430 8.493792 44 H 3.135821 8.508927 6.193688 8.515245 1.080719 45 H 9.031143 2.725889 11.340421 2.160181 9.479208 46 H 7.315901 4.032309 8.856802 2.142823 6.987152 47 H 10.751077 5.063623 13.193136 3.402070 10.820748 48 H 9.376482 5.889393 11.147971 3.402579 8.736945 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737213 4.932169 6.831413 6.168627 7.020006 34 H 7.075902 6.484038 8.289708 7.789259 8.607727 35 H 6.228317 4.705062 7.171089 5.889981 7.028768 36 H 7.682937 6.378095 8.743790 7.617243 8.718035 37 H 6.505419 5.570969 7.606655 6.820897 7.747033 38 H 6.959869 5.265387 7.809281 6.338731 7.541564 39 H 8.828308 7.042249 9.714187 8.117330 9.400683 40 H 11.134249 10.228527 12.370572 11.558884 12.568296 41 H 11.231738 9.510611 12.167561 10.591839 11.879300 42 H 9.171245 8.481560 10.279468 9.667383 10.508126 43 H 2.911879 4.308461 4.245222 5.306974 5.283364 44 H 9.651433 8.140544 10.355447 8.957832 10.039882 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339493 3.261684 0.000000 34 H 9.971815 2.607924 1.776995 0.000000 35 H 8.275521 3.056800 4.260243 4.741856 0.000000 36 H 10.002439 2.497680 4.720027 4.531785 1.773557 37 H 9.062092 2.474145 4.856486 4.875069 1.772128 38 H 8.709893 4.038313 2.607911 3.470405 3.481984 39 H 10.552870 4.316419 4.532599 4.583818 3.554035 40 H 13.930737 4.477541 6.132900 4.634449 6.440760 41 H 13.029249 5.793656 6.596468 6.109987 5.567814 42 H 11.780067 4.913402 3.572568 2.544424 6.844849 43 H 6.622370 5.148460 4.681872 5.396938 5.917528 44 H 11.017019 6.969710 4.771451 5.191000 7.127660 45 H 4.579729 6.834845 5.941204 7.096639 6.686530 46 H 4.594104 5.578121 4.441533 5.976152 3.856665 47 H 2.673828 8.949027 7.719942 9.129487 8.186914 48 H 2.673286 8.049716 6.655153 8.309860 6.110486 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816388 0.000000 39 H 3.172102 4.713904 2.411611 0.000000 40 H 4.945638 6.135923 6.050702 4.946158 0.000000 41 H 4.526603 6.290908 4.766487 2.496798 4.293170 42 H 6.431111 7.187114 4.525691 5.368892 4.686326 43 H 6.811410 5.584020 6.681904 8.357013 9.336758 44 H 7.267924 8.342359 3.680391 4.659985 7.120918 45 H 7.986533 6.708164 7.486729 9.330537 11.168735 46 H 5.554954 4.968861 4.350249 6.025485 9.475623 47 H 9.725708 8.515259 8.840238 10.770718 13.271307 48 H 7.866931 7.239267 6.419530 8.091037 11.901749 41 42 43 44 45 41 H 0.000000 42 H 6.245823 0.000000 43 H 10.485728 7.604718 0.000000 44 H 5.789350 4.165970 9.320094 0.000000 45 H 11.665532 9.218082 2.251063 10.132400 0.000000 46 H 8.494197 7.927817 4.779870 7.380609 4.288990 47 H 13.217116 11.093177 4.694036 11.288033 2.451716 48 H 10.537398 10.067895 6.327536 8.914891 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7711471267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22685.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 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2534 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 2603 2181. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000694 -0.000003502 -0.000002519 2 9 0.000000466 -0.000002504 -0.000000531 3 9 -0.000000296 0.000001692 0.000000511 4 8 -0.000000321 0.000001672 0.000000734 5 7 0.000000256 -0.000001131 0.000003505 6 7 0.000000199 -0.000000221 -0.000001662 7 7 -0.000000151 0.000000480 0.000004312 8 7 0.000000108 -0.000001106 0.000006101 9 7 -0.000000628 0.000002523 -0.000000765 10 6 -0.000000037 0.000000206 0.000000258 11 6 0.000000130 -0.000000430 -0.000001742 12 6 0.000000241 -0.000001369 0.000001640 13 6 -0.000000142 0.000000562 0.000000177 14 6 -0.000000146 0.000001198 -0.000003222 15 6 0.000000297 -0.000001261 -0.000001849 16 6 0.000000071 -0.000000851 0.000000127 17 6 -0.000000452 0.000002260 0.000000690 18 6 0.000000159 -0.000001417 -0.000002061 19 6 0.000000240 -0.000000431 0.000000132 20 6 -0.000000555 0.000002677 0.000000787 21 6 0.000000194 -0.000002026 0.000004611 22 6 0.000000751 -0.000003285 -0.000002337 23 6 -0.000000352 0.000001335 0.000000249 24 6 0.000000208 -0.000000591 -0.000001719 25 6 -0.000000307 0.000000397 0.000006141 26 6 0.000000341 -0.000001542 -0.000002072 27 6 -0.000000234 0.000001152 -0.000001133 28 6 0.000000143 -0.000000869 -0.000001577 29 6 -0.000000582 0.000001999 -0.000000961 30 6 -0.000000342 0.000001012 -0.000001252 31 6 0.000000166 0.000001953 -0.000001237 32 1 0.000000353 -0.000001488 -0.000002241 33 1 0.000000284 -0.000001629 0.000001636 34 1 0.000000515 -0.000002770 0.000001158 35 1 -0.000000377 0.000002314 -0.000002761 36 1 -0.000000271 0.000001799 -0.000003113 37 1 -0.000000065 0.000000801 -0.000004565 38 1 -0.000000407 0.000001813 0.000002090 39 1 -0.000000651 0.000003345 0.000000974 40 1 0.000000272 -0.000001540 -0.000000282 41 1 -0.000000827 0.000004064 0.000001087 42 1 0.000000510 -0.000003323 0.000004259 43 1 0.000000908 -0.000004338 -0.000002611 44 1 -0.000000425 0.000001431 0.000007039 45 1 0.000000634 -0.000002934 -0.000002617 46 1 -0.000000340 0.000001962 -0.000000784 47 1 0.000000396 -0.000001519 -0.000002185 48 1 -0.000000629 0.000003430 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007039 RMS 0.000001919 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 0.000000067 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 7.73D-12 DEPred=-2.98D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.06025005D-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: 0.35222 0.64778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 -0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 0.00000 1.90682 A27 2.14019 0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 -0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.543654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737057 2.564736 2 9 0 -3.544781 -1.107371 1.738453 3 9 0 -7.011337 -1.099631 -1.401434 4 8 0 -0.866042 0.263500 -1.274681 5 7 0 -2.120271 2.042329 0.700347 6 7 0 1.542527 -1.025595 0.240068 7 7 0 -1.828662 2.733634 -0.426307 8 7 0 -3.467610 3.764072 0.718067 9 7 0 8.636041 0.981124 -1.648132 10 6 0 -1.556168 -0.220552 -0.145395 11 6 0 -0.890701 -1.571302 0.260465 12 6 0 -1.423966 0.804104 1.004498 13 6 0 -3.034904 -0.459606 -0.480262 14 6 0 -0.808297 -2.532548 -0.929254 15 6 0 0.475833 -1.395607 0.874107 16 6 0 -3.959174 -0.888796 0.467912 17 6 0 -3.520963 -0.258232 -1.770971 18 6 0 2.648814 -0.981797 1.064797 19 6 0 -5.295036 -1.111726 0.193875 20 6 0 -4.854966 -0.468472 -2.098807 21 6 0 -3.099391 2.671296 1.364279 22 6 0 2.405623 -1.334658 2.360992 23 6 0 -5.718571 -0.891583 -1.105086 24 6 0 3.945441 -0.568351 0.497396 25 6 0 -2.664447 3.753310 -0.371635 26 6 0 5.125017 -0.624032 1.248536 27 6 0 4.006343 -0.107707 -0.821928 28 6 0 6.332198 -0.226164 0.702676 29 6 0 5.208929 0.291790 -1.378954 30 6 0 6.379054 0.234973 -0.616906 31 6 0 7.627767 0.647614 -1.187560 32 1 0 -1.534384 -2.011845 1.025330 33 1 0 -0.367364 1.031242 1.152879 34 1 0 -1.840876 0.414374 1.931304 35 1 0 -0.152128 -2.126598 -1.698679 36 1 0 -1.796696 -2.698727 -1.361677 37 1 0 -0.410318 -3.496102 -0.604040 38 1 0 -1.061907 1.216710 -1.353992 39 1 0 -2.822818 0.065063 -2.532457 40 1 0 -5.975420 -1.444178 0.967225 41 1 0 -5.224019 -0.310126 -3.104706 42 1 0 -3.501648 2.306737 2.298590 43 1 0 3.091893 -1.375260 3.193038 44 1 0 -2.689594 4.510794 -1.142051 45 1 0 5.107728 -0.987234 2.269403 46 1 0 3.094611 -0.066127 -1.404064 47 1 0 7.240170 -0.273737 1.292407 48 1 0 5.246062 0.648874 -2.401620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621144 4.258392 6.295938 0.000000 5 N 5.098843 3.609363 6.181579 2.939057 0.000000 6 N 2.557018 5.304012 8.710258 3.123690 4.800010 7 N 5.965144 4.731233 6.519579 2.783511 1.353620 8 N 7.173625 4.977761 6.380117 4.795122 2.186329 9 N 9.344852 12.814179 15.787046 9.536458 11.060730 10 C 3.868209 2.879221 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359761 2.392442 3.842351 12 C 3.690258 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420319 2.913773 14 C 3.907567 4.078741 6.383879 2.817896 5.030543 15 C 1.746420 4.122561 7.830927 3.028293 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468009 17 C 6.263104 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231388 9.970692 4.402060 5.658827 19 C 6.523386 2.334337 2.343256 4.864554 4.503744 20 C 7.400924 4.104795 2.352578 4.138415 4.649510 21 C 5.974323 3.823180 6.096916 4.213008 1.339807 22 C 1.715954 5.987196 10.143482 5.145486 5.886042 23 C 7.484980 3.585755 1.342516 4.990993 4.981485 24 C 3.981276 7.611451 11.132781 5.194478 6.606792 25 C 7.101049 5.371562 6.595982 4.028464 2.091107 26 C 4.702330 8.697071 12.431397 6.561032 7.739780 27 C 4.972724 8.035817 11.077410 4.907435 6.668986 28 C 6.075434 9.970159 13.536622 7.480934 8.751588 29 C 6.288949 9.396984 12.299246 6.075932 7.816972 30 C 6.760022 10.287473 13.479585 7.274950 8.788641 31 C 8.189624 11.681924 14.744557 8.502936 10.026647 32 H 2.768344 2.316962 6.059565 3.303623 4.109161 33 H 3.302323 3.874602 7.430176 2.594447 2.073587 34 H 3.426744 2.292639 6.335063 3.354312 2.059989 35 H 4.375191 4.935868 6.942029 2.530221 5.197005 36 H 4.777784 3.898591 5.454464 3.106199 5.180178 37 H 3.805488 4.584557 7.067699 3.846044 5.941345 38 H 5.231080 4.596655 6.384622 0.976351 2.453995 39 H 6.480285 4.487371 4.492150 2.334598 3.854111 40 H 6.918757 2.572204 2.608139 5.835071 5.204722 41 H 8.358690 5.187642 2.592095 4.761303 5.444789 42 H 5.873643 3.460022 6.132816 4.887689 2.128966 43 H 2.451548 6.799487 11.102270 6.189613 6.712680 44 H 8.037833 6.371218 7.086720 4.624114 3.132391 45 H 4.431611 8.669616 12.663309 7.057676 7.992756 46 H 4.903116 7.418971 10.158658 3.976452 6.005758 47 H 6.773650 10.826314 14.527365 8.519933 9.660878 48 H 7.111389 9.874387 12.421815 6.227064 8.113370 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609872 10.680550 12.642865 0.000000 10 C 3.224684 2.979997 4.502933 10.372240 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568225 2.435994 3.608314 10.405360 1.545851 13 C 4.668200 3.413900 4.411653 11.817384 1.534907 14 C 3.027308 5.387649 7.030863 10.102385 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508115 4.296592 4.685445 12.907891 2.568488 17 C 5.502005 3.690971 4.730442 12.220632 2.550360 18 C 1.380567 6.006297 7.749460 6.860024 4.441388 19 C 6.838261 5.214131 5.233323 14.207318 3.858552 20 C 6.834372 4.712670 5.270101 13.576144 3.841790 21 C 6.039723 2.196551 1.321868 12.233219 3.608801 22 C 2.310578 6.499938 7.949284 7.762347 4.818610 23 C 7.385861 5.360441 5.483232 14.486435 4.323989 24 C 2.459530 6.715400 8.589057 5.385711 5.549941 25 C 6.396150 1.319570 1.353749 11.705361 4.131713 26 C 3.743327 7.901435 9.662820 4.826437 6.836964 27 C 2.835620 6.502078 8.556999 4.827242 5.604637 28 C 4.877914 8.754121 10.581042 3.505928 7.933825 29 C 4.218914 7.509849 9.577920 3.506099 6.895702 30 C 5.071038 8.581738 10.544832 2.591169 7.962259 31 C 6.470540 9.713652 11.681228 1.157571 9.283560 32 H 3.325163 4.971259 6.098606 10.933563 2.140047 33 H 2.951522 2.743602 4.155592 9.429182 2.160037 34 H 4.047370 3.307180 3.916463 11.085998 2.190176 35 H 2.800501 5.296371 7.178654 9.321609 2.831436 36 H 4.063910 5.512393 6.991785 11.066406 2.771018 37 H 3.260296 6.391627 7.987811 10.147526 3.500365 38 H 3.788408 1.936381 4.070613 9.705267 1.941835 39 H 5.285137 3.541961 4.966320 11.529382 2.717359 40 H 7.564621 6.049103 5.785937 15.040510 4.718577 41 H 7.581923 5.288360 5.856420 13.996078 4.713669 42 H 6.386364 3.225862 2.150125 12.831888 4.018103 43 H 3.353033 7.361693 8.692830 7.728327 5.838061 44 H 7.104414 2.100426 2.150102 11.873697 4.966247 45 H 4.102478 8.320169 9.925622 5.627655 7.129275 46 H 2.456159 5.747459 7.889018 5.644798 4.820565 47 H 5.842589 9.707831 11.458199 3.488538 8.913231 48 H 4.847529 7.635432 9.765500 3.488565 7.219196 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818640 4.482314 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447540 5.913081 4.281668 2.220235 19 C 4.428747 4.394622 2.447022 4.838489 5.817751 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908804 2.534343 3.634425 6.131019 5.437112 22 C 3.915861 4.591310 6.199820 4.752888 2.436930 23 C 5.063109 5.076351 2.789100 5.180200 6.522415 24 C 4.944727 5.565188 7.049316 5.337736 3.586703 25 C 5.647762 3.482865 4.230568 6.577860 6.158293 26 C 6.169479 6.707332 8.342667 6.602228 4.727625 27 C 5.224435 5.801335 7.058309 5.391857 4.123072 28 C 7.360382 7.830110 9.444386 7.679145 5.974445 29 C 6.585157 7.066725 8.326645 6.662291 5.506885 30 C 7.541999 7.989992 9.440535 7.708095 6.303167 31 C 8.921023 9.314691 10.743312 9.019275 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829345 4.234780 3.124234 35 H 2.166123 4.184944 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781753 3.762083 39 H 3.769771 3.874664 2.128794 3.657340 4.961788 40 H 5.135176 5.076603 3.422168 5.610734 6.452108 41 H 5.629617 5.706792 3.420859 5.400959 7.035449 42 H 5.100018 2.872167 3.948737 6.410288 5.617549 43 H 4.949695 5.471043 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997884 45 H 6.352804 6.889985 8.610545 6.900634 4.854695 46 H 4.573721 5.193844 6.211215 4.641268 3.716932 47 H 8.298172 8.735668 10.428521 8.649614 6.869485 48 H 7.048102 7.490995 8.572908 6.996040 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770538 4.311572 6.817377 4.527909 4.993311 22 C 6.655312 7.304536 1.365202 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809536 1.474491 9.261414 9.175915 25 C 4.891861 4.334078 7.260531 5.559531 5.060133 26 C 9.121513 9.165381 2.508653 10.484639 10.527534 27 C 8.106987 7.588391 2.483274 9.410396 8.960099 28 C 10.315354 10.158973 3.777490 11.672003 11.535149 29 C 9.426494 8.755982 3.761400 10.713399 10.118210 30 C 10.455555 9.979251 4.268881 11.779445 11.353152 31 C 11.805013 11.200674 5.702461 13.114971 12.565613 32 H 2.729754 3.852396 4.308329 3.955253 4.813366 33 H 4.129991 4.489636 3.627315 5.458383 5.741182 34 H 2.885647 4.120915 4.780946 4.156785 5.109399 35 H 4.551908 3.852930 4.097883 5.573260 5.002616 36 H 3.361481 3.016063 5.347726 4.144478 3.856218 37 H 4.532273 4.639143 4.297096 5.493850 5.581735 38 H 4.018289 2.897634 4.945040 5.073154 4.216857 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711084 4.810485 7.082717 4.396812 5.373114 43 H 7.574992 8.343801 2.209195 8.910948 9.590540 44 H 5.775758 4.881631 7.971030 6.339223 5.513375 45 H 9.244661 9.555646 2.738131 10.608525 10.890621 46 H 7.344179 6.628526 2.670667 8.604235 7.990014 47 H 11.246484 11.188679 4.651205 12.611122 12.563064 48 H 9.763965 8.836362 4.628265 10.997775 10.167150 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064779 8.843786 0.000000 24 C 7.802336 2.535992 9.801304 0.000000 25 C 2.091251 7.685068 5.607197 7.944972 0.000000 26 C 8.860782 3.022855 11.099303 1.399540 9.080849 27 C 7.936864 3.768116 9.760563 1.398756 7.720729 28 C 9.888774 4.404175 12.203762 2.419884 9.895957 29 C 9.067279 4.948844 10.994800 2.420110 8.659495 30 C 9.985072 5.207664 12.159768 2.794542 9.706892 31 C 11.210668 6.617583 13.435053 4.228140 10.781500 32 H 4.949338 4.215001 4.827119 5.691298 6.038672 33 H 3.193499 3.840114 6.118094 4.646358 3.874323 34 H 2.645576 4.612645 5.095263 6.041797 4.138875 35 H 6.409981 4.863146 5.732618 4.903157 6.530399 36 H 6.161574 5.777407 4.325819 6.400530 6.584979 37 H 7.010149 4.625233 5.933980 5.362604 7.595333 38 H 3.695425 5.686330 5.117751 5.629175 3.157135 39 H 4.696115 7.296688 3.367186 7.442483 4.277546 40 H 5.036499 8.496850 2.160048 9.970521 6.306265 41 H 5.777089 9.441132 2.140363 9.854990 5.525632 42 H 1.080579 6.939705 5.170010 8.183494 3.150172 43 H 7.619118 1.079313 9.814891 2.940431 8.493796 44 H 3.135821 8.508927 6.193685 8.515233 1.080719 45 H 9.031106 2.725887 11.340417 2.160181 9.479163 46 H 7.315933 4.032310 8.856802 2.142823 6.987185 47 H 10.751042 5.063623 13.193130 3.402070 10.820702 48 H 9.376501 5.889395 11.147968 3.402579 8.736963 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143107 8.073158 7.520611 8.388541 33 H 5.737189 4.932178 6.831390 6.168631 7.019995 34 H 7.075884 6.484044 8.289690 7.789261 8.607718 35 H 6.228326 4.705049 7.171097 5.889970 7.028768 36 H 7.682947 6.378085 8.743799 7.617234 8.718036 37 H 6.505441 5.570959 7.606676 6.820891 7.747041 38 H 6.959850 5.265390 7.809261 6.338729 7.541552 39 H 8.828298 7.042244 9.714176 8.117323 9.400673 40 H 11.134248 10.228529 12.370569 11.558884 12.568295 41 H 11.231732 9.510606 12.167554 10.591833 11.879292 42 H 9.171226 8.481575 10.279448 9.667393 10.508120 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651398 8.140553 10.355410 8.957834 10.039860 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339481 3.261685 0.000000 34 H 9.971806 2.607924 1.776995 0.000000 35 H 8.275521 3.056800 4.260242 4.741855 0.000000 36 H 10.002440 2.497681 4.720026 4.531785 1.773557 37 H 9.062101 2.474144 4.856486 4.875069 1.772128 38 H 8.709879 4.038313 2.607909 3.470405 3.481984 39 H 10.552859 4.316417 4.532599 4.583819 3.554033 40 H 13.930735 4.477546 6.132900 4.634449 6.440766 41 H 13.029241 5.793656 6.596469 6.109988 5.567815 42 H 11.780060 4.913397 3.572573 2.544425 6.844845 43 H 6.622372 5.148460 4.681876 5.396941 5.917523 44 H 11.016994 6.969710 4.771449 5.191000 7.127660 45 H 4.579729 6.834852 5.941170 7.096613 6.686546 46 H 4.594104 5.578116 4.441559 5.976169 3.856638 47 H 2.673828 8.949031 7.719911 9.129463 8.186926 48 H 2.673286 8.049712 6.655165 8.309869 6.110469 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172095 4.713899 2.411613 0.000000 40 H 4.945646 6.135929 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293169 42 H 6.431103 7.187108 4.525688 5.368885 4.686303 43 H 6.811409 5.584018 6.681905 8.357011 9.336763 44 H 7.267922 8.342358 3.680390 4.659989 7.120912 45 H 7.986551 6.708198 7.486705 9.330528 11.168734 46 H 5.554931 4.968833 4.350267 6.025484 9.475627 47 H 9.725723 8.515287 8.840212 10.770706 13.271303 48 H 7.866915 7.239251 6.419536 8.091031 11.901750 41 42 43 44 45 41 H 0.000000 42 H 6.245810 0.000000 43 H 10.485728 7.604730 0.000000 44 H 5.789352 4.165970 9.320097 0.000000 45 H 11.665527 9.218050 2.251057 10.132352 0.000000 46 H 8.494194 7.927848 4.779873 7.380642 4.288990 47 H 13.217109 11.093148 4.694034 11.287982 2.451716 48 H 10.537392 10.067916 6.327540 8.914908 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715606486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1365 249. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000768 -0.000003581 -0.000002461 2 9 0.000000557 -0.000002547 -0.000000366 3 9 -0.000000335 0.000001678 0.000000472 4 8 -0.000000294 0.000001757 0.000000721 5 7 -0.000000065 -0.000000944 0.000003581 6 7 0.000000094 -0.000000347 -0.000001702 7 7 -0.000000084 0.000000514 0.000004289 8 7 0.000000068 -0.000001293 0.000006440 9 7 -0.000000487 0.000002490 -0.000000832 10 6 -0.000000049 0.000000081 0.000000197 11 6 0.000000116 -0.000000414 -0.000001923 12 6 0.000000267 -0.000001576 0.000001629 13 6 -0.000000099 0.000000529 0.000000377 14 6 -0.000000205 0.000001251 -0.000003138 15 6 0.000000236 -0.000001158 -0.000001876 16 6 0.000000149 -0.000000781 -0.000000225 17 6 -0.000000453 0.000002294 0.000000723 18 6 0.000000407 -0.000001446 -0.000001912 19 6 0.000000032 -0.000000473 -0.000000041 20 6 -0.000000564 0.000002708 0.000000770 21 6 0.000000265 -0.000001958 0.000004652 22 6 0.000000638 -0.000003118 -0.000002361 23 6 -0.000000233 0.000001301 0.000000491 24 6 0.000000181 -0.000000589 -0.000001691 25 6 -0.000000163 0.000000389 0.000005870 26 6 0.000000337 -0.000001568 -0.000002132 27 6 -0.000000199 0.000001234 -0.000001104 28 6 0.000000186 -0.000000794 -0.000001952 29 6 -0.000000339 0.000002072 -0.000000837 30 6 -0.000000191 0.000001002 -0.000001242 31 6 -0.000000352 0.000001873 -0.000000998 32 1 0.000000331 -0.000001499 -0.000002232 33 1 0.000000254 -0.000001604 0.000001624 34 1 0.000000500 -0.000002727 0.000001207 35 1 -0.000000395 0.000002293 -0.000002750 36 1 -0.000000272 0.000001781 -0.000003113 37 1 -0.000000041 0.000000780 -0.000004586 38 1 -0.000000380 0.000001779 0.000002059 39 1 -0.000000706 0.000003360 0.000000953 40 1 0.000000325 -0.000001554 -0.000000275 41 1 -0.000000811 0.000004080 0.000001077 42 1 0.000000580 -0.000003273 0.000004154 43 1 0.000000898 -0.000004330 -0.000002598 44 1 -0.000000459 0.000001481 0.000007028 45 1 0.000000650 -0.000003018 -0.000002598 46 1 -0.000000373 0.000002019 -0.000000799 47 1 0.000000368 -0.000001604 -0.000002183 48 1 -0.000000661 0.000003450 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007028 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -3.41D-11 DEPred=-3.54D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.64451637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74426 0.25574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -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 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.644602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737051 2.564737 2 9 0 -3.544779 -1.107369 1.738453 3 9 0 -7.011337 -1.099634 -1.401433 4 8 0 -0.866042 0.263502 -1.274682 5 7 0 -2.120273 2.042330 0.700346 6 7 0 1.542528 -1.025594 0.240069 7 7 0 -1.828667 2.733634 -0.426309 8 7 0 -3.467615 3.764070 0.718065 9 7 0 8.636044 0.981118 -1.648131 10 6 0 -1.556168 -0.220551 -0.145396 11 6 0 -0.890701 -1.571300 0.260464 12 6 0 -1.423966 0.804106 1.004497 13 6 0 -3.034903 -0.459606 -0.480262 14 6 0 -0.808296 -2.532546 -0.929253 15 6 0 0.475834 -1.395604 0.874108 16 6 0 -3.959173 -0.888796 0.467912 17 6 0 -3.520964 -0.258233 -1.770972 18 6 0 2.648814 -0.981795 1.064797 19 6 0 -5.295035 -1.111727 0.193876 20 6 0 -4.854966 -0.468475 -2.098807 21 6 0 -3.099394 2.671296 1.364279 22 6 0 2.405623 -1.334652 2.360994 23 6 0 -5.718571 -0.891585 -1.105085 24 6 0 3.945442 -0.568351 0.497396 25 6 0 -2.664453 3.753309 -0.371637 26 6 0 5.125020 -0.624042 1.248534 27 6 0 4.006343 -0.107699 -0.821925 28 6 0 6.332201 -0.226176 0.702673 29 6 0 5.208930 0.291797 -1.378950 30 6 0 6.379056 0.234970 -0.616905 31 6 0 7.627769 0.647610 -1.187559 32 1 0 -1.534384 -2.011843 1.025330 33 1 0 -0.367365 1.031246 1.152877 34 1 0 -1.840875 0.414376 1.931304 35 1 0 -0.152127 -2.126597 -1.698679 36 1 0 -1.796695 -2.698726 -1.361676 37 1 0 -0.410316 -3.496100 -0.604039 38 1 0 -1.061908 1.216711 -1.353994 39 1 0 -2.822819 0.065061 -2.532458 40 1 0 -5.975418 -1.444179 0.967227 41 1 0 -5.224020 -0.310130 -3.104706 42 1 0 -3.501650 2.306737 2.298590 43 1 0 3.091892 -1.375252 3.193040 44 1 0 -2.689603 4.510792 -1.142053 45 1 0 5.107731 -0.987252 2.269398 46 1 0 3.094611 -0.066110 -1.404059 47 1 0 7.240175 -0.273758 1.292403 48 1 0 5.246063 0.648888 -2.401614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621143 4.258392 6.295939 0.000000 5 N 5.098841 3.609361 6.181578 2.939057 0.000000 6 N 2.557018 5.304011 8.710259 3.123691 4.800013 7 N 5.965143 4.731231 6.519577 2.783512 1.353620 8 N 7.173623 4.977757 6.380114 4.795123 2.186329 9 N 9.344852 12.814179 15.787049 9.536460 11.060736 10 C 3.868209 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359761 2.392442 3.842351 12 C 3.690256 2.947928 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913772 14 C 3.907568 4.078741 6.383878 2.817897 5.030543 15 C 1.746420 4.122560 7.830926 3.028293 4.311537 16 C 5.224231 1.354168 3.585332 3.732543 3.468007 17 C 6.263104 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231387 9.970692 4.402061 5.658829 19 C 6.523384 2.334337 2.343256 4.864555 4.503742 20 C 7.400923 4.104795 2.352578 4.138416 4.649510 21 C 5.974321 3.823177 6.096915 4.213009 1.339807 22 C 1.715954 5.987194 10.143481 5.145486 5.886042 23 C 7.484979 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611451 11.132781 5.194480 6.606796 25 C 7.101048 5.371559 6.595978 4.028464 2.091107 26 C 4.702330 8.697071 12.431398 6.561035 7.739788 27 C 4.972724 8.035815 11.077411 4.907435 6.668985 28 C 6.075434 9.970159 13.536624 7.480937 8.751596 29 C 6.288949 9.396983 12.299248 6.075932 7.816972 30 C 6.760022 10.287472 13.479587 7.274952 8.788646 31 C 8.189624 11.681924 14.744559 8.502938 10.026653 32 H 2.768344 2.316961 6.059564 3.303623 4.109160 33 H 3.302323 3.874602 7.430175 2.594446 2.073587 34 H 3.426740 2.292638 6.335063 3.354312 2.059989 35 H 4.375192 4.935868 6.942029 2.530221 5.197005 36 H 4.777785 3.898591 5.454463 3.106200 5.180178 37 H 3.805489 4.584557 7.067698 3.846044 5.941345 38 H 5.231080 4.596654 6.384623 0.976351 2.453996 39 H 6.480285 4.487371 4.492150 2.334600 3.854113 40 H 6.918754 2.572204 2.608139 5.835071 5.204720 41 H 8.358689 5.187642 2.592095 4.761304 5.444789 42 H 5.873639 3.460019 6.132816 4.887689 2.128966 43 H 2.451548 6.799485 11.102269 6.189612 6.712679 44 H 8.037832 6.371215 7.086715 4.624115 3.132391 45 H 4.431611 8.669617 12.663310 7.057680 7.992768 46 H 4.903116 7.418969 10.158659 3.976450 6.005752 47 H 6.773650 10.826315 14.527367 8.519937 9.660889 48 H 7.111389 9.874386 12.421817 6.227064 8.113368 6 7 8 9 10 6 N 0.000000 7 N 5.093212 0.000000 8 N 6.947726 2.248898 0.000000 9 N 7.609872 10.680559 12.642875 0.000000 10 C 3.224685 2.979996 4.502933 10.372242 0.000000 11 C 2.493755 4.459136 5.942732 10.045717 1.559517 12 C 3.568226 2.435994 3.608314 10.405363 1.545851 13 C 4.668200 3.413898 4.411652 11.817386 1.534907 14 C 3.027308 5.387649 7.030862 10.102384 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559134 16 C 5.508116 4.296590 4.685442 12.907893 2.568488 17 C 5.502006 3.690970 4.730442 12.220635 2.550360 18 C 1.380567 6.006301 7.749463 6.860023 4.441389 19 C 6.838261 5.214129 5.233320 14.207320 3.858552 20 C 6.834373 4.712668 5.270100 13.576148 3.841790 21 C 6.039725 2.196551 1.321868 12.233225 3.608800 22 C 2.310578 6.499940 7.949283 7.762346 4.818609 23 C 7.385861 5.360439 5.483230 14.486437 4.323989 24 C 2.459530 6.715406 8.589062 5.385711 5.549943 25 C 6.396154 1.319570 1.353749 11.705371 4.131712 26 C 3.743326 7.901446 9.662831 4.826437 6.836967 27 C 2.835621 6.502079 8.556999 4.827242 5.604637 28 C 4.877913 8.754133 10.581054 3.505928 7.933827 29 C 4.218915 7.509851 9.577922 3.506099 6.895702 30 C 5.071038 8.581746 10.544839 2.591169 7.962261 31 C 6.470540 9.713660 11.681237 1.157571 9.283562 32 H 3.325163 4.971258 6.098604 10.933563 2.140047 33 H 2.951525 2.743602 4.155591 9.429185 2.160037 34 H 4.047371 3.307180 3.916463 11.086000 2.190176 35 H 2.800501 5.296372 7.178654 9.321609 2.831436 36 H 4.063910 5.512393 6.991783 11.066406 2.771018 37 H 3.260295 6.391627 7.987810 10.147524 3.500365 38 H 3.788410 1.936382 4.070614 9.705271 1.941835 39 H 5.285139 3.541961 4.966320 11.529386 2.717360 40 H 7.564621 6.049100 5.785933 15.040511 4.718577 41 H 7.581924 5.288359 5.856420 13.996082 4.713669 42 H 6.386365 3.225862 2.150125 12.831893 4.018103 43 H 3.353033 7.361694 8.692829 7.728327 5.838061 44 H 7.104418 2.100426 2.150102 11.873710 4.966246 45 H 4.102477 8.320183 9.925636 5.627655 7.129278 46 H 2.456160 5.747454 7.889012 5.644797 4.820563 47 H 5.842589 9.707845 11.458215 3.488538 8.913234 48 H 4.847530 7.635431 9.765498 3.488565 7.219196 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818640 4.482313 17 C 3.573396 3.637196 1.393821 3.638620 4.925896 18 C 3.677313 4.447541 5.913082 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838489 5.817751 20 C 4.743183 4.798095 2.435651 4.690819 6.173752 21 C 4.908803 2.534343 3.634424 6.131019 5.437112 22 C 3.915862 4.591309 6.199820 4.752888 2.436930 23 C 5.063108 5.076351 2.789100 5.180200 6.522414 24 C 4.944727 5.565190 7.049317 5.337735 3.586704 25 C 5.647761 3.482865 4.230566 6.577859 6.158294 26 C 6.169479 6.707338 8.342669 6.602225 4.727624 27 C 5.224436 5.801333 7.058309 5.391860 4.123072 28 C 7.360381 7.830115 9.444388 7.679142 5.974444 29 C 6.585158 7.066724 8.326646 6.662293 5.506886 30 C 7.541999 7.989995 9.440537 7.708095 6.303167 31 C 8.921024 9.314694 10.743314 9.019274 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124233 35 H 2.166123 4.184944 3.545955 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781753 3.762084 39 H 3.769771 3.874665 2.128794 3.657339 4.961789 40 H 5.135175 5.076602 3.422168 5.610734 6.452107 41 H 5.629616 5.706793 3.420859 5.400958 7.035449 42 H 5.100017 2.872167 3.948737 6.410287 5.617548 43 H 4.949695 5.471042 7.202026 5.791727 3.495944 44 H 6.495764 4.466434 5.026137 7.293368 6.997886 45 H 6.352803 6.889993 8.610548 6.900628 4.854694 46 H 4.573723 5.193838 6.211214 4.641274 3.716933 47 H 8.298171 8.735675 10.428524 8.649610 6.869484 48 H 7.048103 7.490993 8.572908 6.996044 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770536 4.311573 6.817379 4.527907 4.993311 22 C 6.655311 7.304536 1.365202 8.002888 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809538 1.474491 9.261414 9.175916 25 C 4.891858 4.334077 7.260535 5.559527 5.060131 26 C 9.121514 9.165384 2.508653 10.484640 10.527536 27 C 8.106987 7.588392 2.483274 9.410396 8.960100 28 C 10.315355 10.158976 3.777490 11.672004 11.535151 29 C 9.426495 8.755984 3.761400 10.713400 10.118212 30 C 10.455556 9.979254 4.268880 11.779446 11.353155 31 C 11.805014 11.200677 5.702461 13.114972 12.565616 32 H 2.729753 3.852395 4.308329 3.955252 4.813365 33 H 4.129990 4.489636 3.627317 5.458383 5.741182 34 H 2.885647 4.120916 4.780946 4.156785 5.109399 35 H 4.551908 3.852930 4.097883 5.573260 5.002616 36 H 3.361480 3.016062 5.347726 4.144477 3.856217 37 H 4.532273 4.639142 4.297095 5.493849 5.581735 38 H 4.018288 2.897634 4.945042 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711083 4.810486 7.082718 4.396811 5.373115 43 H 7.574990 8.343801 2.209195 8.910947 9.590540 44 H 5.775754 4.881629 7.971035 6.339219 5.513372 45 H 9.244662 9.555649 2.738131 10.608525 10.890623 46 H 7.344178 6.628526 2.670667 8.604235 7.990016 47 H 11.246486 11.188682 4.651205 12.611123 12.563067 48 H 9.763965 8.836364 4.628265 10.997776 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064777 8.843785 0.000000 24 C 7.802340 2.535992 9.801305 0.000000 25 C 2.091251 7.685069 5.607194 7.944979 0.000000 26 C 8.860791 3.022855 11.099304 1.399540 9.080862 27 C 7.936863 3.768115 9.760564 1.398756 7.720730 28 C 9.888783 4.404175 12.203764 2.419884 9.895970 29 C 9.067279 4.948843 10.994801 2.420110 8.659498 30 C 9.985078 5.207664 12.159770 2.794542 9.706901 31 C 11.210674 6.617583 13.435055 4.228140 10.781509 32 H 4.949336 4.215001 4.827118 5.691298 6.038671 33 H 3.193499 3.840115 6.118094 4.646361 3.874323 34 H 2.645576 4.612643 5.095264 6.041797 4.138875 35 H 6.409981 4.863147 5.732617 4.903158 6.530399 36 H 6.161573 5.777407 4.325819 6.400530 6.584978 37 H 7.010149 4.625234 5.933979 5.362603 7.595333 38 H 3.695426 5.686331 5.117751 5.629179 3.157136 39 H 4.696117 7.296689 3.367186 7.442486 4.277546 40 H 5.036497 8.496848 2.160048 9.970521 6.306261 41 H 5.777090 9.441131 2.140363 9.854992 5.525630 42 H 1.080579 6.939703 5.170010 8.183496 3.150172 43 H 7.619117 1.079313 9.814890 2.940431 8.493796 44 H 3.135821 8.508929 6.193681 8.515240 1.080719 45 H 9.031118 2.725888 11.340418 2.160181 9.479179 46 H 7.315926 4.032310 8.856803 2.142823 6.987180 47 H 10.751055 5.063623 13.193132 3.402070 10.820719 48 H 9.376499 5.889394 11.147970 3.402579 8.736962 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143107 8.073157 7.520611 8.388541 33 H 5.737196 4.932176 6.831396 6.168630 7.019998 34 H 7.075887 6.484042 8.289693 7.789259 8.607719 35 H 6.228324 4.705053 7.171095 5.889973 7.028768 36 H 7.682945 6.378088 8.743797 7.617237 8.718036 37 H 6.505435 5.570962 7.606671 6.820893 7.747039 38 H 6.959856 5.265390 7.809267 6.338730 7.541556 39 H 8.828302 7.042246 9.714180 8.117326 9.400677 40 H 11.134248 10.228529 12.370570 11.558884 12.568295 41 H 11.231735 9.510608 12.167556 10.591836 11.879295 42 H 9.171233 8.481572 10.279456 9.667393 10.508124 43 H 2.911877 4.308464 4.245221 5.306976 5.283365 44 H 9.651412 8.140555 10.355425 8.957838 10.039871 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339484 3.261685 0.000000 34 H 9.971807 2.607924 1.776995 0.000000 35 H 8.275521 3.056800 4.260243 4.741855 0.000000 36 H 10.002440 2.497681 4.720026 4.531785 1.773557 37 H 9.062099 2.474144 4.856487 4.875068 1.772128 38 H 8.709884 4.038313 2.607909 3.470405 3.481984 39 H 10.552863 4.316416 4.532600 4.583820 3.554032 40 H 13.930735 4.477544 6.132899 4.634449 6.440766 41 H 13.029244 5.793655 6.596469 6.109989 5.567814 42 H 11.780064 4.913396 3.572573 2.544425 6.844845 43 H 6.622371 5.148460 4.681876 5.396939 5.917525 44 H 11.017006 6.969709 4.771450 5.191000 7.127660 45 H 4.579729 6.834850 5.941181 7.096619 6.686542 46 H 4.594104 5.578117 4.441552 5.976164 3.856645 47 H 2.673828 8.949030 7.719920 9.129468 8.186923 48 H 2.673286 8.049713 6.655161 8.309866 6.110473 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172094 4.713899 2.411615 0.000000 40 H 4.945645 6.135928 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766488 2.496798 4.293169 42 H 6.431102 7.187108 4.525689 5.368887 4.686302 43 H 6.811410 5.584019 6.681905 8.357012 9.336761 44 H 7.267920 8.342358 3.680391 4.659989 7.120907 45 H 7.986546 6.708189 7.486713 9.330531 11.168734 46 H 5.554937 4.968840 4.350263 6.025485 9.475626 47 H 9.725719 8.515280 8.840220 10.770711 13.271304 48 H 7.866919 7.239256 6.419535 8.091034 11.901750 41 42 43 44 45 41 H 0.000000 42 H 6.245811 0.000000 43 H 10.485728 7.604727 0.000000 44 H 5.789349 4.165970 9.320099 0.000000 45 H 11.665529 9.218061 2.251059 10.132369 0.000000 46 H 8.494196 7.927841 4.779872 7.380638 4.288990 47 H 13.217111 11.093158 4.694035 11.288002 2.451716 48 H 10.537395 10.067912 6.327539 8.914908 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715602389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3488 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000772 -0.000003540 -0.000002454 2 9 0.000000517 -0.000002564 -0.000000363 3 9 -0.000000335 0.000001684 0.000000474 4 8 -0.000000353 0.000001696 0.000000733 5 7 -0.000000054 -0.000001021 0.000003702 6 7 0.000000144 -0.000000273 -0.000001748 7 7 -0.000000123 0.000000511 0.000004226 8 7 0.000000093 -0.000001261 0.000006409 9 7 -0.000000495 0.000002518 -0.000000821 10 6 -0.000000039 0.000000087 0.000000186 11 6 0.000000079 -0.000000421 -0.000001851 12 6 0.000000288 -0.000001531 0.000001598 13 6 -0.000000114 0.000000524 0.000000325 14 6 -0.000000164 0.000001240 -0.000003138 15 6 0.000000227 -0.000001257 -0.000001897 16 6 0.000000115 -0.000000762 -0.000000239 17 6 -0.000000435 0.000002297 0.000000757 18 6 0.000000352 -0.000001370 -0.000001900 19 6 0.000000102 -0.000000467 0.000000017 20 6 -0.000000539 0.000002715 0.000000768 21 6 0.000000244 -0.000001946 0.000004553 22 6 0.000000655 -0.000003236 -0.000002376 23 6 -0.000000263 0.000001292 0.000000457 24 6 0.000000165 -0.000000586 -0.000001715 25 6 -0.000000195 0.000000471 0.000005938 26 6 0.000000319 -0.000001566 -0.000002106 27 6 -0.000000211 0.000001197 -0.000001084 28 6 0.000000186 -0.000000761 -0.000001839 29 6 -0.000000383 0.000002002 -0.000000899 30 6 -0.000000207 0.000001011 -0.000001246 31 6 -0.000000258 0.000001869 -0.000001055 32 1 0.000000358 -0.000001494 -0.000002234 33 1 0.000000294 -0.000001623 0.000001638 34 1 0.000000508 -0.000002731 0.000001182 35 1 -0.000000384 0.000002300 -0.000002765 36 1 -0.000000263 0.000001792 -0.000003106 37 1 -0.000000044 0.000000785 -0.000004583 38 1 -0.000000402 0.000001787 0.000002079 39 1 -0.000000678 0.000003373 0.000000959 40 1 0.000000312 -0.000001552 -0.000000278 41 1 -0.000000818 0.000004082 0.000001080 42 1 0.000000580 -0.000003284 0.000004151 43 1 0.000000896 -0.000004338 -0.000002605 44 1 -0.000000437 0.000001466 0.000007050 45 1 0.000000638 -0.000002954 -0.000002595 46 1 -0.000000362 0.000001966 -0.000000811 47 1 0.000000359 -0.000001537 -0.000002176 48 1 -0.000000647 0.000003412 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000001920 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 0.000000059 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -3.55D-11 DEPred=-3.64D-12 R= 9.73D+00 Trust test= 9.73D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.88008225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30192 0.69808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62614 0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.425213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737051 2.564736 2 9 0 -3.544779 -1.107374 1.738451 3 9 0 -7.011337 -1.099634 -1.401433 4 8 0 -0.866043 0.263502 -1.274682 5 7 0 -2.120273 2.042329 0.700347 6 7 0 1.542528 -1.025594 0.240068 7 7 0 -1.828666 2.733634 -0.426307 8 7 0 -3.467611 3.764072 0.718070 9 7 0 8.636044 0.981116 -1.648132 10 6 0 -1.556169 -0.220551 -0.145396 11 6 0 -0.890701 -1.571300 0.260463 12 6 0 -1.423967 0.804105 1.004497 13 6 0 -3.034904 -0.459607 -0.480263 14 6 0 -0.808296 -2.532546 -0.929255 15 6 0 0.475833 -1.395604 0.874107 16 6 0 -3.959173 -0.888798 0.467911 17 6 0 -3.520965 -0.258231 -1.770972 18 6 0 2.648814 -0.981794 1.064797 19 6 0 -5.295035 -1.111730 0.193875 20 6 0 -4.854967 -0.468473 -2.098807 21 6 0 -3.099391 2.671297 1.364281 22 6 0 2.405622 -1.334652 2.360993 23 6 0 -5.718571 -0.891585 -1.105086 24 6 0 3.945442 -0.568350 0.497396 25 6 0 -2.664450 3.753311 -0.371634 26 6 0 5.125018 -0.624033 1.248536 27 6 0 4.006344 -0.107707 -0.821928 28 6 0 6.332199 -0.226167 0.702676 29 6 0 5.208931 0.291789 -1.378954 30 6 0 6.379056 0.234970 -0.616905 31 6 0 7.627769 0.647609 -1.187559 32 1 0 -1.534384 -2.011844 1.025328 33 1 0 -0.367366 1.031244 1.152878 34 1 0 -1.840877 0.414375 1.931304 35 1 0 -0.152128 -2.126596 -1.698681 36 1 0 -1.796695 -2.698726 -1.361678 37 1 0 -0.410316 -3.496100 -0.604042 38 1 0 -1.061909 1.216712 -1.353993 39 1 0 -2.822821 0.065065 -2.532458 40 1 0 -5.975418 -1.444183 0.967226 41 1 0 -5.224022 -0.310126 -3.104705 42 1 0 -3.501648 2.306737 2.298592 43 1 0 3.091891 -1.375252 3.193040 44 1 0 -2.689599 4.510795 -1.142049 45 1 0 5.107728 -0.987236 2.269403 46 1 0 3.094613 -0.066125 -1.404064 47 1 0 7.240172 -0.273742 1.292408 48 1 0 5.246065 0.648872 -2.401620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621143 4.258392 6.295939 0.000000 5 N 5.098840 3.609364 6.181579 2.939057 0.000000 6 N 2.557018 5.304011 8.710259 3.123691 4.800012 7 N 5.965142 4.731233 6.519578 2.783511 1.353620 8 N 7.173621 4.977763 6.380120 4.795124 2.186329 9 N 9.344852 12.814179 15.787049 9.536461 11.060736 10 C 3.868208 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690255 2.947929 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913773 14 C 3.907569 4.078739 6.383879 2.817897 5.030544 15 C 1.746420 4.122559 7.830926 3.028293 4.311537 16 C 5.224230 1.354168 3.585332 3.732543 3.468009 17 C 6.263104 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231386 9.970692 4.402061 5.658828 19 C 6.523384 2.334337 2.343256 4.864555 4.503744 20 C 7.400923 4.104795 2.352578 4.138416 4.649510 21 C 5.974319 3.823183 6.096918 4.213009 1.339807 22 C 1.715954 5.987193 10.143481 5.145485 5.886040 23 C 7.484979 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611450 11.132782 5.194480 6.606794 25 C 7.101046 5.371564 6.595983 4.028465 2.091107 26 C 4.702330 8.697069 12.431398 6.561033 7.739783 27 C 4.972725 8.035816 11.077412 4.907437 6.668989 28 C 6.075434 9.970158 13.536624 7.480936 8.751592 29 C 6.288949 9.396984 12.299249 6.075934 7.816976 30 C 6.760022 10.287472 13.479587 7.274953 8.788645 31 C 8.189624 11.681924 14.744560 8.502939 10.026653 32 H 2.768344 2.316959 6.059564 3.303623 4.109161 33 H 3.302321 3.874602 7.430175 2.594447 2.073587 34 H 3.426740 2.292639 6.335063 3.354312 2.059989 35 H 4.375193 4.935866 6.942029 2.530221 5.197006 36 H 4.777785 3.898589 5.454464 3.106200 5.180179 37 H 3.805490 4.584555 7.067699 3.846044 5.941345 38 H 5.231079 4.596655 6.384623 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854111 40 H 6.918753 2.572204 2.608139 5.835071 5.204722 41 H 8.358690 5.187642 2.592095 4.761304 5.444789 42 H 5.873638 3.460025 6.132819 4.887690 2.128966 43 H 2.451548 6.799483 11.102269 6.189612 6.712677 44 H 8.037830 6.371219 7.086721 4.624115 3.132391 45 H 4.431611 8.669614 12.663309 7.057678 7.992759 46 H 4.903116 7.418971 10.158660 3.976454 6.005761 47 H 6.773650 10.826313 14.527367 8.519935 9.660882 48 H 7.111389 9.874388 12.421818 6.227067 8.113375 6 7 8 9 10 6 N 0.000000 7 N 5.093211 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609872 10.680558 12.642872 0.000000 10 C 3.224685 2.979996 4.502934 10.372243 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568226 2.435994 3.608314 10.405363 1.545851 13 C 4.668201 3.413899 4.411655 11.817386 1.534907 14 C 3.027308 5.387650 7.030864 10.102384 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559134 16 C 5.508115 4.296592 4.685447 12.907893 2.568488 17 C 5.502007 3.690970 4.730444 12.220635 2.550360 18 C 1.380567 6.006299 7.749460 6.860023 4.441389 19 C 6.838261 5.214131 5.233326 14.207320 3.858552 20 C 6.834374 4.712669 5.270103 13.576148 3.841790 21 C 6.039724 2.196551 1.321868 12.233224 3.608801 22 C 2.310578 6.499937 7.949280 7.762346 4.818609 23 C 7.385862 5.360441 5.483235 14.486438 4.323989 24 C 2.459530 6.715404 8.589059 5.385711 5.549943 25 C 6.396153 1.319570 1.353749 11.705369 4.131713 26 C 3.743327 7.901440 9.662823 4.826437 6.836966 27 C 2.835621 6.502083 8.557002 4.827242 5.604639 28 C 4.877913 8.754127 10.581046 3.505928 7.933826 29 C 4.218914 7.509855 9.577925 3.506099 6.895704 30 C 5.071038 8.581745 10.544837 2.591169 7.962261 31 C 6.470540 9.713659 11.681234 1.157571 9.283562 32 H 3.325163 4.971259 6.098606 10.933563 2.140047 33 H 2.951524 2.743602 4.155591 9.429186 2.160037 34 H 4.047371 3.307180 3.916462 11.086001 2.190176 35 H 2.800502 5.296372 7.178655 9.321609 2.831436 36 H 4.063910 5.512393 6.991786 11.066405 2.771018 37 H 3.260295 6.391627 7.987812 10.147523 3.500365 38 H 3.788410 1.936382 4.070614 9.705272 1.941835 39 H 5.285140 3.541960 4.966321 11.529387 2.717360 40 H 7.564620 6.049103 5.785940 15.040511 4.718577 41 H 7.581925 5.288358 5.856422 13.996083 4.713669 42 H 6.386365 3.225862 2.150125 12.831892 4.018104 43 H 3.353033 7.361691 8.692825 7.728327 5.838060 44 H 7.104417 2.100426 2.150102 11.873708 4.966248 45 H 4.102478 8.320173 9.925624 5.627655 7.129276 46 H 2.456160 5.747463 7.889021 5.644797 4.820567 47 H 5.842589 9.707837 11.458204 3.488538 8.913233 48 H 4.847529 7.635438 9.765505 3.488565 7.219199 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818639 4.482313 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677314 4.447540 5.913082 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838488 5.817750 20 C 4.743184 4.798095 2.435651 4.690821 6.173753 21 C 4.908804 2.534343 3.634427 6.131020 5.437112 22 C 3.915862 4.591308 6.199819 4.752889 2.436930 23 C 5.063109 5.076350 2.789100 5.180200 6.522414 24 C 4.944727 5.565190 7.049317 5.337736 3.586704 25 C 5.647762 3.482865 4.230568 6.577860 6.158293 26 C 6.169479 6.707334 8.342668 6.602228 4.727625 27 C 5.224436 5.801337 7.058311 5.391857 4.123072 28 C 7.360382 7.830113 9.444387 7.679144 5.974444 29 C 6.585157 7.066728 8.326647 6.662290 5.506885 30 C 7.541999 7.989995 9.440537 7.708095 6.303167 31 C 8.921024 9.314694 10.743314 9.019274 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829346 4.234780 3.124233 35 H 2.166123 4.184944 3.545955 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781753 3.762084 39 H 3.769773 3.874664 2.128794 3.657342 4.961789 40 H 5.135175 5.076603 3.422168 5.610733 6.452106 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100018 2.872167 3.948739 6.410289 5.617548 43 H 4.949695 5.471041 7.202026 5.791727 3.495944 44 H 6.495764 4.466434 5.026140 7.293369 6.997885 45 H 6.352804 6.889987 8.610546 6.900633 4.854695 46 H 4.573722 5.193846 6.211217 4.641269 3.716932 47 H 8.298172 8.735671 10.428523 8.649613 6.869485 48 H 7.048103 7.490999 8.572910 6.996040 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770541 4.311574 6.817377 4.527912 4.993313 22 C 6.655310 7.304536 1.365202 8.002887 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809539 1.474491 9.261414 9.175917 25 C 4.891862 4.334078 7.260532 5.559532 5.060133 26 C 9.121513 9.165384 2.508653 10.484639 10.527536 27 C 8.106988 7.588394 2.483274 9.410397 8.960101 28 C 10.315354 10.158976 3.777490 11.672003 11.535151 29 C 9.426496 8.755985 3.761400 10.713401 10.118213 30 C 10.455556 9.979254 4.268880 11.779446 11.353155 31 C 11.805014 11.200678 5.702461 13.114972 12.565617 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627316 5.458383 5.741182 34 H 2.885647 4.120915 4.780946 4.156785 5.109398 35 H 4.551907 3.852931 4.097884 5.573259 5.002617 36 H 3.361480 3.016065 5.347727 4.144477 3.856219 37 H 4.532272 4.639144 4.297096 5.493849 5.581736 38 H 4.018289 2.897634 4.945042 5.073154 4.216857 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711087 4.810487 7.082716 4.396815 5.373116 43 H 7.574990 8.343801 2.209195 8.910946 9.590540 44 H 5.775759 4.881631 7.971032 6.339225 5.513375 45 H 9.244661 9.555648 2.738131 10.608524 10.890623 46 H 7.344180 6.628529 2.670667 8.604237 7.990018 47 H 11.246484 11.188681 4.651205 12.611122 12.563067 48 H 9.763967 8.836366 4.628265 10.997777 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064781 8.843784 0.000000 24 C 7.802338 2.535992 9.801305 0.000000 25 C 2.091251 7.685066 5.607198 7.944976 0.000000 26 C 8.860784 3.022855 11.099304 1.399540 9.080854 27 C 7.936867 3.768116 9.760565 1.398756 7.720733 28 C 9.888777 4.404175 12.203764 2.419884 9.895963 29 C 9.067283 4.948843 10.994803 2.420110 8.659501 30 C 9.985076 5.207664 12.159771 2.794542 9.706899 31 C 11.210672 6.617583 13.435056 4.228140 10.781507 32 H 4.949338 4.215001 4.827118 5.691298 6.038672 33 H 3.193498 3.840113 6.118094 4.646360 3.874323 34 H 2.645576 4.612643 5.095263 6.041798 4.138875 35 H 6.409982 4.863148 5.732617 4.903158 6.530400 36 H 6.161576 5.777408 4.325819 6.400530 6.584981 37 H 7.010150 4.625235 5.933980 5.362603 7.595334 38 H 3.695426 5.686330 5.117751 5.629178 3.157136 39 H 4.696117 7.296690 3.367186 7.442487 4.277546 40 H 5.036502 8.496847 2.160048 9.970520 6.306266 41 H 5.777091 9.441132 2.140363 9.854992 5.525632 42 H 1.080579 6.939700 5.170014 8.183494 3.150172 43 H 7.619113 1.079313 9.814890 2.940431 8.493793 44 H 3.135821 8.508926 6.193686 8.515237 1.080719 45 H 9.031108 2.725888 11.340418 2.160181 9.479167 46 H 7.315935 4.032310 8.856805 2.142823 6.987189 47 H 10.751046 5.063623 13.193132 3.402070 10.820708 48 H 9.376506 5.889395 11.147971 3.402579 8.736969 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143107 8.073157 7.520611 8.388541 33 H 5.737192 4.932181 6.831393 6.168634 7.019999 34 H 7.075885 6.484046 8.289691 7.789263 8.607720 35 H 6.228326 4.705050 7.171097 5.889971 7.028768 36 H 7.682947 6.378085 8.743799 7.617235 8.718036 37 H 6.505439 5.570958 7.606673 6.820889 7.747039 38 H 6.959854 5.265393 7.809265 6.338733 7.541556 39 H 8.828302 7.042248 9.714180 8.117328 9.400678 40 H 11.134247 10.228530 12.370569 11.558884 12.568295 41 H 11.231735 9.510610 12.167557 10.591837 11.879296 42 H 9.171226 8.481576 10.279450 9.667396 10.508123 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651404 8.140558 10.355417 8.957841 10.039868 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339485 3.261685 0.000000 34 H 9.971808 2.607924 1.776995 0.000000 35 H 8.275521 3.056800 4.260243 4.741855 0.000000 36 H 10.002439 2.497681 4.720026 4.531785 1.773557 37 H 9.062098 2.474144 4.856486 4.875069 1.772128 38 H 8.709884 4.038313 2.607909 3.470405 3.481984 39 H 10.552864 4.316417 4.532600 4.583819 3.554035 40 H 13.930735 4.477544 6.132900 4.634449 6.440765 41 H 13.029245 5.793656 6.596468 6.109988 5.567816 42 H 11.780063 4.913397 3.572572 2.544425 6.844846 43 H 6.622372 5.148460 4.681874 5.396938 5.917525 44 H 11.017004 6.969710 4.771449 5.191000 7.127661 45 H 4.579729 6.834851 5.941173 7.096614 6.686547 46 H 4.594104 5.578116 4.441561 5.976171 3.856639 47 H 2.673828 8.949031 7.719915 9.129465 8.186926 48 H 2.673286 8.049712 6.655168 8.309871 6.110469 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945644 6.135927 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766488 2.496798 4.293169 42 H 6.431104 7.187109 4.525689 5.368887 4.686308 43 H 6.811410 5.584020 6.681904 8.357012 9.336760 44 H 7.267923 8.342359 3.680391 4.659989 7.120913 45 H 7.986551 6.708195 7.486708 9.330531 11.168732 46 H 5.554933 4.968832 4.350270 6.025488 9.475628 47 H 9.725722 8.515284 8.840217 10.770710 13.271303 48 H 7.866916 7.239249 6.419540 8.091037 11.901751 41 42 43 44 45 41 H 0.000000 42 H 6.245812 0.000000 43 H 10.485728 7.604724 0.000000 44 H 5.789351 4.165970 9.320095 0.000000 45 H 11.665529 9.218050 2.251057 10.132357 0.000000 46 H 8.494198 7.927849 4.779873 7.380647 4.288990 47 H 13.217112 11.093149 4.694034 11.287990 2.451716 48 H 10.537397 10.067919 6.327540 8.914916 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714590524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 819 242. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000742 -0.000003533 -0.000002495 2 9 0.000000500 -0.000002529 -0.000000462 3 9 -0.000000334 0.000001675 0.000000478 4 8 -0.000000359 0.000001694 0.000000711 5 7 0.000000175 -0.000001097 0.000003481 6 7 0.000000075 -0.000000329 -0.000001701 7 7 -0.000000229 0.000000520 0.000004426 8 7 0.000000034 -0.000001074 0.000006182 9 7 -0.000000407 0.000002538 -0.000000858 10 6 -0.000000023 0.000000125 0.000000267 11 6 0.000000141 -0.000000434 -0.000001795 12 6 0.000000246 -0.000001432 0.000001615 13 6 -0.000000088 0.000000538 0.000000277 14 6 -0.000000156 0.000001231 -0.000003145 15 6 0.000000288 -0.000001203 -0.000001925 16 6 0.000000148 -0.000000808 -0.000000009 17 6 -0.000000466 0.000002299 0.000000693 18 6 0.000000298 -0.000001413 -0.000001944 19 6 0.000000091 -0.000000461 0.000000018 20 6 -0.000000548 0.000002697 0.000000768 21 6 0.000000319 -0.000002006 0.000004579 22 6 0.000000680 -0.000003206 -0.000002347 23 6 -0.000000268 0.000001313 0.000000389 24 6 0.000000149 -0.000000595 -0.000001715 25 6 -0.000000210 0.000000364 0.000006003 26 6 0.000000387 -0.000001615 -0.000002103 27 6 -0.000000214 0.000001273 -0.000001113 28 6 0.000000220 -0.000000792 -0.000001956 29 6 -0.000000312 0.000002059 -0.000000826 30 6 -0.000000115 0.000001039 -0.000001280 31 6 -0.000000509 0.000001793 -0.000000944 32 1 0.000000342 -0.000001491 -0.000002241 33 1 0.000000274 -0.000001636 0.000001636 34 1 0.000000506 -0.000002747 0.000001178 35 1 -0.000000380 0.000002303 -0.000002773 36 1 -0.000000280 0.000001790 -0.000003118 37 1 -0.000000048 0.000000789 -0.000004585 38 1 -0.000000396 0.000001807 0.000002073 39 1 -0.000000672 0.000003363 0.000000958 40 1 0.000000306 -0.000001550 -0.000000270 41 1 -0.000000812 0.000004073 0.000001091 42 1 0.000000518 -0.000003325 0.000004276 43 1 0.000000906 -0.000004329 -0.000002593 44 1 -0.000000453 0.000001450 0.000007056 45 1 0.000000637 -0.000003013 -0.000002602 46 1 -0.000000379 0.000002020 -0.000000787 47 1 0.000000344 -0.000001600 -0.000002195 48 1 -0.000000672 0.000003463 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007056 RMS 0.000001922 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 0.000000041 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.23D-11 DEPred=-7.43D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.81221966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60669 0.39331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 0.00000 2.03061 A30 1.92522 0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.936589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737058 2.564735 2 9 0 -3.544779 -1.107370 1.738453 3 9 0 -7.011338 -1.099630 -1.401430 4 8 0 -0.866043 0.263499 -1.274684 5 7 0 -2.120270 2.042329 0.700344 6 7 0 1.542527 -1.025595 0.240068 7 7 0 -1.828661 2.733634 -0.426310 8 7 0 -3.467609 3.764072 0.718064 9 7 0 8.636040 0.981126 -1.648129 10 6 0 -1.556168 -0.220553 -0.145397 11 6 0 -0.890701 -1.571302 0.260464 12 6 0 -1.423965 0.804105 1.004496 13 6 0 -3.034904 -0.459607 -0.480262 14 6 0 -0.808297 -2.532549 -0.929254 15 6 0 0.475833 -1.395607 0.874107 16 6 0 -3.959173 -0.888796 0.467913 17 6 0 -3.520965 -0.258233 -1.770971 18 6 0 2.648814 -0.981797 1.064797 19 6 0 -5.295035 -1.111726 0.193878 20 6 0 -4.854968 -0.468473 -2.098805 21 6 0 -3.099389 2.671297 1.364277 22 6 0 2.405622 -1.334658 2.360992 23 6 0 -5.718572 -0.891583 -1.105083 24 6 0 3.945441 -0.568351 0.497397 25 6 0 -2.664446 3.753310 -0.371638 26 6 0 5.125018 -0.624037 1.248535 27 6 0 4.006342 -0.107701 -0.821926 28 6 0 6.332198 -0.226169 0.702675 29 6 0 5.208928 0.291797 -1.378950 30 6 0 6.379054 0.234974 -0.616904 31 6 0 7.627766 0.647616 -1.187557 32 1 0 -1.534384 -2.011845 1.025329 33 1 0 -0.367363 1.031243 1.152875 34 1 0 -1.840874 0.414376 1.931303 35 1 0 -0.152128 -2.126600 -1.698680 36 1 0 -1.796696 -2.698728 -1.361676 37 1 0 -0.410318 -3.496103 -0.604040 38 1 0 -1.061907 1.216708 -1.353995 39 1 0 -2.822821 0.065061 -2.532458 40 1 0 -5.975419 -1.444177 0.967229 41 1 0 -5.224022 -0.310128 -3.104704 42 1 0 -3.501647 2.306738 2.298587 43 1 0 3.091892 -1.375260 3.193039 44 1 0 -2.689594 4.510793 -1.142054 45 1 0 5.107729 -0.987245 2.269400 46 1 0 3.094610 -0.066116 -1.404060 47 1 0 7.240172 -0.273747 1.292406 48 1 0 5.246061 0.648886 -2.401615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621145 4.258392 6.295939 0.000000 5 N 5.098844 3.609363 6.181579 2.939057 0.000000 6 N 2.557018 5.304010 8.710259 3.123691 4.800009 7 N 5.965146 4.731233 6.519579 2.783512 1.353620 8 N 7.173626 4.977761 6.380116 4.795123 2.186329 9 N 9.344852 12.814177 15.787048 9.536458 11.060727 10 C 3.868210 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392442 3.842351 12 C 3.690258 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420319 2.913772 14 C 3.907567 4.078741 6.383880 2.817896 5.030544 15 C 1.746420 4.122560 7.830926 3.028294 4.311537 16 C 5.224232 1.354168 3.585332 3.732543 3.468008 17 C 6.263104 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231386 9.970692 4.402061 5.658827 19 C 6.523385 2.334337 2.343256 4.864555 4.503744 20 C 7.400923 4.104795 2.352578 4.138416 4.649510 21 C 5.974324 3.823180 6.096915 4.213008 1.339807 22 C 1.715954 5.987194 10.143481 5.145487 5.886042 23 C 7.484979 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611449 11.132781 5.194479 6.606791 25 C 7.101050 5.371562 6.595982 4.028465 2.091107 26 C 4.702330 8.697069 12.431398 6.561033 7.739782 27 C 4.972724 8.035814 11.077411 4.907434 6.668981 28 C 6.075434 9.970157 13.536623 7.480936 8.751589 29 C 6.288949 9.396982 12.299247 6.075931 7.816967 30 C 6.760022 10.287471 13.479586 7.274951 8.788639 31 C 8.189624 11.681922 14.744558 8.502937 10.026645 32 H 2.768344 2.316961 6.059564 3.303623 4.109161 33 H 3.302326 3.874602 7.430175 2.594447 2.073587 34 H 3.426743 2.292639 6.335063 3.354312 2.059989 35 H 4.375191 4.935868 6.942030 2.530221 5.197005 36 H 4.777784 3.898592 5.454465 3.106199 5.180179 37 H 3.805487 4.584557 7.067700 3.846044 5.941345 38 H 5.231082 4.596655 6.384623 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334599 3.854112 40 H 6.918754 2.572204 2.608139 5.835071 5.204721 41 H 8.358690 5.187642 2.592095 4.761303 5.444789 42 H 5.873643 3.460021 6.132814 4.887689 2.128966 43 H 2.451548 6.799484 11.102269 6.189614 6.712680 44 H 8.037834 6.371218 7.086720 4.624115 3.132391 45 H 4.431611 8.669615 12.663310 7.057679 7.992761 46 H 4.903116 7.418968 10.158659 3.976450 6.005750 47 H 6.773650 10.826313 14.527366 8.519935 9.660881 48 H 7.111389 9.874385 12.421816 6.227063 8.113364 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947722 2.248898 0.000000 9 N 7.609872 10.680548 12.642863 0.000000 10 C 3.224684 2.979997 4.502933 10.372240 0.000000 11 C 2.493755 4.459136 5.942732 10.045717 1.559517 12 C 3.568224 2.435994 3.608314 10.405357 1.545851 13 C 4.668200 3.413900 4.411653 11.817384 1.534907 14 C 3.027309 5.387650 7.030862 10.102386 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559134 16 C 5.508115 4.296592 4.685444 12.907891 2.568488 17 C 5.502006 3.690972 4.730442 12.220633 2.550360 18 C 1.380567 6.006297 7.749459 6.860023 4.441389 19 C 6.838261 5.214132 5.233322 14.207318 3.858552 20 C 6.834373 4.712670 5.270100 13.576147 3.841790 21 C 6.039722 2.196551 1.321868 12.233216 3.608800 22 C 2.310578 6.499939 7.949283 7.762346 4.818610 23 C 7.385861 5.360442 5.483231 14.486436 4.323990 24 C 2.459530 6.715400 8.589056 5.385711 5.549941 25 C 6.396150 1.319570 1.353749 11.705359 4.131713 26 C 3.743327 7.901437 9.662822 4.826437 6.836965 27 C 2.835621 6.502073 8.556993 4.827242 5.604636 28 C 4.877913 8.754123 10.581043 3.505928 7.933825 29 C 4.218915 7.509844 9.577915 3.506099 6.895700 30 C 5.071038 8.581737 10.544830 2.591169 7.962259 31 C 6.470540 9.713650 11.681226 1.157571 9.283559 32 H 3.325163 4.971259 6.098605 10.933563 2.140047 33 H 2.951521 2.743602 4.155591 9.429179 2.160037 34 H 4.047368 3.307180 3.916463 11.085995 2.190176 35 H 2.800502 5.296372 7.178654 9.321611 2.831436 36 H 4.063911 5.512394 6.991785 11.066407 2.771018 37 H 3.260297 6.391628 7.987811 10.147528 3.500365 38 H 3.788408 1.936382 4.070613 9.705266 1.941835 39 H 5.285139 3.541962 4.966319 11.529385 2.717360 40 H 7.564620 6.049103 5.785936 15.040510 4.718577 41 H 7.581925 5.288360 5.856419 13.996081 4.713669 42 H 6.386363 3.225862 2.150125 12.831885 4.018102 43 H 3.353033 7.361694 8.692830 7.728327 5.838062 44 H 7.104414 2.100426 2.150102 11.873696 4.966248 45 H 4.102477 8.320174 9.925627 5.627655 7.129276 46 H 2.456160 5.747451 7.889009 5.644797 4.820563 47 H 5.842589 9.707835 11.458203 3.488538 8.913232 48 H 4.847529 7.635424 9.765492 3.488565 7.219194 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818641 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677314 4.447539 5.913082 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838490 5.817751 20 C 4.743184 4.798095 2.435651 4.690821 6.173753 21 C 4.908803 2.534343 3.634424 6.131019 5.437112 22 C 3.915862 4.591310 6.199820 4.752888 2.436930 23 C 5.063109 5.076350 2.789100 5.180201 6.522414 24 C 4.944727 5.565187 7.049316 5.337737 3.586704 25 C 5.647762 3.482865 4.230568 6.577860 6.158293 26 C 6.169479 6.707333 8.342667 6.602228 4.727625 27 C 5.224436 5.801331 7.058308 5.391860 4.123072 28 C 7.360381 7.830110 9.444387 7.679144 5.974444 29 C 6.585157 7.066721 8.326645 6.662293 5.506885 30 C 7.541999 7.989990 9.440535 7.708097 6.303167 31 C 8.921023 9.314688 10.743312 9.019276 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829346 4.234780 3.124233 35 H 2.166123 4.184944 3.545956 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762084 39 H 3.769772 3.874665 2.128794 3.657341 4.961789 40 H 5.135175 5.076602 3.422168 5.610735 6.452107 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100017 2.872167 3.948736 6.410288 5.617548 43 H 4.949695 5.471043 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026140 7.293369 6.997885 45 H 6.352803 6.889988 8.610546 6.900631 4.854694 46 H 4.573722 5.193837 6.211214 4.641273 3.716932 47 H 8.298172 8.735669 10.428522 8.649613 6.869485 48 H 7.048103 7.490990 8.572907 6.996044 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770538 4.311572 6.817376 4.527908 4.993310 22 C 6.655311 7.304536 1.365202 8.002888 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809538 1.474491 9.261414 9.175916 25 C 4.891861 4.334078 7.260531 5.559531 5.060133 26 C 9.121513 9.165383 2.508653 10.484639 10.527536 27 C 8.106986 7.588392 2.483274 9.410396 8.960100 28 C 10.315353 10.158975 3.777490 11.672003 11.535150 29 C 9.426493 8.755983 3.761400 10.713399 10.118211 30 C 10.455554 9.979253 4.268880 11.779445 11.353154 31 C 11.805012 11.200676 5.702461 13.114971 12.565615 32 H 2.729753 3.852395 4.308329 3.955252 4.813365 33 H 4.129991 4.489636 3.627314 5.458383 5.741182 34 H 2.885647 4.120915 4.780944 4.156785 5.109399 35 H 4.551908 3.852931 4.097884 5.573261 5.002618 36 H 3.361481 3.016064 5.347727 4.144479 3.856218 37 H 4.532274 4.639144 4.297097 5.493850 5.581736 38 H 4.018289 2.897635 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711083 4.810484 7.082716 4.396810 5.373112 43 H 7.574990 8.343801 2.209195 8.910947 9.590540 44 H 5.775758 4.881631 7.971031 6.339224 5.513376 45 H 9.244661 9.555648 2.738131 10.608524 10.890623 46 H 7.344177 6.628527 2.670667 8.604235 7.990016 47 H 11.246484 11.188681 4.651205 12.611122 12.563066 48 H 9.763964 8.836363 4.628265 10.997775 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064777 8.843785 0.000000 24 C 7.802335 2.535992 9.801304 0.000000 25 C 2.091251 7.685069 5.607197 7.944972 0.000000 26 C 8.860784 3.022855 11.099304 1.399540 9.080852 27 C 7.936859 3.768115 9.760564 1.398756 7.720724 28 C 9.888775 4.404175 12.203763 2.419884 9.895959 29 C 9.067274 4.948843 10.994801 2.420110 8.659490 30 C 9.985070 5.207664 12.159769 2.794542 9.706891 31 C 11.210665 6.617583 13.435054 4.228140 10.781498 32 H 4.949337 4.215001 4.827118 5.691298 6.038672 33 H 3.193499 3.840115 6.118094 4.646357 3.874323 34 H 2.645576 4.612644 5.095263 6.041795 4.138875 35 H 6.409981 4.863147 5.732619 4.903159 6.530399 36 H 6.161574 5.777407 4.325820 6.400531 6.584980 37 H 7.010149 4.625233 5.933981 5.362605 7.595334 38 H 3.695425 5.686331 5.117751 5.629176 3.157135 39 H 4.696115 7.296690 3.367186 7.442486 4.277547 40 H 5.036498 8.496847 2.160048 9.970520 6.306265 41 H 5.777088 9.441132 2.140363 9.854992 5.525632 42 H 1.080579 6.939704 5.170008 8.183492 3.150172 43 H 7.619118 1.079313 9.814890 2.940431 8.493796 44 H 3.135821 8.508928 6.193686 8.515233 1.080719 45 H 9.031111 2.725888 11.340418 2.160181 9.479169 46 H 7.315924 4.032310 8.856803 2.142823 6.987177 47 H 10.751045 5.063623 13.193131 3.402070 10.820706 48 H 9.376494 5.889394 11.147969 3.402579 8.736955 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143107 8.073157 7.520611 8.388541 33 H 5.737190 4.932173 6.831390 6.168626 7.019993 34 H 7.075883 6.484040 8.289689 7.789256 8.607715 35 H 6.228326 4.705053 7.171097 5.889974 7.028770 36 H 7.682947 6.378088 8.743799 7.617237 8.718037 37 H 6.505439 5.570963 7.606675 6.820895 7.747043 38 H 6.959853 5.265388 7.809263 6.338727 7.541551 39 H 8.828301 7.042246 9.714179 8.117326 9.400676 40 H 11.134247 10.228528 12.370568 11.558883 12.568294 41 H 11.231735 9.510609 12.167556 10.591836 11.879295 42 H 9.171227 8.481569 10.279449 9.667388 10.508118 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651402 8.140549 10.355413 8.957829 10.039860 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339478 3.261685 0.000000 34 H 9.971803 2.607924 1.776995 0.000000 35 H 8.275523 3.056800 4.260242 4.741855 0.000000 36 H 10.002441 2.497681 4.720026 4.531785 1.773557 37 H 9.062103 2.474144 4.856486 4.875069 1.772128 38 H 8.709879 4.038313 2.607909 3.470405 3.481984 39 H 10.552862 4.316416 4.532600 4.583819 3.554034 40 H 13.930734 4.477545 6.132899 4.634448 6.440767 41 H 13.029244 5.793655 6.596468 6.109989 5.567817 42 H 11.780057 4.913396 3.572573 2.544425 6.844845 43 H 6.622372 5.148460 4.681877 5.396940 5.917524 44 H 11.016993 6.969710 4.771449 5.191000 7.127661 45 H 4.579729 6.834851 5.941174 7.096614 6.686545 46 H 4.594104 5.578117 4.441551 5.976163 3.856644 47 H 2.673828 8.949031 7.719913 9.129463 8.186926 48 H 2.673286 8.049713 6.655158 8.309863 6.110473 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172095 4.713900 2.411614 0.000000 40 H 4.945647 6.135929 6.050702 4.946158 0.000000 41 H 4.526601 6.290907 4.766489 2.496798 4.293169 42 H 6.431102 7.187108 4.525688 5.368884 4.686302 43 H 6.811409 5.584018 6.681906 8.357013 9.336761 44 H 7.267922 8.342358 3.680391 4.659990 7.120912 45 H 7.986549 6.708194 7.486709 9.330531 11.168733 46 H 5.554936 4.968840 4.350262 6.025486 9.475626 47 H 9.725722 8.515285 8.840215 10.770710 13.271303 48 H 7.866919 7.239257 6.419532 8.091034 11.901749 41 42 43 44 45 41 H 0.000000 42 H 6.245808 0.000000 43 H 10.485728 7.604729 0.000000 44 H 5.789352 4.165970 9.320098 0.000000 45 H 11.665529 9.218054 2.251058 10.132358 0.000000 46 H 8.494196 7.927840 4.779873 7.380634 4.288990 47 H 13.217111 11.093150 4.694035 11.287988 2.451716 48 H 10.537395 10.067908 6.327540 8.914900 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715879636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000738 -0.000003504 -0.000002465 2 9 0.000000510 -0.000002547 -0.000000468 3 9 -0.000000339 0.000001664 0.000000469 4 8 -0.000000320 0.000001732 0.000000718 5 7 0.000000162 -0.000001069 0.000003429 6 7 0.000000052 -0.000000363 -0.000001709 7 7 -0.000000262 0.000000481 0.000004432 8 7 0.000000056 -0.000001066 0.000006221 9 7 -0.000000351 0.000002517 -0.000000889 10 6 -0.000000050 0.000000129 0.000000240 11 6 0.000000142 -0.000000432 -0.000001810 12 6 0.000000223 -0.000001440 0.000001617 13 6 -0.000000122 0.000000529 0.000000320 14 6 -0.000000170 0.000001229 -0.000003144 15 6 0.000000306 -0.000001209 -0.000001946 16 6 0.000000182 -0.000000797 -0.000000058 17 6 -0.000000467 0.000002309 0.000000708 18 6 0.000000327 -0.000001428 -0.000001913 19 6 0.000000087 -0.000000490 -0.000000003 20 6 -0.000000540 0.000002717 0.000000766 21 6 0.000000330 -0.000002050 0.000004636 22 6 0.000000660 -0.000003173 -0.000002348 23 6 -0.000000262 0.000001310 0.000000423 24 6 0.000000129 -0.000000583 -0.000001710 25 6 -0.000000178 0.000000369 0.000005971 26 6 0.000000415 -0.000001548 -0.000002078 27 6 -0.000000188 0.000001240 -0.000001166 28 6 0.000000216 -0.000000730 -0.000002037 29 6 -0.000000236 0.000002010 -0.000000793 30 6 -0.000000056 0.000001048 -0.000001302 31 6 -0.000000685 0.000001763 -0.000000861 32 1 0.000000336 -0.000001489 -0.000002242 33 1 0.000000268 -0.000001630 0.000001634 34 1 0.000000506 -0.000002749 0.000001186 35 1 -0.000000383 0.000002305 -0.000002770 36 1 -0.000000279 0.000001783 -0.000003119 37 1 -0.000000044 0.000000790 -0.000004588 38 1 -0.000000398 0.000001789 0.000002072 39 1 -0.000000685 0.000003380 0.000000964 40 1 0.000000312 -0.000001566 -0.000000272 41 1 -0.000000815 0.000004086 0.000001089 42 1 0.000000532 -0.000003309 0.000004261 43 1 0.000000901 -0.000004318 -0.000002591 44 1 -0.000000456 0.000001460 0.000007056 45 1 0.000000629 -0.000002979 -0.000002578 46 1 -0.000000380 0.000001991 -0.000000799 47 1 0.000000324 -0.000001576 -0.000002176 48 1 -0.000000677 0.000003415 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007056 RMS 0.000001920 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 0.000000046 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.91D-11 DEPred=-2.94D-12 R= 6.50D+00 Trust test= 6.50D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.88374802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000054 0.000004 NO Predicted change in Energy=-2.411732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737005 2.564741 2 9 0 -3.544786 -1.107394 1.738436 3 9 0 -7.011321 -1.099653 -1.401474 4 8 0 -0.866039 0.263540 -1.274661 5 7 0 -2.120303 2.042329 0.700381 6 7 0 1.542536 -1.025585 0.240064 7 7 0 -1.828704 2.733649 -0.426266 8 7 0 -3.467665 3.764054 0.718119 9 7 0 8.636071 0.981029 -1.648163 10 6 0 -1.556170 -0.220534 -0.145387 11 6 0 -0.890694 -1.571283 0.260461 12 6 0 -1.423984 0.804110 1.004520 13 6 0 -3.034901 -0.459597 -0.480267 14 6 0 -0.808285 -2.532518 -0.929265 15 6 0 0.475839 -1.395583 0.874106 16 6 0 -3.959173 -0.888808 0.467895 17 6 0 -3.520954 -0.258212 -1.770977 18 6 0 2.648820 -0.981776 1.064795 19 6 0 -5.295031 -1.111750 0.193847 20 6 0 -4.854953 -0.468462 -2.098824 21 6 0 -3.099432 2.671276 1.364320 22 6 0 2.405624 -1.334613 2.360996 23 6 0 -5.718560 -0.891595 -1.105115 24 6 0 3.945452 -0.568349 0.497390 25 6 0 -2.664502 3.753314 -0.371583 26 6 0 5.125018 -0.623975 1.248551 27 6 0 4.006370 -0.107783 -0.821961 28 6 0 6.332203 -0.226131 0.702684 29 6 0 5.208961 0.291690 -1.378993 30 6 0 6.379075 0.234926 -0.616924 31 6 0 7.627793 0.647542 -1.187585 32 1 0 -1.534375 -2.011836 1.025323 33 1 0 -0.367386 1.031259 1.152906 34 1 0 -1.840893 0.414365 1.931321 35 1 0 -0.152119 -2.126558 -1.698688 36 1 0 -1.796683 -2.698701 -1.361688 37 1 0 -0.410299 -3.496073 -0.604059 38 1 0 -1.061920 1.216746 -1.353966 39 1 0 -2.822808 0.065099 -2.532455 40 1 0 -5.975416 -1.444218 0.967189 41 1 0 -5.224001 -0.310108 -3.104724 42 1 0 -3.501685 2.306702 2.298626 43 1 0 3.091891 -1.375207 3.193044 44 1 0 -2.689659 4.510805 -1.141991 45 1 0 5.107716 -0.987113 2.269440 46 1 0 3.094647 -0.066245 -1.404113 47 1 0 7.240167 -0.273662 1.292432 48 1 0 5.246107 0.648712 -2.401680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621124 4.258392 6.295941 0.000000 5 N 5.098812 3.609358 6.181578 2.939058 0.000000 6 N 2.557018 5.304023 8.710258 3.123694 4.800040 7 N 5.965117 4.731224 6.519567 2.783512 1.353619 8 N 7.173592 4.977751 6.380111 4.795126 2.186329 9 N 9.344853 12.814205 15.787051 9.536477 11.060814 10 C 3.868195 2.879219 5.666505 1.409208 2.480750 11 C 2.833562 3.073078 6.359759 2.392442 3.842351 12 C 3.690229 2.947928 6.374281 2.407942 1.452773 13 C 5.022885 2.366911 4.131611 2.420320 2.913770 14 C 3.907582 4.078731 6.383866 2.817902 5.030544 15 C 1.746421 4.122566 7.830926 3.028287 4.311540 16 C 5.224230 1.354168 3.585332 3.732544 3.468005 17 C 6.263098 3.610770 3.609324 2.750842 3.655397 18 C 2.534896 6.231399 9.970693 4.402056 5.658847 19 C 6.523386 2.334337 2.343256 4.864556 4.503741 20 C 7.400920 4.104795 2.352578 4.138418 4.649509 21 C 5.974290 3.823173 6.096917 4.213011 1.339807 22 C 1.715954 5.987202 10.143483 5.145471 5.886034 23 C 7.484980 3.585756 1.342516 4.990996 4.981483 24 C 3.981277 7.611467 11.132783 5.194483 6.606833 25 C 7.101019 5.371551 6.595969 4.028466 2.091107 26 C 4.702330 8.697079 12.431397 6.561024 7.739790 27 C 4.972727 8.035845 11.077416 4.907462 6.669080 28 C 6.075434 9.970172 13.536623 7.480933 8.751616 29 C 6.288951 9.397015 12.299253 6.075961 7.817074 30 C 6.760023 10.287495 13.479589 7.274964 8.788710 31 C 8.189624 11.681948 14.744562 8.502953 10.026725 32 H 2.768346 2.316959 6.059568 3.303624 4.109155 33 H 3.302292 3.874604 7.430176 2.594441 2.073587 34 H 3.426715 2.292642 6.335069 3.354312 2.059988 35 H 4.375204 4.935859 6.942012 2.530227 5.197009 36 H 4.777796 3.898575 5.454447 3.106210 5.180176 37 H 3.805512 4.584548 7.067687 3.846049 5.941345 38 H 5.231060 4.596652 6.384618 0.976351 2.453998 39 H 6.480277 4.487371 4.492149 2.334603 3.854113 40 H 6.918758 2.572204 2.608139 5.835072 5.204719 41 H 8.358687 5.187642 2.592095 4.761306 5.444789 42 H 5.873608 3.460018 6.132825 4.887691 2.128966 43 H 2.451547 6.799492 11.102271 6.189595 6.712667 44 H 8.037804 6.371206 7.086701 4.624117 3.132391 45 H 4.431610 8.669616 12.663307 7.057658 7.992730 46 H 4.903119 7.419007 10.158668 3.976499 6.005887 47 H 6.773649 10.826322 14.527365 8.519926 9.660887 48 H 7.111392 9.874425 12.421825 6.227106 8.113504 6 7 8 9 10 6 N 0.000000 7 N 5.093240 0.000000 8 N 6.947754 2.248898 0.000000 9 N 7.609872 10.680647 12.642980 0.000000 10 C 3.224695 2.979994 4.502932 10.372265 0.000000 11 C 2.493754 4.459136 5.942731 10.045716 1.559517 12 C 3.568251 2.435994 3.608314 10.405419 1.545851 13 C 4.668206 3.413890 4.411649 11.817402 1.534907 14 C 3.027298 5.387650 7.030861 10.102361 2.553247 15 C 1.294893 4.904329 6.495954 8.865637 2.559134 16 C 5.508122 4.296582 4.685437 12.907911 2.568487 17 C 5.502007 3.690961 4.730440 12.220641 2.550361 18 C 1.380567 6.006319 7.749483 6.860023 4.441394 19 C 6.838265 5.214120 5.233315 14.207333 3.858552 20 C 6.834372 4.712658 5.270098 13.576150 3.841790 21 C 6.039752 2.196551 1.321868 12.233316 3.608800 22 C 2.310578 6.499932 7.949275 7.762347 4.818603 23 C 7.385863 5.360429 5.483227 14.486444 4.323990 24 C 2.459530 6.715446 8.589106 5.385711 5.549954 25 C 6.396182 1.319570 1.353749 11.705476 4.131710 26 C 3.743329 7.901449 9.662834 4.826436 6.836966 27 C 2.835619 6.502184 8.557112 4.827241 5.604669 28 C 4.877915 8.754155 10.581079 3.505928 7.933832 29 C 4.218913 7.509965 9.578049 3.506099 6.895735 30 C 5.071038 8.581818 10.544921 2.591169 7.962280 31 C 6.470540 9.713742 11.681333 1.157572 9.283583 32 H 3.325162 4.971253 6.098597 10.933560 2.140046 33 H 2.951557 2.743604 4.155592 9.429250 2.160036 34 H 4.047393 3.307180 3.916461 11.086054 2.190178 35 H 2.800492 5.296377 7.178657 9.321585 2.831437 36 H 4.063903 5.512391 6.991779 11.066383 2.771019 37 H 3.260278 6.391628 7.987809 10.147483 3.500365 38 H 3.788426 1.936383 4.070617 9.705315 1.941835 39 H 5.285137 3.541954 4.966321 11.529389 2.717361 40 H 7.564626 6.049092 5.785927 15.040527 4.718576 41 H 7.581921 5.288349 5.856419 13.996078 4.713670 42 H 6.386390 3.225862 2.150125 12.831979 4.018103 43 H 3.353033 7.361682 8.692815 7.728329 5.838054 44 H 7.104447 2.100426 2.150102 11.873824 4.966244 45 H 4.102482 8.320146 9.925591 5.627654 7.129265 46 H 2.456155 5.747605 7.889169 5.644797 4.820611 47 H 5.842591 9.707845 11.458214 3.488538 8.913232 48 H 4.847527 7.635585 9.765670 3.488565 7.219239 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075129 0.000000 15 C 1.508259 2.909465 3.877588 2.488723 0.000000 16 C 3.150295 3.095338 1.391945 3.818630 4.482316 17 C 3.573397 3.637196 1.393821 3.638616 4.925894 18 C 3.677314 4.447556 5.913085 4.281665 2.220236 19 C 4.428745 4.394623 2.447022 4.838476 5.817753 20 C 4.743183 4.798097 2.435651 4.690812 6.173751 21 C 4.908802 2.534343 3.634424 6.131017 5.437115 22 C 3.915862 4.591302 6.199817 4.752894 2.436930 23 C 5.063107 5.076352 2.789100 5.180189 6.522415 24 C 4.944727 5.565220 7.049324 5.337726 3.586704 25 C 5.647761 3.482865 4.230559 6.577859 6.158297 26 C 6.169482 6.707339 8.342668 6.602234 4.727626 27 C 5.224434 5.801407 7.058330 5.391823 4.123071 28 C 7.360383 7.830130 9.444391 7.679143 5.974446 29 C 6.585155 7.066800 8.326668 6.662255 5.506885 30 C 7.541999 7.990043 9.440550 7.708076 6.303168 31 C 8.921023 9.314747 10.743328 9.019252 7.718508 32 H 1.092440 2.818185 2.632076 2.149123 2.107983 33 H 2.800631 1.090878 3.464902 4.150944 2.584245 34 H 2.763593 1.088427 2.829350 4.234779 3.124238 35 H 2.166123 4.184948 3.545947 1.089664 2.747348 36 H 2.173304 4.243527 2.706228 1.091575 3.444015 37 H 2.164022 4.701772 4.015476 1.092057 2.717033 38 H 3.226267 2.421532 2.732423 3.781757 3.762083 39 H 3.769773 3.874666 2.128794 3.657340 4.961786 40 H 5.135173 5.076604 3.422168 5.610720 6.452110 41 H 5.629616 5.706794 3.420860 5.400952 7.035447 42 H 5.100016 2.872166 3.948740 6.410284 5.617551 43 H 4.949695 5.471032 7.202023 5.791734 3.495944 44 H 6.495763 4.466434 5.026128 7.293368 6.997889 45 H 6.352809 6.889965 8.610539 6.900657 4.854698 46 H 4.573717 5.193944 6.211246 4.641213 3.716930 47 H 8.298174 8.735674 10.428522 8.649621 6.869486 48 H 7.048099 7.491092 8.572938 6.995991 6.137211 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635549 6.828709 0.000000 19 C 1.381782 2.781440 7.992510 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770535 4.311574 6.817398 4.527907 4.993314 22 C 6.655314 7.304531 1.365202 8.002892 8.564822 23 C 2.360044 2.382019 8.644634 1.383888 1.382866 24 C 7.911173 7.809539 1.474491 9.261422 9.175916 25 C 4.891850 4.334069 7.260554 5.559517 5.060122 26 C 9.121518 9.165379 2.508653 10.484643 10.527531 27 C 8.107009 7.588403 2.483274 9.410412 8.960106 28 C 10.315362 10.158973 3.777490 11.672009 11.535147 29 C 9.426518 8.755996 3.761400 10.713417 10.118218 30 C 10.455572 9.979258 4.268881 11.779458 11.353156 31 C 11.805031 11.200683 5.702461 13.114985 12.565618 32 H 2.729755 3.852400 4.308329 3.955255 4.813370 33 H 4.129992 4.489635 3.627337 5.458384 5.741182 34 H 2.885652 4.120920 4.780962 4.156791 5.109404 35 H 4.551897 3.852920 4.097881 5.573245 5.002603 36 H 3.361465 3.016059 5.347723 4.144459 3.856209 37 H 4.532265 4.639140 4.297089 5.493838 5.581729 38 H 4.018285 2.897629 4.945048 5.073150 4.216852 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637177 1.082366 3.407048 41 H 3.833835 2.163779 8.934055 3.395327 1.083101 42 H 3.711086 4.810492 7.082736 4.396817 5.373123 43 H 7.574994 8.343795 2.209196 8.910951 9.590536 44 H 5.775744 4.881618 7.971055 6.339207 5.513359 45 H 9.244659 9.555639 2.738132 10.608523 10.890616 46 H 7.344208 6.628546 2.670667 8.604257 7.990027 47 H 11.246488 11.188675 4.651205 12.611125 12.563061 48 H 9.763995 8.836382 4.628265 10.997798 10.167163 21 22 23 24 25 21 C 0.000000 22 C 6.880854 0.000000 23 C 5.064779 8.843786 0.000000 24 C 7.802380 2.535993 9.801308 0.000000 25 C 2.091251 7.685061 5.607184 7.945022 0.000000 26 C 8.860793 3.022854 11.099303 1.399540 9.080865 27 C 7.936965 3.768118 9.760573 1.398756 7.720844 28 C 9.888805 4.404175 12.203764 2.419884 9.895996 29 C 9.067391 4.948846 10.994811 2.420110 8.659626 30 C 9.985150 5.207665 12.159775 2.794542 9.706983 31 C 11.210757 6.617584 13.435061 4.228139 10.781605 32 H 4.949330 4.215002 4.827122 5.691298 6.038666 33 H 3.193498 3.840106 6.118095 4.646398 3.874325 34 H 2.645574 4.612640 5.095270 6.041827 4.138874 35 H 6.409984 4.863153 5.732602 4.903148 6.530403 36 H 6.161569 5.777412 4.325804 6.400522 6.584976 37 H 7.010146 4.625244 5.933970 5.362585 7.595333 38 H 3.695429 5.686320 5.117746 5.629197 3.157138 39 H 4.696119 7.296681 3.367186 7.442484 4.277541 40 H 5.036496 8.496855 2.160049 9.970531 6.306251 41 H 5.777093 9.441127 2.140363 9.854988 5.525621 42 H 1.080579 6.939695 5.170019 8.183534 3.150171 43 H 7.619104 1.079313 9.814892 2.940432 8.493783 44 H 3.135821 8.508921 6.193668 8.515285 1.080719 45 H 9.031077 2.725884 11.340415 2.160182 9.479136 46 H 7.316068 4.032314 8.856817 2.142823 6.987341 47 H 10.751053 5.063621 13.193130 3.402070 10.820718 48 H 9.376648 5.889397 11.147983 3.402579 8.737137 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452544 2.452349 1.433597 32 H 6.806137 6.143104 8.073158 7.520607 8.388540 33 H 5.737198 4.932266 6.831414 6.168720 7.020055 34 H 7.075891 6.484110 8.289709 7.789330 8.607765 35 H 6.228335 4.705012 7.171098 5.889933 7.028749 36 H 7.682953 6.378054 8.743799 7.617202 8.718019 37 H 6.505447 5.570902 7.606670 6.820831 7.747007 38 H 6.959852 5.265450 7.809274 6.338793 7.541591 39 H 8.828293 7.042254 9.714174 8.117335 9.400678 40 H 11.134253 10.228546 12.370577 11.558902 12.568309 41 H 11.231727 9.510609 12.167549 10.591836 11.879292 42 H 9.171233 8.481668 10.279476 9.667497 10.508192 43 H 2.911874 4.308469 4.245220 5.306981 5.283367 44 H 9.651416 8.140675 10.355452 8.957974 10.039959 45 H 1.083690 3.397491 2.129128 3.867383 3.382430 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793598 0.000000 33 H 8.339545 3.261681 0.000000 34 H 9.971858 2.607918 1.776995 0.000000 35 H 8.275499 3.056800 4.260251 4.741857 0.000000 36 H 10.002419 2.497680 4.720028 4.531781 1.773557 37 H 9.062061 2.474145 4.856490 4.875067 1.772128 38 H 8.709924 4.038313 2.607909 3.470407 3.481990 39 H 10.552866 4.316422 4.532598 4.583824 3.554027 40 H 13.930750 4.477546 6.132902 4.634454 6.440751 41 H 13.029241 5.793661 6.596468 6.109994 5.567801 42 H 11.780142 4.913388 3.572571 2.544422 6.844846 43 H 6.622373 5.148461 4.681863 5.396932 5.917531 44 H 11.017109 6.969704 4.771451 5.190999 7.127665 45 H 4.579728 6.834856 5.941146 7.096593 6.686572 46 H 4.594104 5.578111 4.441680 5.976257 3.856573 47 H 2.673827 8.949033 7.719919 9.129469 8.186936 48 H 2.673286 8.049707 6.655277 8.309956 6.110414 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983800 4.816392 0.000000 39 H 3.172099 4.713900 2.411609 0.000000 40 H 4.945625 6.135915 6.050698 4.946158 0.000000 41 H 4.526595 6.290900 4.766483 2.496798 4.293170 42 H 6.431096 7.187103 4.525692 5.368893 4.686308 43 H 6.811415 5.584031 6.681891 8.357002 9.336769 44 H 7.267919 8.342358 3.680393 4.659981 7.120894 45 H 7.986573 6.708231 7.486687 9.330518 11.168734 46 H 5.554883 4.968747 4.350359 6.025502 9.475649 47 H 9.725730 8.515295 8.840214 10.770701 13.271309 48 H 7.866870 7.239171 6.419623 8.091050 11.901773 41 42 43 44 45 41 H 0.000000 42 H 6.245820 0.000000 43 H 10.485723 7.604715 0.000000 44 H 5.789336 4.165970 9.320085 0.000000 45 H 11.665520 9.218018 2.251047 10.132326 0.000000 46 H 8.494201 7.927972 4.779879 7.380805 4.288991 47 H 13.217103 11.093155 4.694031 11.288002 2.451715 48 H 10.537398 10.068052 6.327545 8.915097 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745640 0.0626618 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7707434829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 844. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2414 908. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000765 -0.000003587 -0.000002611 2 9 0.000000466 -0.000002517 -0.000000501 3 9 -0.000000496 0.000001658 0.000000447 4 8 -0.000000540 0.000001501 0.000000617 5 7 -0.000000236 -0.000001155 0.000003602 6 7 0.000000246 -0.000000354 -0.000001725 7 7 -0.000000186 0.000000747 0.000004495 8 7 0.000000042 -0.000001078 0.000005994 9 7 -0.000000602 0.000002486 -0.000000762 10 6 0.000000137 -0.000000022 0.000000362 11 6 0.000000116 -0.000000306 -0.000001777 12 6 0.000000276 -0.000001515 0.000001437 13 6 -0.000000068 0.000000573 0.000000211 14 6 -0.000000147 0.000001242 -0.000003087 15 6 0.000000158 -0.000001104 -0.000001843 16 6 0.000000268 -0.000000809 0.000000107 17 6 -0.000000401 0.000002334 0.000000751 18 6 0.000000289 -0.000001354 -0.000001999 19 6 -0.000000103 -0.000000456 -0.000000123 20 6 -0.000000601 0.000002678 0.000000751 21 6 0.000000645 -0.000002014 0.000004715 22 6 0.000000671 -0.000003217 -0.000002310 23 6 -0.000000008 0.000001325 0.000000547 24 6 0.000000142 -0.000000615 -0.000001774 25 6 -0.000000263 0.000000425 0.000005949 26 6 0.000000261 -0.000001616 -0.000002152 27 6 -0.000000289 0.000001157 -0.000000823 28 6 0.000000188 -0.000000823 -0.000001841 29 6 -0.000000420 0.000002075 -0.000000966 30 6 -0.000000258 0.000000982 -0.000001155 31 6 0.000000074 0.000001982 -0.000001240 32 1 0.000000350 -0.000001560 -0.000002250 33 1 0.000000281 -0.000001592 0.000001711 34 1 0.000000485 -0.000002806 0.000001191 35 1 -0.000000379 0.000002302 -0.000002787 36 1 -0.000000282 0.000001771 -0.000003141 37 1 -0.000000019 0.000000768 -0.000004603 38 1 -0.000000350 0.000001892 0.000002096 39 1 -0.000000661 0.000003360 0.000000954 40 1 0.000000325 -0.000001543 -0.000000277 41 1 -0.000000792 0.000004078 0.000001115 42 1 0.000000509 -0.000003339 0.000004243 43 1 0.000000887 -0.000004319 -0.000002597 44 1 -0.000000446 0.000001467 0.000007043 45 1 0.000000632 -0.000003012 -0.000002607 46 1 -0.000000397 0.000002021 -0.000000817 47 1 0.000000370 -0.000001574 -0.000002206 48 1 -0.000000639 0.000003464 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007043 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000061 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 5.14D-11 DEPred=-2.41D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.42510452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13180 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D4 3.13183 -0.00000 0.00000 -0.00001 -0.00001 3.13182 D5 -2.81664 0.00000 0.00000 0.00001 0.00001 -2.81662 D6 -0.73526 0.00000 0.00000 0.00002 0.00002 -0.73525 D7 1.38507 -0.00000 0.00000 0.00001 0.00001 1.38509 D8 3.11692 -0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97696 -0.00000 0.00000 -0.00000 -0.00000 -0.97697 D11 1.11344 -0.00000 0.00000 -0.00000 -0.00000 1.11344 D12 -3.11121 -0.00000 0.00000 -0.00000 -0.00000 -3.11121 D13 2.13489 -0.00000 0.00000 0.00001 0.00001 2.13490 D14 -2.05789 0.00000 0.00000 0.00001 0.00001 -2.05788 D15 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D16 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11822 0.00000 0.00000 -0.00001 -0.00001 -3.11823 D19 0.02879 -0.00000 0.00000 -0.00001 -0.00001 0.02877 D20 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11929 D22 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D23 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13397 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91610 0.00000 0.00000 0.00001 0.00001 -0.91609 D31 1.25360 0.00000 0.00000 0.00001 0.00001 1.25361 D32 -2.98166 0.00000 0.00000 0.00001 0.00001 -2.98164 D33 -2.98551 -0.00000 0.00000 0.00001 0.00001 -2.98550 D34 -0.81581 -0.00000 0.00000 0.00001 0.00001 -0.81580 D35 1.23212 -0.00000 0.00000 0.00001 0.00001 1.23213 D36 1.17729 0.00000 0.00000 0.00001 0.00001 1.17730 D37 -2.93619 -0.00000 0.00000 0.00001 0.00001 -2.93618 D38 -0.88827 0.00000 0.00000 0.00001 0.00001 -0.88826 D39 1.16605 -0.00000 0.00000 -0.00001 -0.00001 1.16604 D40 -0.92013 -0.00000 0.00000 -0.00001 -0.00001 -0.92014 D41 -3.02202 -0.00000 0.00000 -0.00001 -0.00001 -3.02203 D42 -3.06685 -0.00000 0.00000 -0.00001 -0.00001 -3.06685 D43 1.13016 -0.00000 0.00000 -0.00001 -0.00001 1.13015 D44 -0.97172 -0.00000 0.00000 -0.00001 -0.00001 -0.97173 D45 -0.95595 0.00000 0.00000 -0.00001 -0.00001 -0.95596 D46 -3.04212 0.00000 0.00000 -0.00001 -0.00001 -3.04213 D47 1.13917 0.00000 0.00000 -0.00001 -0.00001 1.13917 D48 -3.09707 -0.00000 0.00000 -0.00000 -0.00000 -3.09708 D49 0.04884 -0.00000 0.00000 -0.00001 -0.00001 0.04883 D50 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D51 -2.00961 0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 -0.00000 -0.00000 -0.99023 D53 2.15569 -0.00000 0.00000 -0.00000 -0.00000 2.15568 D54 1.12582 -0.00000 0.00000 -0.00000 -0.00000 1.12581 D55 -0.97758 -0.00000 0.00000 -0.00000 -0.00000 -0.97758 D56 -3.06613 -0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.07461 -0.00000 0.00000 -0.00000 -0.00000 -1.07461 D58 3.10518 -0.00000 0.00000 -0.00000 -0.00000 3.10518 D59 1.01663 -0.00000 0.00000 -0.00000 -0.00000 1.01662 D60 -3.11870 0.00000 0.00000 -0.00000 -0.00000 -3.11871 D61 1.06109 0.00000 0.00000 -0.00000 -0.00000 1.06108 D62 -1.02747 0.00000 0.00000 -0.00000 -0.00000 -1.02747 D63 1.94307 0.00000 0.00000 0.00002 0.00002 1.94309 D64 -1.22963 0.00000 0.00000 0.00002 0.00002 -1.22961 D65 -2.15648 0.00000 0.00000 0.00002 0.00002 -2.15645 D66 0.95401 0.00000 0.00000 0.00002 0.00002 0.95402 D67 -0.09508 0.00000 0.00000 0.00002 0.00002 -0.09505 D68 3.01541 -0.00000 0.00000 0.00002 0.00002 3.01542 D69 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D70 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D71 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12994 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D79 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00001 0.00001 -3.13402 D87 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D89 -3.03548 0.00000 0.00000 0.00006 0.00006 -3.03542 D90 0.10671 0.00000 0.00000 0.00006 0.00006 0.10677 D91 0.11091 0.00000 0.00000 0.00006 0.00006 0.11097 D92 -3.03008 0.00000 0.00000 0.00006 0.00006 -3.03002 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D102 0.01242 0.00000 0.00000 0.00001 0.00001 0.01243 D103 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00001 0.00001 -3.12976 D105 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D107 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.520062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737045 2.564737 2 9 0 -3.544778 -1.107382 1.738451 3 9 0 -7.011339 -1.099642 -1.401430 4 8 0 -0.866047 0.263501 -1.274684 5 7 0 -2.120275 2.042331 0.700343 6 7 0 1.542528 -1.025593 0.240068 7 7 0 -1.828666 2.733635 -0.426311 8 7 0 -3.467606 3.764080 0.718066 9 7 0 8.636047 0.981111 -1.648130 10 6 0 -1.556171 -0.220552 -0.145397 11 6 0 -0.890700 -1.571300 0.260463 12 6 0 -1.423971 0.804106 1.004496 13 6 0 -3.034906 -0.459610 -0.480262 14 6 0 -0.808293 -2.532545 -0.929256 15 6 0 0.475833 -1.395601 0.874106 16 6 0 -3.959173 -0.888805 0.467911 17 6 0 -3.520968 -0.258232 -1.770970 18 6 0 2.648814 -0.981791 1.064798 19 6 0 -5.295035 -1.111738 0.193877 20 6 0 -4.854971 -0.468475 -2.098804 21 6 0 -3.099389 2.671304 1.364279 22 6 0 2.405620 -1.334645 2.360995 23 6 0 -5.718573 -0.891591 -1.105083 24 6 0 3.945442 -0.568349 0.497397 25 6 0 -2.664446 3.753314 -0.371638 26 6 0 5.125020 -0.624043 1.248534 27 6 0 4.006344 -0.107696 -0.821924 28 6 0 6.332201 -0.226179 0.702674 29 6 0 5.208931 0.291798 -1.378949 30 6 0 6.379057 0.234968 -0.616904 31 6 0 7.627772 0.647605 -1.187558 32 1 0 -1.534382 -2.011846 1.025327 33 1 0 -0.367370 1.031245 1.152879 34 1 0 -1.840883 0.414376 1.931301 35 1 0 -0.152128 -2.126592 -1.698683 36 1 0 -1.796692 -2.698730 -1.361676 37 1 0 -0.410308 -3.496097 -0.604043 38 1 0 -1.061911 1.216711 -1.353995 39 1 0 -2.822826 0.065066 -2.532456 40 1 0 -5.975416 -1.444194 0.967227 41 1 0 -5.224026 -0.310127 -3.104702 42 1 0 -3.501645 2.306747 2.298591 43 1 0 3.091889 -1.375243 3.193042 44 1 0 -2.689593 4.510798 -1.142054 45 1 0 5.107730 -0.987255 2.269397 46 1 0 3.094611 -0.066105 -1.404057 47 1 0 7.240175 -0.273763 1.292403 48 1 0 5.246064 0.648890 -2.401612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418641 0.000000 3 F 8.739292 4.677175 0.000000 4 O 4.621143 4.258392 6.295938 0.000000 5 N 5.098838 3.609372 6.181581 2.939057 0.000000 6 N 2.557018 5.304010 8.710261 3.123695 4.800014 7 N 5.965139 4.731241 6.519583 2.783511 1.353620 8 N 7.173619 4.977780 6.380133 4.795125 2.186329 9 N 9.344852 12.814181 15.787054 9.536467 11.060740 10 C 3.868207 2.879220 5.666505 1.409208 2.480752 11 C 2.833560 3.073076 6.359762 2.392442 3.842353 12 C 3.690253 2.947931 6.374278 2.407944 1.452773 13 C 5.022889 2.366911 4.131612 2.420319 2.913775 14 C 3.907569 4.078737 6.383881 2.817894 5.030544 15 C 1.746420 4.122557 7.830927 3.028294 4.311536 16 C 5.224227 1.354168 3.585332 3.732543 3.468014 17 C 6.263103 3.610770 3.609324 2.750838 3.655396 18 C 2.534896 6.231385 9.970693 4.402065 5.658829 19 C 6.523381 2.334337 2.343256 4.864554 4.503749 20 C 7.400922 4.104795 2.352579 4.138415 4.649509 21 C 5.974317 3.823198 6.096928 4.213011 1.339806 22 C 1.715954 5.987190 10.143480 5.145487 5.886040 23 C 7.484977 3.585755 1.342517 4.990993 4.981487 24 C 3.981276 7.611450 11.132784 5.194485 6.606797 25 C 7.101043 5.371576 6.595994 4.028465 2.091107 26 C 4.702330 8.697070 12.431400 6.561040 7.739791 27 C 4.972724 8.035816 11.077415 4.907440 6.668986 28 C 6.075434 9.970159 13.536627 7.480943 8.751600 29 C 6.288949 9.396984 12.299253 6.075939 7.816974 30 C 6.760022 10.287473 13.479591 7.274959 8.788649 31 C 8.189624 11.681925 14.744564 8.502945 10.026657 32 H 2.768343 2.316957 6.059565 3.303623 4.109164 33 H 3.302317 3.874602 7.430175 2.594450 2.073587 34 H 3.426741 2.292640 6.335058 3.354312 2.059989 35 H 4.375196 4.935864 6.942028 2.530217 5.197003 36 H 4.777784 3.898587 5.454467 3.106200 5.180182 37 H 3.805491 4.584555 7.067704 3.846042 5.941347 38 H 5.231077 4.596657 6.384625 0.976351 2.453994 39 H 6.480286 4.487372 4.492150 2.334599 3.854107 40 H 6.918749 2.572204 2.608140 5.835070 5.204728 41 H 8.358689 5.187642 2.592095 4.761302 5.444786 42 H 5.873637 3.460042 6.132829 4.887691 2.128966 43 H 2.451548 6.799480 11.102268 6.189614 6.712675 44 H 8.037827 6.371232 7.086734 4.624115 3.132392 45 H 4.431611 8.669615 12.663311 7.057685 7.992770 46 H 4.903116 7.418970 10.158663 3.976455 6.005751 47 H 6.773650 10.826315 14.527370 8.519943 9.660893 48 H 7.111389 9.874387 12.421822 6.227070 8.113370 6 7 8 9 10 6 N 0.000000 7 N 5.093211 0.000000 8 N 6.947726 2.248898 0.000000 9 N 7.609872 10.680562 12.642872 0.000000 10 C 3.224687 2.979998 4.502938 10.372247 0.000000 11 C 2.493755 4.459137 5.942737 10.045718 1.559517 12 C 3.568229 2.435994 3.608315 10.405369 1.545851 13 C 4.668202 3.413903 4.411664 11.817391 1.534907 14 C 3.027306 5.387649 7.030868 10.102382 2.553246 15 C 1.294894 4.904323 6.495950 8.865637 2.559134 16 C 5.508116 4.296598 4.685462 12.907896 2.568487 17 C 5.502010 3.690970 4.730449 12.220641 2.550360 18 C 1.380567 6.006298 7.749458 6.860024 4.441391 19 C 6.838262 5.214138 5.233343 14.207324 3.858552 20 C 6.834376 4.712670 5.270111 13.576154 3.841790 21 C 6.039726 2.196550 1.321868 12.233226 3.608805 22 C 2.310578 6.499935 7.949277 7.762347 4.818609 23 C 7.385863 5.360445 5.483248 14.486443 4.323989 24 C 2.459530 6.715405 8.589058 5.385711 5.549945 25 C 6.396153 1.319570 1.353749 11.705370 4.131716 26 C 3.743326 7.901446 9.662828 4.826437 6.836970 27 C 2.835621 6.502077 8.556994 4.827242 5.604640 28 C 4.877913 8.754134 10.581050 3.505928 7.933831 29 C 4.218915 7.509851 9.577918 3.506099 6.895706 30 C 5.071038 8.581747 10.544836 2.591169 7.962265 31 C 6.470540 9.713662 11.681234 1.157571 9.283566 32 H 3.325162 4.971261 6.098613 10.933563 2.140047 33 H 2.951527 2.743603 4.155589 9.429193 2.160038 34 H 4.047376 3.307181 3.916463 11.086008 2.190176 35 H 2.800503 5.296368 7.178655 9.321609 2.831434 36 H 4.063910 5.512396 6.991795 11.066405 2.771020 37 H 3.260289 6.391627 7.987817 10.147514 3.500365 38 H 3.788412 1.936380 4.070614 9.705277 1.941836 39 H 5.285144 3.541957 4.966321 11.529394 2.717360 40 H 7.564620 6.049111 5.785959 15.040514 4.718576 41 H 7.581928 5.288358 5.856427 13.996089 4.713669 42 H 6.386367 3.225862 2.150125 12.831893 4.018108 43 H 3.353033 7.361688 8.692820 7.728328 5.838060 44 H 7.104416 2.100427 2.150102 11.873707 4.966251 45 H 4.102477 8.320184 9.925633 5.627656 7.129280 46 H 2.456161 5.747451 7.889007 5.644797 4.820566 47 H 5.842588 9.707847 11.458212 3.488539 8.913237 48 H 4.847530 7.635430 9.765493 3.488565 7.219200 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531735 3.905341 3.075136 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818639 4.482312 17 C 3.573398 3.637193 1.393821 3.638624 4.925897 18 C 3.677314 4.447543 5.913083 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838489 5.817750 20 C 4.743185 4.798093 2.435651 4.690824 6.173754 21 C 4.908808 2.534344 3.634434 6.131025 5.437113 22 C 3.915861 4.591308 6.199819 4.752889 2.436930 23 C 5.063109 5.076349 2.789100 5.180202 6.522414 24 C 4.944727 5.565193 7.049319 5.337734 3.586703 25 C 5.647764 3.482866 4.230575 6.577862 6.158292 26 C 6.169479 6.707342 8.342671 6.602223 4.727624 27 C 5.224437 5.801336 7.058312 5.391859 4.123072 28 C 7.360381 7.830121 9.444391 7.679139 5.974444 29 C 6.585158 7.066729 8.326650 6.662291 5.506886 30 C 7.541999 7.990000 9.440541 7.708093 6.303167 31 C 8.921024 9.314700 10.743318 9.019272 7.718509 32 H 1.092440 2.818192 2.632073 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584238 34 H 2.763595 1.088427 2.829342 4.234781 3.124236 35 H 2.166123 4.184943 3.545953 1.089664 2.747350 36 H 2.173305 4.243530 2.706238 1.091575 3.444015 37 H 2.164023 4.701772 4.015482 1.092057 2.717031 38 H 3.226266 2.421530 2.732429 3.781751 3.762083 39 H 3.769775 3.874662 2.128794 3.657346 4.961791 40 H 5.135174 5.076603 3.422168 5.610732 6.452105 41 H 5.629619 5.706789 3.420859 5.400964 7.035451 42 H 5.100024 2.872167 3.948746 6.410295 5.617550 43 H 4.949695 5.471040 7.202025 5.791728 3.495944 44 H 6.495766 4.466435 5.026147 7.293370 6.997883 45 H 6.352802 6.889997 8.610549 6.900626 4.854694 46 H 4.573724 5.193840 6.211218 4.641274 3.716933 47 H 8.298171 8.735680 10.428527 8.649607 6.869484 48 H 7.048104 7.490997 8.572912 6.996042 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828713 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770554 4.311577 6.817376 4.527925 4.993318 22 C 6.655309 7.304536 1.365202 8.002886 8.564826 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911163 7.809542 1.474491 9.261415 9.175920 25 C 4.891874 4.334082 7.260530 5.559545 5.060139 26 C 9.121514 9.165388 2.508653 10.484641 10.527539 27 C 8.106989 7.588398 2.483274 9.410399 8.960105 28 C 10.315356 10.158981 3.777490 11.672006 11.535155 29 C 9.426497 8.755990 3.761400 10.713403 10.118218 30 C 10.455558 9.979260 4.268881 11.779449 11.353160 31 C 11.805017 11.200683 5.702461 13.114976 12.565622 32 H 2.729752 3.852397 4.308329 3.955252 4.813367 33 H 4.129990 4.489635 3.627318 5.458383 5.741181 34 H 2.885644 4.120910 4.780950 4.156782 5.109393 35 H 4.551905 3.852931 4.097886 5.573258 5.002617 36 H 3.361479 3.016070 5.347726 4.144477 3.856224 37 H 4.532274 4.639149 4.297091 5.493852 5.581742 38 H 4.018291 2.897635 4.945043 5.073157 4.216858 39 H 3.347142 1.082491 6.631364 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711100 4.810490 7.082716 4.396829 5.373121 43 H 7.574987 8.343801 2.209195 8.910944 9.590539 44 H 5.775770 4.881636 7.971030 6.339238 5.513383 45 H 9.244662 9.555652 2.738131 10.608525 10.890626 46 H 7.344180 6.628532 2.670667 8.604238 7.990021 47 H 11.246487 11.188686 4.651205 12.611124 12.563071 48 H 9.763968 8.836370 4.628264 10.997779 10.167158 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064790 8.843784 0.000000 24 C 7.802338 2.535992 9.801307 0.000000 25 C 2.091251 7.685063 5.607208 7.944975 0.000000 26 C 8.860790 3.022856 11.099306 1.399540 9.080859 27 C 7.936861 3.768115 9.760568 1.398756 7.720725 28 C 9.888782 4.404176 12.203767 2.419884 9.895968 29 C 9.067278 4.948843 10.994806 2.420110 8.659494 30 C 9.985077 5.207664 12.159774 2.794543 9.706898 31 C 11.210673 6.617583 13.435060 4.228140 10.781507 32 H 4.949346 4.215000 4.827118 5.691297 6.038678 33 H 3.193495 3.840111 6.118093 4.646364 3.874323 34 H 2.645576 4.612646 5.095259 6.041803 4.138876 35 H 6.409983 4.863151 5.732616 4.903160 6.530397 36 H 6.161584 5.777407 4.325822 6.400530 6.584987 37 H 7.010156 4.625232 5.933985 5.362596 7.595336 38 H 3.695426 5.686329 5.117753 5.629181 3.157135 39 H 4.696116 7.296691 3.367186 7.442491 4.277545 40 H 5.036517 8.496844 2.160049 9.970520 6.306281 41 H 5.777093 9.441133 2.140363 9.854996 5.525635 42 H 1.080579 6.939699 5.170022 8.183495 3.150172 43 H 7.619109 1.079313 9.814888 2.940431 8.493788 44 H 3.135821 8.508922 6.193698 8.515235 1.080719 45 H 9.031118 2.725888 11.340419 2.160181 9.479177 46 H 7.315923 4.032310 8.856807 2.142823 6.987174 47 H 10.751054 5.063623 13.193135 3.402070 10.820717 48 H 9.376496 5.889394 11.147975 3.402579 8.736958 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143107 8.073156 7.520611 8.388541 33 H 5.737200 4.932180 6.831402 6.168635 7.020005 34 H 7.075895 6.484047 8.289701 7.789266 8.607727 35 H 6.228325 4.705055 7.171096 5.889974 7.028769 36 H 7.682943 6.378089 8.743795 7.617238 8.718036 37 H 6.505427 5.570956 7.606662 6.820885 7.747031 38 H 6.959859 5.265393 7.809271 6.338734 7.541560 39 H 8.828307 7.042253 9.714186 8.117334 9.400684 40 H 11.134247 10.228530 12.370570 11.558886 12.568296 41 H 11.231739 9.510614 12.167562 10.591843 11.879302 42 H 9.171232 8.481571 10.279455 9.667391 10.508124 43 H 2.911878 4.308463 4.245222 5.306976 5.283365 44 H 9.651408 8.140549 10.355421 8.957833 10.039867 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339491 3.261685 0.000000 34 H 9.971815 2.607927 1.776995 0.000000 35 H 8.275522 3.056800 4.260242 4.741855 0.000000 36 H 10.002439 2.497679 4.720027 4.531786 1.773557 37 H 9.062090 2.474145 4.856485 4.875071 1.772128 38 H 8.709889 4.038314 2.607911 3.470405 3.481980 39 H 10.552871 4.316419 4.532600 4.583815 3.554036 40 H 13.930737 4.477543 6.132899 4.634446 6.440763 41 H 13.029252 5.793657 6.596467 6.109983 5.567817 42 H 11.780064 4.913407 3.572568 2.544425 6.844848 43 H 6.622372 5.148459 4.681871 5.396940 5.917529 44 H 11.017002 6.969715 4.771449 5.191001 7.127658 45 H 4.579729 6.834848 5.941184 7.096626 6.686543 46 H 4.594104 5.578118 4.441555 5.976168 3.856648 47 H 2.673828 8.949029 7.719926 9.129477 8.186924 48 H 2.673286 8.049713 6.655167 8.309871 6.110474 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816386 0.000000 39 H 3.172105 4.713906 2.411613 0.000000 40 H 4.945643 6.135930 6.050704 4.946158 0.000000 41 H 4.526608 6.290913 4.766488 2.496797 4.293170 42 H 6.431113 7.187117 4.525689 5.368887 4.686323 43 H 6.811409 5.584018 6.681903 8.357014 9.336757 44 H 7.267929 8.342360 3.680391 4.659989 7.120929 45 H 7.986544 6.708181 7.486715 9.330536 11.168732 46 H 5.554940 4.968836 4.350265 6.025492 9.475628 47 H 9.725717 8.515271 8.840225 10.770717 13.271304 48 H 7.866921 7.239248 6.419539 8.091042 11.901752 41 42 43 44 45 41 H 0.000000 42 H 6.245814 0.000000 43 H 10.485728 7.604721 0.000000 44 H 5.789357 4.165970 9.320089 0.000000 45 H 11.665532 9.218061 2.251060 10.132366 0.000000 46 H 8.494202 7.927839 4.779872 7.380631 4.288990 47 H 13.217116 11.093158 4.694035 11.287998 2.451716 48 H 10.537402 10.067911 6.327539 8.914902 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7710213812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2284 1878. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000673 -0.000003467 -0.000002439 2 9 0.000000521 -0.000002535 -0.000000474 3 9 -0.000000131 0.000001702 0.000000550 4 8 -0.000000203 0.000001848 0.000000791 5 7 0.000000483 -0.000001062 0.000003450 6 7 0.000000111 -0.000000178 -0.000001669 7 7 -0.000000135 0.000000251 0.000004149 8 7 0.000000141 -0.000001172 0.000006387 9 7 -0.000000454 0.000002536 -0.000000850 10 6 -0.000000147 0.000000351 0.000000139 11 6 0.000000132 -0.000000504 -0.000001774 12 6 0.000000235 -0.000001316 0.000001749 13 6 -0.000000159 0.000000524 0.000000225 14 6 -0.000000152 0.000001152 -0.000003298 15 6 0.000000360 -0.000001420 -0.000001848 16 6 -0.000000086 -0.000000858 -0.000000015 17 6 -0.000000516 0.000002253 0.000000663 18 6 0.000000172 -0.000001500 -0.000002025 19 6 0.000000416 -0.000000453 0.000000231 20 6 -0.000000535 0.000002697 0.000000843 21 6 -0.000000104 -0.000002019 0.000004545 22 6 0.000000749 -0.000003207 -0.000002326 23 6 -0.000000569 0.000001324 0.000000111 24 6 0.000000241 -0.000000539 -0.000001646 25 6 -0.000000241 0.000000366 0.000006172 26 6 0.000000446 -0.000001597 -0.000002071 27 6 -0.000000187 0.000001319 -0.000001350 28 6 0.000000153 -0.000000872 -0.000001661 29 6 -0.000000488 0.000002008 -0.000000829 30 6 -0.000000190 0.000001074 -0.000001393 31 6 -0.000000374 0.000001804 -0.000000961 32 1 0.000000344 -0.000001409 -0.000002231 33 1 0.000000277 -0.000001670 0.000001581 34 1 0.000000524 -0.000002715 0.000001144 35 1 -0.000000390 0.000002315 -0.000002727 36 1 -0.000000253 0.000001814 -0.000003087 37 1 -0.000000092 0.000000818 -0.000004544 38 1 -0.000000411 0.000001738 0.000002091 39 1 -0.000000662 0.000003365 0.000000996 40 1 0.000000259 -0.000001561 -0.000000288 41 1 -0.000000852 0.000004074 0.000001060 42 1 0.000000545 -0.000003277 0.000004219 43 1 0.000000917 -0.000004331 -0.000002616 44 1 -0.000000423 0.000001439 0.000007028 45 1 0.000000648 -0.000002963 -0.000002625 46 1 -0.000000325 0.000001977 -0.000000760 47 1 0.000000385 -0.000001564 -0.000002184 48 1 -0.000000655 0.000003442 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007028 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000062 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -5.00D-12 DEPred=-2.52D-11 R= 1.98D-01 Trust test= 1.98D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.65203691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 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-0.00000 2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 -0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.664303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737037 2.564738 2 9 0 -3.544782 -1.107382 1.738446 3 9 0 -7.011331 -1.099635 -1.401449 4 8 0 -0.866040 0.263516 -1.274672 5 7 0 -2.120282 2.042328 0.700361 6 7 0 1.542530 -1.025592 0.240067 7 7 0 -1.828674 2.733640 -0.426288 8 7 0 -3.467633 3.764062 0.718084 9 7 0 8.636051 0.981089 -1.648144 10 6 0 -1.556169 -0.220546 -0.145392 11 6 0 -0.890699 -1.571295 0.260463 12 6 0 -1.423972 0.804105 1.004508 13 6 0 -3.034902 -0.459602 -0.480264 14 6 0 -0.808293 -2.532537 -0.929259 15 6 0 0.475836 -1.395599 0.874107 16 6 0 -3.959173 -0.888801 0.467905 17 6 0 -3.520960 -0.258222 -1.770973 18 6 0 2.648816 -0.981789 1.064796 19 6 0 -5.295033 -1.111734 0.193865 20 6 0 -4.854961 -0.468465 -2.098813 21 6 0 -3.099410 2.671285 1.364293 22 6 0 2.405623 -1.334641 2.360994 23 6 0 -5.718567 -0.891585 -1.105097 24 6 0 3.945445 -0.568350 0.497393 25 6 0 -2.664465 3.753311 -0.371614 26 6 0 5.125017 -0.624005 1.248543 27 6 0 4.006354 -0.107741 -0.821943 28 6 0 6.332199 -0.226146 0.702680 29 6 0 5.208941 0.291747 -1.378971 30 6 0 6.379061 0.234956 -0.616914 31 6 0 7.627776 0.647588 -1.187570 32 1 0 -1.534381 -2.011842 1.025327 33 1 0 -0.367372 1.031247 1.152891 34 1 0 -1.840883 0.414369 1.931311 35 1 0 -0.152124 -2.126584 -1.698682 36 1 0 -1.796691 -2.698715 -1.361682 37 1 0 -0.410313 -3.496092 -0.604048 38 1 0 -1.061908 1.216725 -1.353980 39 1 0 -2.822814 0.065079 -2.532455 40 1 0 -5.975418 -1.444193 0.967211 41 1 0 -5.224013 -0.310114 -3.104712 42 1 0 -3.501669 2.306718 2.298600 43 1 0 3.091892 -1.375240 3.193040 44 1 0 -2.689615 4.510798 -1.142026 45 1 0 5.107722 -0.987179 2.269420 46 1 0 3.094626 -0.066181 -1.404086 47 1 0 7.240168 -0.273699 1.292419 48 1 0 5.246080 0.648803 -2.401647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621135 4.258392 6.295940 0.000000 5 N 5.098830 3.609361 6.181577 2.939057 0.000000 6 N 2.557018 5.304015 8.710258 3.123690 4.800021 7 N 5.965131 4.731231 6.519576 2.783511 1.353620 8 N 7.173612 4.977755 6.380107 4.795121 2.186329 9 N 9.344853 12.814188 15.787047 9.536463 11.060761 10 C 3.868203 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690246 2.947928 6.374279 2.407943 1.452773 13 C 5.022889 2.366911 4.131611 2.420320 2.913771 14 C 3.907573 4.078736 6.383875 2.817899 5.030543 15 C 1.746420 4.122562 7.830927 3.028290 4.311538 16 C 5.224232 1.354168 3.585332 3.732544 3.468007 17 C 6.263102 3.610770 3.609324 2.750841 3.655396 18 C 2.534896 6.231391 9.970692 4.402057 5.658834 19 C 6.523386 2.334337 2.343256 4.864555 4.503742 20 C 7.400923 4.104795 2.352578 4.138417 4.649508 21 C 5.974311 3.823175 6.096909 4.213007 1.339807 22 C 1.715954 5.987198 10.143482 5.145479 5.886038 23 C 7.484980 3.585756 1.342516 4.990995 4.981483 24 C 3.981276 7.611457 11.132781 5.194478 6.606806 25 C 7.101036 5.371558 6.595975 4.028464 2.091107 26 C 4.702330 8.697072 12.431397 6.561026 7.739780 27 C 4.972725 8.035827 11.077412 4.907445 6.669024 28 C 6.075434 9.970162 13.536622 7.480931 8.751595 29 C 6.288950 9.396995 12.299248 6.075942 7.817012 30 C 6.760022 10.287480 13.479586 7.274954 8.788666 31 C 8.189624 11.681932 14.744558 8.502941 10.026676 32 H 2.768345 2.316959 6.059567 3.303624 4.109158 33 H 3.302310 3.874602 7.430175 2.594445 2.073587 34 H 3.426732 2.292640 6.335064 3.354312 2.059988 35 H 4.375195 4.935864 6.942024 2.530225 5.197007 36 H 4.777789 3.898584 5.454458 3.106203 5.180176 37 H 3.805498 4.584551 7.067694 3.846047 5.941344 38 H 5.231070 4.596654 6.384623 0.976351 2.453996 39 H 6.480282 4.487371 4.492150 2.334601 3.854110 40 H 6.918757 2.572204 2.608139 5.835071 5.204720 41 H 8.358690 5.187642 2.592095 4.761305 5.444787 42 H 5.873631 3.460016 6.132808 4.887688 2.128966 43 H 2.451548 6.799489 11.102271 6.189605 6.712673 44 H 8.037820 6.371214 7.086712 4.624114 3.132391 45 H 4.431611 8.669614 12.663308 7.057666 7.992741 46 H 4.903117 7.418985 10.158661 3.976471 6.005812 47 H 6.773650 10.826316 14.527364 8.519927 9.660877 48 H 7.111390 9.874402 12.421818 6.227080 8.113425 6 7 8 9 10 6 N 0.000000 7 N 5.093218 0.000000 8 N 6.947735 2.248898 0.000000 9 N 7.609872 10.680583 12.642909 0.000000 10 C 3.224688 2.979996 4.502930 10.372249 0.000000 11 C 2.493755 4.459136 5.942730 10.045716 1.559517 12 C 3.568235 2.435993 3.608314 10.405382 1.545851 13 C 4.668202 3.413898 4.411647 11.817390 1.534907 14 C 3.027304 5.387650 7.030859 10.102376 2.553247 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508118 4.296590 4.685438 12.907898 2.568488 17 C 5.502006 3.690968 4.730435 12.220634 2.550361 18 C 1.380567 6.006302 7.749468 6.860024 4.441390 19 C 6.838262 5.214129 5.233315 14.207323 3.858552 20 C 6.834372 4.712667 5.270092 13.576146 3.841790 21 C 6.039734 2.196551 1.321868 12.233257 3.608798 22 C 2.310578 6.499932 7.949280 7.762347 4.818607 23 C 7.385862 5.360438 5.483223 14.486438 4.323990 24 C 2.459530 6.715414 8.589076 5.385711 5.549945 25 C 6.396161 1.319570 1.353749 11.705402 4.131711 26 C 3.743328 7.901434 9.662823 4.826437 6.836963 27 C 2.835620 6.502118 8.557045 4.827242 5.604650 28 C 4.877914 8.754127 10.581054 3.505928 7.933826 29 C 4.218914 7.509892 9.577972 3.506099 6.895714 30 C 5.071038 8.581764 10.544866 2.591169 7.962266 31 C 6.470540 9.713682 11.681268 1.157571 9.283568 32 H 3.325162 4.971257 6.098600 10.933562 2.140047 33 H 2.951536 2.743602 4.155592 9.429207 2.160037 34 H 4.047379 3.307180 3.916462 11.086019 2.190177 35 H 2.800497 5.296375 7.178654 9.321599 2.831437 36 H 4.063907 5.512392 6.991778 11.066397 2.771018 37 H 3.260291 6.391628 7.987808 10.147512 3.500365 38 H 3.788412 1.936382 4.070613 9.705281 1.941835 39 H 5.285137 3.541959 4.966314 11.529384 2.717360 40 H 7.564622 6.049100 5.785929 15.040516 4.718577 41 H 7.581923 5.288357 5.856411 13.996077 4.713670 42 H 6.386376 3.225862 2.150125 12.831926 4.018100 43 H 3.353033 7.361685 8.692825 7.728328 5.838058 44 H 7.104424 2.100426 2.150102 11.873741 4.966245 45 H 4.102480 8.320152 9.925605 5.627655 7.129269 46 H 2.456157 5.747518 7.889081 5.644797 4.820584 47 H 5.842590 9.707828 11.458201 3.488538 8.913229 48 H 4.847528 7.635492 9.765570 3.488565 7.219213 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075133 0.000000 15 C 1.508259 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818636 4.482315 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677313 4.447546 5.913082 4.281667 2.220235 19 C 4.428746 4.394621 2.447022 4.838484 5.817752 20 C 4.743184 4.798095 2.435651 4.690818 6.173753 21 C 4.908801 2.534343 3.634420 6.131016 5.437114 22 C 3.915862 4.591306 6.199819 4.752891 2.436930 23 C 5.063109 5.076351 2.789100 5.180196 6.522415 24 C 4.944727 5.565199 7.049318 5.337732 3.586704 25 C 5.647760 3.482865 4.230563 6.577859 6.158294 26 C 6.169481 6.707332 8.342666 6.602232 4.727626 27 C 5.224434 5.801364 7.058317 5.391843 4.123071 28 C 7.360382 7.830115 9.444387 7.679146 5.974445 29 C 6.585156 7.066755 8.326653 6.662276 5.506885 30 C 7.541998 7.990011 9.440540 7.708088 6.303168 31 C 8.921023 9.314711 10.743317 9.019267 7.718508 32 H 1.092440 2.818188 2.632074 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584241 34 H 2.763593 1.088427 2.829347 4.234779 3.124236 35 H 2.166123 4.184946 3.545953 1.089664 2.747347 36 H 2.173305 4.243527 2.706232 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781755 3.762082 39 H 3.769773 3.874665 2.128794 3.657341 4.961788 40 H 5.135175 5.076603 3.422168 5.610728 6.452108 41 H 5.629617 5.706792 3.420860 5.400958 7.035449 42 H 5.100015 2.872167 3.948732 6.410283 5.617551 43 H 4.949695 5.471038 7.202025 5.791729 3.495944 44 H 6.495763 4.466434 5.026135 7.293367 6.997885 45 H 6.352806 6.889973 8.610542 6.900645 4.854696 46 H 4.573719 5.193886 6.211227 4.641244 3.716931 47 H 8.298173 8.735667 10.428520 8.649619 6.869486 48 H 7.048100 7.491035 8.572919 6.996019 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828709 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770532 4.311567 6.817386 4.527902 4.993305 22 C 6.655313 7.304534 1.365202 8.002890 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911166 7.809537 1.474491 9.261417 9.175915 25 C 4.891856 4.334072 7.260538 5.559525 5.060126 26 C 9.121514 9.165380 2.508653 10.484640 10.527532 27 C 8.106995 7.588396 2.483274 9.410402 8.960101 28 C 10.315356 10.158972 3.777490 11.672004 11.535147 29 C 9.426503 8.755987 3.761400 10.713405 10.118212 30 C 10.455561 9.979253 4.268881 11.779449 11.353153 31 C 11.805019 11.200677 5.702461 13.114975 12.565614 32 H 2.729754 3.852398 4.308330 3.955254 4.813368 33 H 4.129991 4.489635 3.627323 5.458383 5.741182 34 H 2.885648 4.120916 4.780952 4.156786 5.109400 35 H 4.551904 3.852929 4.097881 5.573255 5.002614 36 H 3.361474 3.016062 5.347725 4.144470 3.856215 37 H 4.532269 4.639142 4.297095 5.493844 5.581733 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083101 42 H 3.711077 4.810480 7.082727 4.396804 5.373107 43 H 7.574992 8.343799 2.209195 8.910949 9.590539 44 H 5.775753 4.881624 7.971037 6.339217 5.513368 45 H 9.244659 9.555642 2.738132 10.608523 10.890619 46 H 7.344190 6.628534 2.670667 8.604244 7.990019 47 H 11.246484 11.188676 4.651206 12.611122 12.563062 48 H 9.763976 8.836370 4.628265 10.997784 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880860 0.000000 23 C 5.064771 8.843786 0.000000 24 C 7.802354 2.535993 9.801305 0.000000 25 C 2.091251 7.685063 5.607190 7.944989 0.000000 26 C 8.860785 3.022854 11.099303 1.399540 9.080850 27 C 7.936906 3.768117 9.760567 1.398756 7.720774 28 C 9.888785 4.404175 12.203762 2.419884 9.895966 29 C 9.067325 4.948845 10.994804 2.420110 8.659545 30 C 9.985103 5.207665 12.159770 2.794542 9.706924 31 C 11.210703 6.617583 13.435055 4.228140 10.781537 32 H 4.949332 4.215002 4.827121 5.691298 6.038669 33 H 3.193500 3.840110 6.118094 4.646373 3.874323 34 H 2.645575 4.612643 5.095265 6.041808 4.138875 35 H 6.409981 4.863148 5.732613 4.903153 6.530401 36 H 6.161568 5.777409 4.325814 6.400527 6.584976 37 H 7.010146 4.625239 5.933976 5.362599 7.595332 38 H 3.695425 5.686323 5.117751 5.629180 3.157135 39 H 4.696111 7.296685 3.367186 7.442483 4.277541 40 H 5.036493 8.496851 2.160048 9.970524 6.306259 41 H 5.777083 9.441130 2.140363 9.854989 5.525625 42 H 1.080579 6.939704 5.170003 8.183512 3.150171 43 H 7.619114 1.079313 9.814892 2.940431 8.493789 44 H 3.135821 8.508922 6.193678 8.515249 1.080719 45 H 9.031092 2.725886 11.340416 2.160181 9.479145 46 H 7.315990 4.032312 8.856808 2.142823 6.987249 47 H 10.751044 5.063622 13.193129 3.402070 10.820701 48 H 9.376563 5.889396 11.147974 3.402579 8.737032 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806136 6.143105 8.073158 7.520609 8.388541 33 H 5.737189 4.932214 6.831396 6.168667 7.020018 34 H 7.075885 6.484071 8.289695 7.789289 8.607736 35 H 6.228330 4.705032 7.171098 5.889954 7.028760 36 H 7.682951 6.378071 8.743800 7.617220 8.718029 37 H 6.505448 5.570937 7.606678 6.820868 7.747031 38 H 6.959846 5.265411 7.809260 6.338751 7.541563 39 H 8.828296 7.042248 9.714174 8.117327 9.400674 40 H 11.134249 10.228536 12.370572 11.558891 12.568299 41 H 11.231730 9.510607 12.167551 10.591834 11.879292 42 H 9.171230 8.481615 10.279460 9.667438 10.508151 43 H 2.911875 4.308466 4.245220 5.306979 5.283366 44 H 9.651398 8.140599 10.355419 8.957886 10.039893 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339505 3.261683 0.000000 34 H 9.971826 2.607921 1.776995 0.000000 35 H 8.275512 3.056800 4.260246 4.741856 0.000000 36 H 10.002431 2.497682 4.720027 4.531783 1.773557 37 H 9.062089 2.474144 4.856488 4.875067 1.772128 38 H 8.709892 4.038313 2.607908 3.470405 3.481988 39 H 10.552861 4.316420 4.532599 4.583820 3.554034 40 H 13.930740 4.477546 6.132900 4.634450 6.440761 41 H 13.029240 5.793659 6.596468 6.109990 5.567813 42 H 11.780095 4.913391 3.572575 2.544425 6.844844 43 H 6.622372 5.148461 4.681869 5.396937 5.917526 44 H 11.017033 6.969707 4.771449 5.191000 7.127662 45 H 4.579728 6.834854 5.941156 7.096602 6.686558 46 H 4.594104 5.578113 4.441611 5.976207 3.856609 47 H 2.673828 8.949032 7.719910 9.129463 8.186931 48 H 2.673286 8.049710 6.655212 8.309905 6.110445 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816390 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945637 6.135922 6.050701 4.946158 0.000000 41 H 4.526599 6.290905 4.766488 2.496798 4.293169 42 H 6.431095 7.187103 4.525688 5.368881 4.686296 43 H 6.811412 5.584025 6.681896 8.357008 9.336766 44 H 7.267919 8.342357 3.680390 4.659984 7.120906 45 H 7.986562 6.708217 7.486692 9.330523 11.168733 46 H 5.554909 4.968797 4.350303 6.025491 9.475635 47 H 9.725727 8.515296 8.840207 10.770703 13.271305 48 H 7.866895 7.239220 6.419568 8.091038 11.901759 41 42 43 44 45 41 H 0.000000 42 H 6.245803 0.000000 43 H 10.485726 7.604728 0.000000 44 H 5.789344 4.165970 9.320089 0.000000 45 H 11.665524 9.218038 2.251052 10.132333 0.000000 46 H 8.494197 7.927902 4.779876 7.380708 4.288990 47 H 13.217106 11.093151 4.694032 11.287981 2.451716 48 H 10.537394 10.067974 6.327543 8.914982 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745637 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714576160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2626 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2836 2542. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000796 -0.000003613 -0.000002504 2 9 0.000000487 -0.000002529 -0.000000479 3 9 -0.000000443 0.000001665 0.000000439 4 8 -0.000000447 0.000001585 0.000000670 5 7 0.000000054 -0.000001112 0.000003410 6 7 0.000000116 -0.000000414 -0.000001721 7 7 -0.000000328 0.000000694 0.000004483 8 7 0.000000158 -0.000001023 0.000006020 9 7 -0.000000297 0.000002573 -0.000000899 10 6 0.000000096 -0.000000067 0.000000259 11 6 0.000000164 -0.000000382 -0.000001841 12 6 0.000000231 -0.000001557 0.000001541 13 6 -0.000000017 0.000000556 0.000000380 14 6 -0.000000180 0.000001284 -0.000003033 15 6 0.000000128 -0.000001067 -0.000001954 16 6 0.000000284 -0.000000805 0.000000045 17 6 -0.000000466 0.000002326 0.000000662 18 6 0.000000506 -0.000001343 -0.000001831 19 6 -0.000000147 -0.000000459 -0.000000203 20 6 -0.000000597 0.000002695 0.000000744 21 6 0.000000404 -0.000001893 0.000004697 22 6 0.000000637 -0.000003160 -0.000002451 23 6 -0.000000044 0.000001306 0.000000619 24 6 0.000000035 -0.000000644 -0.000001752 25 6 -0.000000260 0.000000360 0.000005998 26 6 0.000000298 -0.000001592 -0.000002176 27 6 -0.000000192 0.000001196 -0.000000905 28 6 0.000000292 -0.000000703 -0.000002252 29 6 -0.000000137 0.000002113 -0.000000782 30 6 -0.000000024 0.000001026 -0.000001202 31 6 -0.000000809 0.000001710 -0.000000833 32 1 0.000000329 -0.000001537 -0.000002254 33 1 0.000000281 -0.000001589 0.000001669 34 1 0.000000483 -0.000002776 0.000001235 35 1 -0.000000373 0.000002299 -0.000002800 36 1 -0.000000305 0.000001766 -0.000003139 37 1 -0.000000015 0.000000766 -0.000004608 38 1 -0.000000406 0.000001854 0.000002078 39 1 -0.000000668 0.000003368 0.000000924 40 1 0.000000343 -0.000001542 -0.000000265 41 1 -0.000000776 0.000004078 0.000001111 42 1 0.000000537 -0.000003351 0.000004303 43 1 0.000000882 -0.000004333 -0.000002581 44 1 -0.000000456 0.000001428 0.000007097 45 1 0.000000647 -0.000003078 -0.000002579 46 1 -0.000000421 0.000002073 -0.000000813 47 1 0.000000309 -0.000001646 -0.000002210 48 1 -0.000000689 0.000003491 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007097 RMS 0.000001926 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 0.000000092 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.32D-11 DEPred=-9.66D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.13750765D-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: 0.17301 0.82699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.296096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737047 2.564738 2 9 0 -3.544779 -1.107377 1.738451 3 9 0 -7.011337 -1.099636 -1.401434 4 8 0 -0.866043 0.263502 -1.274681 5 7 0 -2.120274 2.042329 0.700346 6 7 0 1.542528 -1.025594 0.240069 7 7 0 -1.828664 2.733634 -0.426308 8 7 0 -3.467611 3.764073 0.718065 9 7 0 8.636044 0.981115 -1.648133 10 6 0 -1.556169 -0.220552 -0.145395 11 6 0 -0.890701 -1.571300 0.260465 12 6 0 -1.423968 0.804105 1.004498 13 6 0 -3.034904 -0.459607 -0.480262 14 6 0 -0.808295 -2.532546 -0.929253 15 6 0 0.475834 -1.395603 0.874108 16 6 0 -3.959173 -0.888800 0.467911 17 6 0 -3.520965 -0.258231 -1.770971 18 6 0 2.648814 -0.981793 1.064798 19 6 0 -5.295035 -1.111732 0.193875 20 6 0 -4.854967 -0.468473 -2.098807 21 6 0 -3.099393 2.671298 1.364279 22 6 0 2.405622 -1.334649 2.360994 23 6 0 -5.718571 -0.891587 -1.105086 24 6 0 3.945442 -0.568350 0.497396 25 6 0 -2.664448 3.753311 -0.371636 26 6 0 5.125019 -0.624040 1.248534 27 6 0 4.006343 -0.107700 -0.821926 28 6 0 6.332200 -0.226174 0.702673 29 6 0 5.208930 0.291795 -1.378952 30 6 0 6.379056 0.234969 -0.616906 31 6 0 7.627769 0.647608 -1.187560 32 1 0 -1.534383 -2.011844 1.025330 33 1 0 -0.367367 1.031244 1.152880 34 1 0 -1.840880 0.414375 1.931304 35 1 0 -0.152127 -2.126596 -1.698679 36 1 0 -1.796694 -2.698727 -1.361676 37 1 0 -0.410315 -3.496100 -0.604039 38 1 0 -1.061907 1.216711 -1.353992 39 1 0 -2.822821 0.065066 -2.532457 40 1 0 -5.975418 -1.444187 0.967225 41 1 0 -5.224021 -0.310125 -3.104705 42 1 0 -3.501651 2.306739 2.298589 43 1 0 3.091891 -1.375247 3.193041 44 1 0 -2.689596 4.510794 -1.142052 45 1 0 5.107730 -0.987248 2.269398 46 1 0 3.094611 -0.066113 -1.404060 47 1 0 7.240174 -0.273755 1.292403 48 1 0 5.246063 0.648884 -2.401616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621142 4.258392 6.295939 0.000000 5 N 5.098839 3.609367 6.181579 2.939057 0.000000 6 N 2.557018 5.304011 8.710259 3.123691 4.800013 7 N 5.965139 4.731236 6.519580 2.783511 1.353620 8 N 7.173621 4.977768 6.380120 4.795123 2.186329 9 N 9.344852 12.814180 15.787049 9.536461 11.060737 10 C 3.868207 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359761 2.392442 3.842351 12 C 3.690254 2.947930 6.374278 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913773 14 C 3.907569 4.078737 6.383879 2.817896 5.030544 15 C 1.746420 4.122559 7.830927 3.028293 4.311537 16 C 5.224230 1.354168 3.585332 3.732544 3.468011 17 C 6.263104 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231386 9.970692 4.402060 5.658828 19 C 6.523384 2.334337 2.343256 4.864555 4.503746 20 C 7.400923 4.104795 2.352578 4.138416 4.649509 21 C 5.974319 3.823187 6.096918 4.213009 1.339807 22 C 1.715954 5.987194 10.143481 5.145484 5.886040 23 C 7.484979 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611451 11.132781 5.194480 6.606795 25 C 7.101044 5.371567 6.595984 4.028464 2.091107 26 C 4.702330 8.697071 12.431398 6.561034 7.739787 27 C 4.972724 8.035816 11.077411 4.907435 6.668986 28 C 6.075434 9.970159 13.536624 7.480937 8.751596 29 C 6.288949 9.396984 12.299248 6.075933 7.816973 30 C 6.760022 10.287473 13.479587 7.274952 8.788646 31 C 8.189623 11.681924 14.744559 8.502939 10.026653 32 H 2.768344 2.316958 6.059565 3.303623 4.109161 33 H 3.302318 3.874602 7.430175 2.594448 2.073587 34 H 3.426741 2.292639 6.335061 3.354312 2.059989 35 H 4.375193 4.935865 6.942029 2.530221 5.197005 36 H 4.777786 3.898587 5.454464 3.106200 5.180178 37 H 3.805491 4.584553 7.067699 3.846044 5.941345 38 H 5.231077 4.596656 6.384624 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854109 40 H 6.918754 2.572204 2.608139 5.835071 5.204724 41 H 8.358690 5.187642 2.592095 4.761304 5.444787 42 H 5.873639 3.460029 6.132818 4.887689 2.128966 43 H 2.451548 6.799484 11.102269 6.189611 6.712676 44 H 8.037828 6.371223 7.086723 4.624114 3.132391 45 H 4.431611 8.669616 12.663310 7.057679 7.992766 46 H 4.903116 7.418970 10.158659 3.976451 6.005753 47 H 6.773650 10.826315 14.527367 8.519936 9.660888 48 H 7.111389 9.874387 12.421817 6.227065 8.113370 6 7 8 9 10 6 N 0.000000 7 N 5.093210 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609872 10.680557 12.642872 0.000000 10 C 3.224685 2.979996 4.502934 10.372243 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568228 2.435994 3.608314 10.405365 1.545850 13 C 4.668201 3.413900 4.411655 11.817387 1.534907 14 C 3.027307 5.387649 7.030863 10.102383 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508115 4.296594 4.685450 12.907893 2.568488 17 C 5.502007 3.690969 4.730442 12.220635 2.550361 18 C 1.380567 6.006297 7.749460 6.860023 4.441389 19 C 6.838261 5.214133 5.233329 14.207320 3.858552 20 C 6.834374 4.712669 5.270101 13.576148 3.841790 21 C 6.039725 2.196551 1.321868 12.233226 3.608801 22 C 2.310578 6.499935 7.949280 7.762346 4.818609 23 C 7.385862 5.360442 5.483235 14.486438 4.323990 24 C 2.459530 6.715402 8.589060 5.385711 5.549943 25 C 6.396152 1.319570 1.353749 11.705368 4.131713 26 C 3.743326 7.901442 9.662827 4.826437 6.836967 27 C 2.835621 6.502077 8.556997 4.827242 5.604638 28 C 4.877913 8.754129 10.581050 3.505928 7.933828 29 C 4.218915 7.509849 9.577921 3.506099 6.895703 30 C 5.071038 8.581744 10.544837 2.591169 7.962262 31 C 6.470540 9.713658 11.681234 1.157571 9.283562 32 H 3.325163 4.971259 6.098607 10.933563 2.140047 33 H 2.951526 2.743602 4.155591 9.429188 2.160037 34 H 4.047374 3.307180 3.916463 11.086004 2.190176 35 H 2.800500 5.296371 7.178654 9.321608 2.831436 36 H 4.063909 5.512393 6.991786 11.066405 2.771018 37 H 3.260294 6.391627 7.987812 10.147522 3.500365 38 H 3.788409 1.936380 4.070613 9.705271 1.941836 39 H 5.285140 3.541958 4.966317 11.529386 2.717360 40 H 7.564620 6.049106 5.785944 15.040512 4.718577 41 H 7.581925 5.288358 5.856419 13.996082 4.713669 42 H 6.386367 3.225862 2.150125 12.831895 4.018104 43 H 3.353033 7.361688 8.692824 7.728327 5.838060 44 H 7.104415 2.100426 2.150102 11.873705 4.966247 45 H 4.102477 8.320178 9.925632 5.627655 7.129278 46 H 2.456161 5.747453 7.889012 5.644797 4.820564 47 H 5.842589 9.707841 11.458211 3.488538 8.913234 48 H 4.847530 7.635430 9.765497 3.488565 7.219197 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818638 4.482313 17 C 3.573398 3.637194 1.393821 3.638623 4.925897 18 C 3.677313 4.447541 5.913082 4.281668 2.220235 19 C 4.428746 4.394621 2.447022 4.838487 5.817750 20 C 4.743185 4.798094 2.435651 4.690822 6.173753 21 C 4.908805 2.534343 3.634426 6.131020 5.437113 22 C 3.915862 4.591308 6.199819 4.752889 2.436930 23 C 5.063109 5.076350 2.789100 5.180200 6.522415 24 C 4.944727 5.565191 7.049317 5.337735 3.586704 25 C 5.647762 3.482865 4.230569 6.577860 6.158292 26 C 6.169479 6.707338 8.342669 6.602225 4.727624 27 C 5.224436 5.801336 7.058310 5.391859 4.123072 28 C 7.360381 7.830117 9.444388 7.679142 5.974444 29 C 6.585158 7.066727 8.326646 6.662292 5.506886 30 C 7.541999 7.989997 9.440537 7.708094 6.303167 31 C 8.921023 9.314696 10.743314 9.019273 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584239 34 H 2.763594 1.088427 2.829344 4.234780 3.124235 35 H 2.166123 4.184944 3.545955 1.089664 2.747348 36 H 2.173305 4.243528 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781753 3.762083 39 H 3.769774 3.874663 2.128794 3.657344 4.961790 40 H 5.135174 5.076603 3.422168 5.610731 6.452106 41 H 5.629618 5.706791 3.420859 5.400961 7.035451 42 H 5.100020 2.872167 3.948739 6.410289 5.617550 43 H 4.949695 5.471041 7.202026 5.791728 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352803 6.889993 8.610547 6.900629 4.854694 46 H 4.573723 5.193841 6.211215 4.641273 3.716933 47 H 8.298171 8.735676 10.428524 8.649610 6.869484 48 H 7.048103 7.490996 8.572909 6.996042 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770543 4.311572 6.817378 4.527914 4.993311 22 C 6.655311 7.304536 1.365202 8.002888 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809539 1.474491 9.261414 9.175917 25 C 4.891865 4.334077 7.260531 5.559535 5.060133 26 C 9.121514 9.165384 2.508653 10.484640 10.527536 27 C 8.106987 7.588393 2.483274 9.410396 8.960101 28 C 10.315355 10.158977 3.777490 11.672004 11.535151 29 C 9.426495 8.755984 3.761400 10.713400 10.118212 30 C 10.455556 9.979254 4.268880 11.779446 11.353155 31 C 11.805014 11.200678 5.702461 13.114972 12.565616 32 H 2.729752 3.852397 4.308329 3.955252 4.813367 33 H 4.129990 4.489636 3.627317 5.458383 5.741182 34 H 2.885646 4.120913 4.780948 4.156783 5.109396 35 H 4.551906 3.852932 4.097883 5.573258 5.002618 36 H 3.361478 3.016066 5.347726 4.144475 3.856220 37 H 4.532271 4.639145 4.297096 5.493848 5.581737 38 H 4.018290 2.897635 4.945040 5.073156 4.216859 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711089 4.810485 7.082719 4.396816 5.373114 43 H 7.574990 8.343801 2.209195 8.910946 9.590540 44 H 5.775762 4.881630 7.971030 6.339228 5.513375 45 H 9.244662 9.555649 2.738131 10.608525 10.890623 46 H 7.344178 6.628527 2.670667 8.604235 7.990016 47 H 11.246486 11.188682 4.651205 12.611123 12.563067 48 H 9.763966 8.836365 4.628265 10.997776 10.167153 21 22 23 24 25 21 C 0.000000 22 C 6.880860 0.000000 23 C 5.064780 8.843785 0.000000 24 C 7.802339 2.535992 9.801305 0.000000 25 C 2.091251 7.685064 5.607199 7.944974 0.000000 26 C 8.860790 3.022855 11.099304 1.399540 9.080857 27 C 7.936863 3.768115 9.760564 1.398756 7.720727 28 C 9.888782 4.404175 12.203764 2.419884 9.895965 29 C 9.067280 4.948843 10.994802 2.420110 8.659495 30 C 9.985078 5.207664 12.159770 2.794542 9.706897 31 C 11.210674 6.617583 13.435056 4.228140 10.781506 32 H 4.949339 4.215001 4.827119 5.691298 6.038673 33 H 3.193498 3.840112 6.118094 4.646362 3.874323 34 H 2.645576 4.612645 5.095261 6.041801 4.138875 35 H 6.409982 4.863148 5.732617 4.903157 6.530399 36 H 6.161575 5.777408 4.325819 6.400530 6.584980 37 H 7.010151 4.625235 5.933980 5.362602 7.595333 38 H 3.695425 5.686328 5.117753 5.629177 3.157134 39 H 4.696113 7.296690 3.367186 7.442486 4.277543 40 H 5.036505 8.496847 2.160048 9.970521 6.306270 41 H 5.777088 9.441132 2.140363 9.854992 5.525630 42 H 1.080579 6.939702 5.170012 8.183497 3.150172 43 H 7.619114 1.079313 9.814890 2.940431 8.493790 44 H 3.135821 8.508923 6.193688 8.515235 1.080719 45 H 9.031116 2.725888 11.340418 2.160181 9.479173 46 H 7.315928 4.032310 8.856803 2.142823 6.987178 47 H 10.751053 5.063623 13.193132 3.402070 10.820713 48 H 9.376500 5.889394 11.147970 3.402579 8.736960 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143107 8.073157 7.520611 8.388541 33 H 5.737196 4.932179 6.831397 6.168634 7.020001 34 H 7.075891 6.484046 8.289697 7.789264 8.607723 35 H 6.228323 4.705052 7.171094 5.889972 7.028767 36 H 7.682944 6.378087 8.743796 7.617236 8.718035 37 H 6.505435 5.570961 7.606670 6.820891 7.747038 38 H 6.959854 5.265389 7.809265 6.338729 7.541554 39 H 8.828302 7.042247 9.714180 8.117327 9.400677 40 H 11.134248 10.228529 12.370570 11.558884 12.568295 41 H 11.231735 9.510609 12.167557 10.591837 11.879296 42 H 9.171233 8.481574 10.279457 9.667395 10.508126 43 H 2.911877 4.308464 4.245221 5.306976 5.283365 44 H 9.651405 8.140551 10.355418 8.957833 10.039865 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339487 3.261684 0.000000 34 H 9.971811 2.607924 1.776995 0.000000 35 H 8.275520 3.056800 4.260243 4.741856 0.000000 36 H 10.002439 2.497681 4.720026 4.531784 1.773557 37 H 9.062098 2.474144 4.856486 4.875069 1.772128 38 H 8.709883 4.038313 2.607909 3.470405 3.481984 39 H 10.552864 4.316419 4.532600 4.583817 3.554036 40 H 13.930736 4.477544 6.132899 4.634448 6.440764 41 H 13.029245 5.793657 6.596468 6.109986 5.567817 42 H 11.780066 4.913399 3.572572 2.544425 6.844846 43 H 6.622371 5.148460 4.681872 5.396940 5.917525 44 H 11.017000 6.969711 4.771449 5.191000 7.127660 45 H 4.579729 6.834850 5.941179 7.096621 6.686542 46 H 4.594104 5.578117 4.441557 5.976168 3.856644 47 H 2.673828 8.949030 7.719920 9.129472 8.186923 48 H 2.673286 8.049713 6.655166 8.309870 6.110472 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172099 4.713903 2.411614 0.000000 40 H 4.945642 6.135926 6.050703 4.946158 0.000000 41 H 4.526604 6.290909 4.766489 2.496798 4.293169 42 H 6.431104 7.187110 4.525689 5.368883 4.686309 43 H 6.811410 5.584021 6.681901 8.357012 9.336761 44 H 7.267922 8.342358 3.680390 4.659986 7.120918 45 H 7.986547 6.708190 7.486710 9.330531 11.168733 46 H 5.554936 4.968839 4.350263 6.025486 9.475626 47 H 9.725719 8.515280 8.840218 10.770711 13.271304 48 H 7.866918 7.239254 6.419535 8.091035 11.901750 41 42 43 44 45 41 H 0.000000 42 H 6.245808 0.000000 43 H 10.485728 7.604726 0.000000 44 H 5.789350 4.165970 9.320091 0.000000 45 H 11.665529 9.218061 2.251058 10.132362 0.000000 46 H 8.494197 7.927844 4.779872 7.380635 4.288990 47 H 13.217112 11.093158 4.694035 11.287994 2.451716 48 H 10.537395 10.067915 6.327539 8.914905 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714709564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1278 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000779 -0.000003552 -0.000002430 2 9 0.000000496 -0.000002545 -0.000000430 3 9 -0.000000337 0.000001674 0.000000473 4 8 -0.000000362 0.000001706 0.000000739 5 7 0.000000100 -0.000000985 0.000003520 6 7 0.000000005 -0.000000353 -0.000001720 7 7 -0.000000161 0.000000446 0.000004405 8 7 0.000000022 -0.000001170 0.000006336 9 7 -0.000000473 0.000002513 -0.000000829 10 6 -0.000000045 0.000000122 0.000000213 11 6 0.000000113 -0.000000447 -0.000001828 12 6 0.000000241 -0.000001464 0.000001626 13 6 -0.000000137 0.000000521 0.000000308 14 6 -0.000000169 0.000001242 -0.000003130 15 6 0.000000359 -0.000001161 -0.000001994 16 6 0.000000190 -0.000000769 -0.000000160 17 6 -0.000000422 0.000002289 0.000000764 18 6 0.000000274 -0.000001398 -0.000001925 19 6 0.000000114 -0.000000470 0.000000040 20 6 -0.000000487 0.000002724 0.000000742 21 6 0.000000283 -0.000002011 0.000004587 22 6 0.000000651 -0.000003220 -0.000002317 23 6 -0.000000320 0.000001293 0.000000438 24 6 0.000000178 -0.000000586 -0.000001724 25 6 -0.000000200 0.000000420 0.000005938 26 6 0.000000399 -0.000001579 -0.000002064 27 6 -0.000000202 0.000001238 -0.000001153 28 6 0.000000207 -0.000000770 -0.000001911 29 6 -0.000000354 0.000002029 -0.000000869 30 6 -0.000000172 0.000001015 -0.000001249 31 6 -0.000000347 0.000001847 -0.000001018 32 1 0.000000342 -0.000001495 -0.000002246 33 1 0.000000267 -0.000001628 0.000001631 34 1 0.000000521 -0.000002728 0.000001173 35 1 -0.000000382 0.000002300 -0.000002767 36 1 -0.000000272 0.000001788 -0.000003111 37 1 -0.000000043 0.000000788 -0.000004587 38 1 -0.000000406 0.000001771 0.000002075 39 1 -0.000000690 0.000003363 0.000000959 40 1 0.000000302 -0.000001553 -0.000000272 41 1 -0.000000819 0.000004077 0.000001082 42 1 0.000000566 -0.000003294 0.000004189 43 1 0.000000900 -0.000004333 -0.000002591 44 1 -0.000000449 0.000001474 0.000007041 45 1 0.000000634 -0.000002982 -0.000002605 46 1 -0.000000377 0.000001994 -0.000000790 47 1 0.000000347 -0.000001573 -0.000002187 48 1 -0.000000661 0.000003433 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007041 RMS 0.000001920 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 0.000000020 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -4.68D-11 DEPred=-5.30D-11 R= 8.84D-01 Trust test= 8.84D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.68686048D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87498 0.12502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 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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 0.000004 0.000004 YES Predicted change in Energy=-1.078238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737045 2.564738 2 9 0 -3.544781 -1.107376 1.738451 3 9 0 -7.011335 -1.099637 -1.401438 4 8 0 -0.866043 0.263505 -1.274679 5 7 0 -2.120276 2.042330 0.700349 6 7 0 1.542528 -1.025593 0.240068 7 7 0 -1.828668 2.733636 -0.426304 8 7 0 -3.467617 3.764072 0.718069 9 7 0 8.636046 0.981109 -1.648135 10 6 0 -1.556169 -0.220550 -0.145394 11 6 0 -0.890700 -1.571299 0.260465 12 6 0 -1.423970 0.804106 1.004500 13 6 0 -3.034904 -0.459606 -0.480263 14 6 0 -0.808295 -2.532544 -0.929253 15 6 0 0.475834 -1.395601 0.874108 16 6 0 -3.959173 -0.888800 0.467910 17 6 0 -3.520963 -0.258230 -1.770972 18 6 0 2.648815 -0.981792 1.064798 19 6 0 -5.295034 -1.111733 0.193872 20 6 0 -4.854965 -0.468473 -2.098808 21 6 0 -3.099397 2.671296 1.364281 22 6 0 2.405623 -1.334647 2.360994 23 6 0 -5.718570 -0.891588 -1.105089 24 6 0 3.945443 -0.568350 0.497396 25 6 0 -2.664454 3.753311 -0.371632 26 6 0 5.125020 -0.624036 1.248535 27 6 0 4.006345 -0.107705 -0.821928 28 6 0 6.332201 -0.226173 0.702673 29 6 0 5.208932 0.291788 -1.378954 30 6 0 6.379057 0.234966 -0.616908 31 6 0 7.627771 0.647603 -1.187563 32 1 0 -1.534382 -2.011843 1.025330 33 1 0 -0.367369 1.031246 1.152882 34 1 0 -1.840880 0.414375 1.931305 35 1 0 -0.152127 -2.126593 -1.698679 36 1 0 -1.796693 -2.698725 -1.361676 37 1 0 -0.410314 -3.496098 -0.604040 38 1 0 -1.061909 1.216714 -1.353990 39 1 0 -2.822819 0.065067 -2.532457 40 1 0 -5.975418 -1.444188 0.967222 41 1 0 -5.224018 -0.310126 -3.104707 42 1 0 -3.501655 2.306735 2.298591 43 1 0 3.091892 -1.375245 3.193041 44 1 0 -2.689602 4.510795 -1.142047 45 1 0 5.107730 -0.987241 2.269401 46 1 0 3.094613 -0.066121 -1.404063 47 1 0 7.240174 -0.273750 1.292404 48 1 0 5.246066 0.648873 -2.401620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621141 4.258392 6.295939 0.000000 5 N 5.098838 3.609365 6.181579 2.939057 0.000000 6 N 2.557018 5.304013 8.710259 3.123691 4.800015 7 N 5.965139 4.731235 6.519579 2.783511 1.353620 8 N 7.173620 4.977764 6.380119 4.795123 2.186329 9 N 9.344852 12.814182 15.787048 9.536462 11.060743 10 C 3.868207 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690253 2.947930 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420319 2.913773 14 C 3.907570 4.078738 6.383878 2.817897 5.030544 15 C 1.746420 4.122560 7.830927 3.028292 4.311537 16 C 5.224231 1.354168 3.585332 3.732543 3.468010 17 C 6.263103 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231389 9.970692 4.402061 5.658831 19 C 6.523385 2.334337 2.343256 4.864555 4.503745 20 C 7.400923 4.104795 2.352579 4.138416 4.649509 21 C 5.974318 3.823184 6.096917 4.213009 1.339807 22 C 1.715954 5.987196 10.143482 5.145484 5.886041 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611453 11.132782 5.194480 6.606799 25 C 7.101044 5.371565 6.595983 4.028464 2.091107 26 C 4.702330 8.697073 12.431398 6.561034 7.739789 27 C 4.972725 8.035819 11.077411 4.907437 6.668993 28 C 6.075434 9.970161 13.536624 7.480937 8.751599 29 C 6.288949 9.396987 12.299248 6.075935 7.816981 30 C 6.760022 10.287475 13.479587 7.274953 8.788652 31 C 8.189624 11.681927 14.744559 8.502940 10.026659 32 H 2.768344 2.316959 6.059565 3.303623 4.109161 33 H 3.302318 3.874603 7.430175 2.594447 2.073587 34 H 3.426740 2.292640 6.335063 3.354312 2.059989 35 H 4.375194 4.935865 6.942026 2.530221 5.197006 36 H 4.777786 3.898587 5.454462 3.106201 5.180179 37 H 3.805492 4.584554 7.067698 3.846044 5.941345 38 H 5.231077 4.596655 6.384623 0.976351 2.453995 39 H 6.480285 4.487371 4.492150 2.334600 3.854110 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358690 5.187642 2.592095 4.761303 5.444788 42 H 5.873638 3.460026 6.132817 4.887689 2.128966 43 H 2.451548 6.799486 11.102270 6.189610 6.712677 44 H 8.037828 6.371221 7.086721 4.624115 3.132391 45 H 4.431611 8.669618 12.663310 7.057678 7.992765 46 H 4.903116 7.418973 10.158659 3.976454 6.005763 47 H 6.773650 10.826317 14.527367 8.519936 9.660890 48 H 7.111389 9.874390 12.421817 6.227068 8.113380 6 7 8 9 10 6 N 0.000000 7 N 5.093213 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680564 12.642882 0.000000 10 C 3.224686 2.979997 4.502934 10.372245 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568230 2.435994 3.608314 10.405369 1.545851 13 C 4.668201 3.413900 4.411654 11.817388 1.534907 14 C 3.027306 5.387650 7.030863 10.102381 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508116 4.296593 4.685448 12.907895 2.568488 17 C 5.502006 3.690970 4.730442 12.220635 2.550360 18 C 1.380567 6.006300 7.749463 6.860023 4.441390 19 C 6.838262 5.214132 5.233326 14.207321 3.858552 20 C 6.834373 4.712669 5.270101 13.576147 3.841790 21 C 6.039728 2.196551 1.321868 12.233234 3.608801 22 C 2.310579 6.499936 7.949281 7.762346 4.818609 23 C 7.385862 5.360441 5.483234 14.486438 4.323989 24 C 2.459530 6.715407 8.589065 5.385711 5.549944 25 C 6.396155 1.319570 1.353749 11.705377 4.131713 26 C 3.743327 7.901444 9.662830 4.826437 6.836967 27 C 2.835621 6.502085 8.557006 4.827242 5.604640 28 C 4.877913 8.754132 10.581055 3.505928 7.933828 29 C 4.218915 7.509858 9.577931 3.506099 6.895705 30 C 5.071038 8.581750 10.544844 2.591169 7.962263 31 C 6.470540 9.713665 11.681243 1.157571 9.283564 32 H 3.325162 4.971259 6.098606 10.933562 2.140047 33 H 2.951529 2.743602 4.155591 9.429193 2.160037 34 H 4.047375 3.307180 3.916463 11.086008 2.190176 35 H 2.800500 5.296372 7.178654 9.321606 2.831436 36 H 4.063909 5.512394 6.991785 11.066403 2.771018 37 H 3.260292 6.391627 7.987812 10.147519 3.500365 38 H 3.788411 1.936381 4.070613 9.705274 1.941835 39 H 5.285139 3.541959 4.966318 11.529386 2.717360 40 H 7.564621 6.049104 5.785941 15.040513 4.718577 41 H 7.581924 5.288358 5.856419 13.996080 4.713669 42 H 6.386369 3.225862 2.150125 12.831902 4.018103 43 H 3.353033 7.361690 8.692826 7.728327 5.838060 44 H 7.104419 2.100426 2.150102 11.873715 4.966248 45 H 4.102477 8.320178 9.925632 5.627655 7.129277 46 H 2.456160 5.747464 7.889023 5.644797 4.820567 47 H 5.842589 9.707843 11.458214 3.488538 8.913234 48 H 4.847530 7.635441 9.765510 3.488565 7.219200 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818638 4.482314 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447543 5.913082 4.281667 2.220235 19 C 4.428747 4.394622 2.447022 4.838487 5.817751 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908804 2.534343 3.634426 6.131019 5.437113 22 C 3.915862 4.591309 6.199820 4.752889 2.436930 23 C 5.063109 5.076350 2.789100 5.180199 6.522415 24 C 4.944727 5.565194 7.049318 5.337734 3.586704 25 C 5.647762 3.482865 4.230568 6.577860 6.158293 26 C 6.169479 6.707340 8.342669 6.602225 4.727625 27 C 5.224436 5.801341 7.058311 5.391856 4.123072 28 C 7.360381 7.830118 9.444389 7.679141 5.974444 29 C 6.585157 7.066732 8.326648 6.662289 5.506886 30 C 7.541999 7.990001 9.440538 7.708093 6.303167 31 C 8.921023 9.314700 10.743315 9.019272 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763594 1.088427 2.829345 4.234780 3.124235 35 H 2.166123 4.184944 3.545954 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781753 3.762083 39 H 3.769773 3.874664 2.128794 3.657342 4.961789 40 H 5.135175 5.076603 3.422168 5.610731 6.452107 41 H 5.629617 5.706791 3.420859 5.400959 7.035450 42 H 5.100019 2.872167 3.948738 6.410288 5.617550 43 H 4.949695 5.471041 7.202026 5.791728 3.495944 44 H 6.495764 4.466434 5.026140 7.293369 6.997885 45 H 6.352803 6.889992 8.610547 6.900630 4.854694 46 H 4.573722 5.193848 6.211217 4.641269 3.716933 47 H 8.298171 8.735677 10.428524 8.649610 6.869485 48 H 7.048103 7.491003 8.572911 6.996039 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828711 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770541 4.311572 6.817381 4.527912 4.993311 22 C 6.655312 7.304535 1.365202 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911164 7.809538 1.474491 9.261415 9.175916 25 C 4.891863 4.334077 7.260534 5.559533 5.060132 26 C 9.121515 9.165383 2.508653 10.484641 10.527536 27 C 8.106989 7.588393 2.483274 9.410398 8.960100 28 C 10.315356 10.158976 3.777490 11.672005 11.535151 29 C 9.426497 8.755984 3.761400 10.713401 10.118212 30 C 10.455558 9.979254 4.268881 11.779447 11.353154 31 C 11.805016 11.200677 5.702461 13.114973 12.565616 32 H 2.729753 3.852397 4.308329 3.955253 4.813367 33 H 4.129991 4.489635 3.627319 5.458383 5.741182 34 H 2.885647 4.120914 4.780950 4.156785 5.109398 35 H 4.551905 3.852929 4.097883 5.573257 5.002615 36 H 3.361477 3.016064 5.347726 4.144474 3.856218 37 H 4.532271 4.639144 4.297094 5.493847 5.581736 38 H 4.018289 2.897634 4.945041 5.073155 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711087 4.810485 7.082721 4.396814 5.373114 43 H 7.574991 8.343800 2.209195 8.910948 9.590540 44 H 5.775760 4.881630 7.971033 6.339226 5.513375 45 H 9.244663 9.555648 2.738131 10.608526 10.890623 46 H 7.344180 6.628528 2.670667 8.604237 7.990016 47 H 11.246487 11.188681 4.651205 12.611124 12.563066 48 H 9.763968 8.836365 4.628265 10.997777 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064780 8.843785 0.000000 24 C 7.802344 2.535992 9.801305 0.000000 25 C 2.091251 7.685066 5.607198 7.944979 0.000000 26 C 8.860792 3.022855 11.099305 1.399540 9.080859 27 C 7.936871 3.768115 9.760564 1.398756 7.720736 28 C 9.888786 4.404175 12.203764 2.419884 9.895970 29 C 9.067289 4.948843 10.994802 2.420110 8.659506 30 C 9.985084 5.207664 12.159771 2.794542 9.706905 31 C 11.210681 6.617583 13.435056 4.228140 10.781514 32 H 4.949338 4.215001 4.827119 5.691298 6.038673 33 H 3.193498 3.840113 6.118094 4.646366 3.874323 34 H 2.645576 4.612645 5.095263 6.041803 4.138875 35 H 6.409982 4.863148 5.732615 4.903156 6.530399 36 H 6.161574 5.777408 4.325817 6.400529 6.584980 37 H 7.010150 4.625235 5.933979 5.362600 7.595334 38 H 3.695425 5.686328 5.117751 5.629179 3.157135 39 H 4.696114 7.296688 3.367186 7.442485 4.277545 40 H 5.036503 8.496849 2.160048 9.970522 6.306268 41 H 5.777088 9.441131 2.140363 9.854991 5.525630 42 H 1.080579 6.939704 5.170012 8.183501 3.150172 43 H 7.619115 1.079313 9.814891 2.940431 8.493792 44 H 3.135821 8.508925 6.193687 8.515240 1.080719 45 H 9.031116 2.725888 11.340418 2.160181 9.479173 46 H 7.315937 4.032310 8.856804 2.142823 6.987190 47 H 10.751056 5.063623 13.193132 3.402070 10.820716 48 H 9.376511 5.889394 11.147970 3.402579 8.736973 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143107 8.073157 7.520611 8.388541 33 H 5.737198 4.932186 6.831400 6.168640 7.020006 34 H 7.075891 6.484050 8.289698 7.789268 8.607726 35 H 6.228324 4.705049 7.171095 5.889970 7.028766 36 H 7.682945 6.378085 8.743796 7.617234 8.718034 37 H 6.505435 5.570956 7.606669 6.820886 7.747035 38 H 6.959855 5.265394 7.809267 6.338734 7.541558 39 H 8.828301 7.042247 9.714179 8.117326 9.400676 40 H 11.134249 10.228530 12.370571 11.558886 12.568297 41 H 11.231734 9.510608 12.167555 10.591835 11.879294 42 H 9.171235 8.481582 10.279460 9.667403 10.508132 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651409 8.140561 10.355423 8.957845 10.039874 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339492 3.261684 0.000000 34 H 9.971815 2.607924 1.776995 0.000000 35 H 8.275519 3.056800 4.260244 4.741856 0.000000 36 H 10.002437 2.497681 4.720027 4.531784 1.773557 37 H 9.062095 2.474144 4.856487 4.875069 1.772128 38 H 8.709886 4.038313 2.607909 3.470405 3.481984 39 H 10.552863 4.316418 4.532599 4.583818 3.554034 40 H 13.930737 4.477545 6.132900 4.634449 6.440763 41 H 13.029243 5.793657 6.596468 6.109988 5.567814 42 H 11.780072 4.913397 3.572572 2.544425 6.844846 43 H 6.622371 5.148460 4.681873 5.396940 5.917526 44 H 11.017010 6.969711 4.771449 5.191000 7.127660 45 H 4.579729 6.834850 5.941179 7.096620 6.686544 46 H 4.594104 5.578117 4.441565 5.976174 3.856639 47 H 2.673828 8.949030 7.719922 9.129472 8.186924 48 H 2.673286 8.049713 6.655174 8.309876 6.110468 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816388 0.000000 39 H 3.172098 4.713902 2.411613 0.000000 40 H 4.945641 6.135926 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766488 2.496798 4.293170 42 H 6.431102 7.187109 4.525689 5.368884 4.686307 43 H 6.811410 5.584021 6.681902 8.357011 9.336763 44 H 7.267923 8.342358 3.680391 4.659988 7.120915 45 H 7.986548 6.708191 7.486709 9.330530 11.168735 46 H 5.554933 4.968832 4.350270 6.025486 9.475628 47 H 9.725719 8.515280 8.840219 10.770709 13.271305 48 H 7.866915 7.239248 6.419541 8.091035 11.901752 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485728 7.604728 0.000000 44 H 5.789351 4.165970 9.320093 0.000000 45 H 11.665528 9.218060 2.251058 10.132362 0.000000 46 H 8.494196 7.927853 4.779873 7.380647 4.288990 47 H 13.217110 11.093161 4.694035 11.287997 2.451716 48 H 10.537394 10.067925 6.327540 8.914919 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713509254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3208 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2407 725. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000750 -0.000003527 -0.000002451 2 9 0.000000518 -0.000002549 -0.000000429 3 9 -0.000000358 0.000001684 0.000000478 4 8 -0.000000323 0.000001735 0.000000724 5 7 0.000000017 -0.000001026 0.000003560 6 7 0.000000021 -0.000000261 -0.000001689 7 7 -0.000000202 0.000000398 0.000004385 8 7 0.000000048 -0.000001146 0.000006328 9 7 -0.000000473 0.000002543 -0.000000825 10 6 -0.000000081 0.000000118 0.000000216 11 6 0.000000090 -0.000000398 -0.000001802 12 6 0.000000241 -0.000001463 0.000001602 13 6 -0.000000179 0.000000504 0.000000316 14 6 -0.000000167 0.000001229 -0.000003151 15 6 0.000000380 -0.000001251 -0.000001983 16 6 0.000000197 -0.000000754 -0.000000191 17 6 -0.000000409 0.000002280 0.000000782 18 6 0.000000250 -0.000001452 -0.000001954 19 6 0.000000120 -0.000000470 0.000000060 20 6 -0.000000502 0.000002729 0.000000735 21 6 0.000000384 -0.000002072 0.000004606 22 6 0.000000662 -0.000003233 -0.000002304 23 6 -0.000000303 0.000001297 0.000000433 24 6 0.000000189 -0.000000583 -0.000001723 25 6 -0.000000183 0.000000471 0.000005907 26 6 0.000000441 -0.000001617 -0.000002077 27 6 -0.000000204 0.000001286 -0.000001177 28 6 0.000000196 -0.000000801 -0.000001949 29 6 -0.000000329 0.000002068 -0.000000815 30 6 -0.000000174 0.000001035 -0.000001260 31 6 -0.000000383 0.000001816 -0.000001003 32 1 0.000000344 -0.000001488 -0.000002236 33 1 0.000000279 -0.000001637 0.000001639 34 1 0.000000514 -0.000002736 0.000001175 35 1 -0.000000383 0.000002298 -0.000002763 36 1 -0.000000265 0.000001789 -0.000003112 37 1 -0.000000048 0.000000789 -0.000004583 38 1 -0.000000383 0.000001773 0.000002070 39 1 -0.000000696 0.000003358 0.000000964 40 1 0.000000300 -0.000001550 -0.000000271 41 1 -0.000000828 0.000004080 0.000001079 42 1 0.000000558 -0.000003278 0.000004197 43 1 0.000000905 -0.000004322 -0.000002598 44 1 -0.000000452 0.000001474 0.000007034 45 1 0.000000633 -0.000003024 -0.000002608 46 1 -0.000000384 0.000002020 -0.000000778 47 1 0.000000349 -0.000001605 -0.000002191 48 1 -0.000000676 0.000003471 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007034 RMS 0.000001923 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 0.000000048 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.59D-11 DEPred=-1.08D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 9.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.57505717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 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2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 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-0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000492 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-4.935603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737095 2.564734 2 9 0 -3.544768 -1.107360 1.738470 3 9 0 -7.011359 -1.099622 -1.401378 4 8 0 -0.866050 0.263450 -1.274712 5 7 0 -2.120236 2.042331 0.700294 6 7 0 1.542517 -1.025605 0.240074 7 7 0 -1.828622 2.733610 -0.426374 8 7 0 -3.467530 3.764109 0.718001 9 7 0 8.636010 0.981224 -1.648089 10 6 0 -1.556169 -0.220576 -0.145410 11 6 0 -0.890709 -1.571323 0.260468 12 6 0 -1.423949 0.804100 1.004464 13 6 0 -3.034909 -0.459623 -0.480258 14 6 0 -0.808309 -2.532584 -0.929238 15 6 0 0.475826 -1.395627 0.874110 16 6 0 -3.959172 -0.888795 0.467931 17 6 0 -3.520982 -0.258258 -1.770963 18 6 0 2.648805 -0.981812 1.064801 19 6 0 -5.295040 -1.111717 0.193912 20 6 0 -4.854990 -0.468490 -2.098782 21 6 0 -3.099329 2.671336 1.364229 22 6 0 2.405617 -1.334687 2.360994 23 6 0 -5.718588 -0.891583 -1.105047 24 6 0 3.945428 -0.568349 0.497405 25 6 0 -2.664381 3.753308 -0.371711 26 6 0 5.125023 -0.624138 1.248508 27 6 0 4.006307 -0.107576 -0.821874 28 6 0 6.332199 -0.226246 0.702657 29 6 0 5.208889 0.291947 -1.378891 30 6 0 6.379032 0.235024 -0.616879 31 6 0 7.627740 0.647692 -1.187524 32 1 0 -1.534394 -2.011855 1.025338 33 1 0 -0.367344 1.031226 1.152840 34 1 0 -1.840863 0.414391 1.931278 35 1 0 -0.152139 -2.126646 -1.698669 36 1 0 -1.796708 -2.698765 -1.361659 37 1 0 -0.410333 -3.496136 -0.604013 38 1 0 -1.061898 1.216662 -1.354034 39 1 0 -2.822843 0.065023 -2.532461 40 1 0 -5.975417 -1.444155 0.967274 41 1 0 -5.224054 -0.310151 -3.104678 42 1 0 -3.501585 2.306803 2.298551 43 1 0 3.091888 -1.375288 3.193040 44 1 0 -2.689519 4.510779 -1.142139 45 1 0 5.107750 -0.987451 2.269336 46 1 0 3.094562 -0.065913 -1.403983 47 1 0 7.240186 -0.273904 1.292359 48 1 0 5.246005 0.649134 -2.401522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418636 0.000000 3 F 8.739289 4.677175 0.000000 4 O 4.621164 4.258393 6.295938 0.000000 5 N 5.098870 3.609384 6.181584 2.939056 0.000000 6 N 2.557018 5.303993 8.710261 3.123689 4.799978 7 N 5.965169 4.731253 6.519591 2.783508 1.353620 8 N 7.173651 4.977804 6.380155 4.795124 2.186329 9 N 9.344850 12.814145 15.787051 9.536444 11.060637 10 C 3.868222 2.879221 5.666505 1.409208 2.480753 11 C 2.833560 3.073073 6.359764 2.392442 3.842353 12 C 3.690282 2.947934 6.374276 2.407945 1.452774 13 C 5.022895 2.366911 4.131612 2.420319 2.913778 14 C 3.907555 4.078742 6.383897 2.817888 5.030544 15 C 1.746420 4.122546 7.830926 3.028301 4.311531 16 C 5.224226 1.354168 3.585333 3.732543 3.468022 17 C 6.263111 3.610770 3.609324 2.750838 3.655395 18 C 2.534895 6.231367 9.970692 4.402068 5.658803 19 C 6.523377 2.334337 2.343256 4.864554 4.503756 20 C 7.400926 4.104794 2.352579 4.138414 4.649508 21 C 5.974349 3.823221 6.096941 4.213011 1.339806 22 C 1.715954 5.987177 10.143478 5.145504 5.886045 23 C 7.484975 3.585755 1.342517 4.990993 4.981490 24 C 3.981275 7.611426 11.132782 5.194479 6.606746 25 C 7.101074 5.371596 6.596012 4.028463 2.091108 26 C 4.702331 8.697059 12.431402 6.561053 7.739792 27 C 4.972722 8.035774 11.077408 4.907401 6.668855 28 C 6.075434 9.970143 13.536628 7.480948 8.751577 29 C 6.288946 9.396941 12.299246 6.075899 7.816836 30 C 6.760020 10.287442 13.479588 7.274941 8.788564 31 C 8.189622 11.681891 14.744561 8.502924 10.026561 32 H 2.768340 2.316953 6.059560 3.303623 4.109171 33 H 3.302350 3.874601 7.430174 2.594455 2.073587 34 H 3.426770 2.292639 6.335050 3.354313 2.059989 35 H 4.375182 4.935869 6.942051 2.530211 5.196999 36 H 4.777773 3.898599 5.454487 3.106188 5.180184 37 H 3.805465 4.584557 7.067717 3.846037 5.941347 38 H 5.231101 4.596662 6.384630 0.976351 2.453991 39 H 6.480298 4.487371 4.492150 2.334597 3.854103 40 H 6.918741 2.572203 2.608139 5.835070 5.204736 41 H 8.358694 5.187642 2.592095 4.761301 5.444784 42 H 5.873668 3.460068 6.132839 4.887693 2.128966 43 H 2.451549 6.799467 11.102264 6.189632 6.712684 44 H 8.037858 6.371251 7.086755 4.624113 3.132392 45 H 4.431611 8.669617 12.663315 7.057713 7.992825 46 H 4.903113 7.418916 10.158652 3.976385 6.005563 47 H 6.773650 10.826306 14.527374 8.519957 9.660900 48 H 7.111386 9.874335 12.421812 6.227011 8.113185 6 7 8 9 10 6 N 0.000000 7 N 5.093175 0.000000 8 N 6.947686 2.248897 0.000000 9 N 7.609873 10.680449 12.642726 0.000000 10 C 3.224674 2.979998 4.502943 10.372217 0.000000 11 C 2.493755 4.459135 5.942742 10.045719 1.559516 12 C 3.568197 2.435994 3.608316 10.405296 1.545850 13 C 4.668195 3.413909 4.411678 11.817370 1.534907 14 C 3.027319 5.387645 7.030875 10.102413 2.553246 15 C 1.294894 4.904318 6.495945 8.865637 2.559134 16 C 5.508105 4.296608 4.685484 12.907871 2.568488 17 C 5.502010 3.690972 4.730458 12.220633 2.550360 18 C 1.380567 6.006273 7.749425 6.860023 4.441384 19 C 6.838255 5.214148 5.233368 14.207305 3.858552 20 C 6.834378 4.712674 5.270124 13.576152 3.841790 21 C 6.039688 2.196550 1.321868 12.233100 3.608810 22 C 2.310579 6.499942 7.949277 7.762344 4.818615 23 C 7.385862 5.360453 5.483268 14.486434 4.323989 24 C 2.459529 6.715353 8.588993 5.385711 5.549930 25 C 6.396114 1.319570 1.353749 11.705231 4.131719 26 C 3.743322 7.901448 9.662822 4.826437 6.836972 27 C 2.835625 6.501935 8.556834 4.827242 5.604597 28 C 4.877910 8.754111 10.581014 3.505928 7.933826 29 C 4.218918 7.509699 9.577741 3.506099 6.895662 30 C 5.071038 8.581656 10.544721 2.591169 7.962240 31 C 6.470541 9.713557 11.681100 1.157571 9.283538 32 H 3.325163 4.971265 6.098625 10.933565 2.140048 33 H 2.951485 2.743604 4.155585 9.429108 2.160038 34 H 4.047347 3.307181 3.916465 11.085939 2.190175 35 H 2.800513 5.296360 7.178657 9.321640 2.831434 36 H 4.063919 5.512393 6.991807 11.066435 2.771018 37 H 3.260312 6.391623 7.987824 10.147569 3.500365 38 H 3.788393 1.936376 4.070612 9.705222 1.941836 39 H 5.285148 3.541954 4.966323 11.529391 2.717359 40 H 7.564611 6.049122 5.785987 15.040492 4.718577 41 H 7.581934 5.288360 5.856436 13.996095 4.713669 42 H 6.386332 3.225861 2.150125 12.831771 4.018113 43 H 3.353034 7.361699 8.692823 7.728322 5.838067 44 H 7.104378 2.100427 2.150102 11.873558 4.966253 45 H 4.102468 8.320241 9.925693 5.627657 7.129299 46 H 2.456170 5.747242 7.888786 5.644797 4.820500 47 H 5.842584 9.707856 11.458212 3.488539 8.913242 48 H 4.847535 7.635221 9.765254 3.488564 7.219141 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529148 0.000000 14 C 1.531736 3.905340 3.075142 0.000000 15 C 1.508258 2.909456 3.877586 2.488722 0.000000 16 C 3.150294 3.095339 1.391945 3.818647 4.482306 17 C 3.573400 3.637190 1.393821 3.638634 4.925901 18 C 3.677313 4.447521 5.913078 4.281673 2.220235 19 C 4.428747 4.394621 2.447022 4.838500 5.817745 20 C 4.743187 4.798090 2.435651 4.690837 6.173757 21 C 4.908813 2.534344 3.634445 6.131032 5.437107 22 C 3.915861 4.591313 6.199821 4.752884 2.436931 23 C 5.063111 5.076347 2.789100 5.180216 6.522414 24 C 4.944727 5.565154 7.049309 5.337747 3.586703 25 C 5.647766 3.482866 4.230587 6.577863 6.158287 26 C 6.169474 6.707343 8.342673 6.602209 4.727621 27 C 5.224441 5.801236 7.058284 5.391912 4.123074 28 C 7.360378 7.830104 9.444388 7.679136 5.974442 29 C 6.585163 7.066627 8.326621 6.662344 5.506887 30 C 7.542000 7.989938 9.440524 7.708118 6.303167 31 C 8.921025 9.314631 10.743299 9.019301 7.718508 32 H 1.092440 2.818197 2.632069 2.149122 2.107982 33 H 2.800625 1.090878 3.464902 4.150933 2.584229 34 H 2.763595 1.088427 2.829337 4.234783 3.124230 35 H 2.166123 4.184938 3.545964 1.089664 2.747348 36 H 2.173305 4.243530 2.706246 1.091576 3.444015 37 H 2.164023 4.701771 4.015486 1.092057 2.717032 38 H 3.226265 2.421529 2.732433 3.781746 3.762084 39 H 3.769777 3.874659 2.128794 3.657353 4.961798 40 H 5.135173 5.076603 3.422168 5.610744 6.452098 41 H 5.629622 5.706786 3.420859 5.400977 7.035456 42 H 5.100031 2.872168 3.948757 6.410307 5.617546 43 H 4.949695 5.471048 7.202027 5.791722 3.495944 44 H 6.495767 4.466435 5.026159 7.293370 6.997878 45 H 6.352792 6.890039 8.610561 6.900584 4.854687 46 H 4.573733 5.193696 6.211175 4.641362 3.716937 47 H 8.298166 8.735686 10.428531 8.649590 6.869481 48 H 7.048111 7.490864 8.572872 6.996117 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635531 6.828716 0.000000 19 C 1.381782 2.781440 7.992496 0.000000 20 C 2.750847 1.389691 8.159577 2.421535 0.000000 21 C 3.770572 4.311583 6.817345 4.527944 4.993325 22 C 6.655303 7.304543 1.365202 8.002879 8.564830 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911148 7.809542 1.474491 9.261404 9.175921 25 C 4.891892 4.334090 7.260501 5.559565 5.060151 26 C 9.121510 9.165396 2.508652 10.484637 10.527547 27 C 8.106958 7.588383 2.483274 9.410376 8.960097 28 C 10.315347 10.158986 3.777489 11.671999 11.535161 29 C 9.426465 8.755975 3.761400 10.713379 10.118210 30 C 10.455537 9.979254 4.268880 11.779433 11.353159 31 C 11.804993 11.200677 5.702460 13.114958 12.565620 32 H 2.729746 3.852393 4.308329 3.955246 4.813362 33 H 4.129990 4.489636 3.627289 5.458382 5.741181 34 H 2.885639 4.120904 4.780929 4.156775 5.109386 35 H 4.551916 3.852948 4.097889 5.573273 5.002638 36 H 3.361494 3.016078 5.347730 4.144496 3.856237 37 H 4.532279 4.639156 4.297102 5.493860 5.581752 38 H 4.018296 2.897639 4.945035 5.073162 4.216863 39 H 3.347142 1.082491 6.631372 3.863881 2.145305 40 H 2.150119 3.863748 8.637157 1.082366 3.407048 41 H 3.833835 2.163779 8.934069 3.395327 1.083100 42 H 3.711119 4.810495 7.082685 4.396847 5.373127 43 H 7.574981 8.343808 2.209195 8.910936 9.590544 44 H 5.775789 4.881645 7.971000 6.339261 5.513397 45 H 9.244667 9.555666 2.738128 10.608527 10.890637 46 H 7.344138 6.628506 2.670668 8.604207 7.990006 47 H 11.246484 11.188697 4.651204 12.611122 12.563081 48 H 9.763927 8.836347 4.628264 10.997749 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064803 8.843782 0.000000 24 C 7.802279 2.535992 9.801303 0.000000 25 C 2.091251 7.685067 5.607225 7.944914 0.000000 26 C 8.860785 3.022858 11.099308 1.399540 9.080857 27 C 7.936717 3.768111 9.760555 1.398756 7.720567 28 C 9.888750 4.404177 12.203767 2.419884 9.895937 29 C 9.067121 4.948839 10.994793 2.420109 8.659319 30 C 9.984976 5.207662 12.159768 2.794542 9.706789 31 C 11.210557 6.617581 13.435053 4.228140 10.781380 32 H 4.949358 4.214999 4.827113 5.691298 6.038685 33 H 3.193492 3.840117 6.118093 4.646315 3.874321 34 H 2.645578 4.612648 5.095251 6.041766 4.138877 35 H 6.409985 4.863145 5.732637 4.903171 6.530394 36 H 6.161597 5.777403 4.325840 6.400541 6.584991 37 H 7.010164 4.625224 5.933995 5.362622 7.595337 38 H 3.695424 5.686342 5.117758 5.629158 3.157132 39 H 4.696116 7.296704 3.367186 7.442496 4.277546 40 H 5.036539 8.496833 2.160049 9.970506 6.306304 41 H 5.777097 9.441140 2.140363 9.855002 5.525643 42 H 1.080579 6.939697 5.170034 8.183437 3.150172 43 H 7.619113 1.079313 9.814886 2.940430 8.493796 44 H 3.135822 8.508927 6.193718 8.515173 1.080719 45 H 9.031173 2.725894 11.340425 2.160180 9.479237 46 H 7.315724 4.032305 8.856788 2.142824 6.986949 47 H 10.751055 5.063625 13.193138 3.402070 10.820722 48 H 9.376289 5.889389 11.147957 3.402579 8.736718 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806129 6.143113 8.073154 7.520617 8.388543 33 H 5.737201 4.932057 6.831382 6.168514 7.019931 34 H 7.075894 6.483957 8.289684 7.789173 8.607668 35 H 6.228308 4.705113 7.171089 5.890031 7.028794 36 H 7.682930 6.378136 8.743791 7.617286 8.718058 37 H 6.505411 5.571042 7.606662 6.820972 7.747077 38 H 6.959868 5.265312 7.809266 6.338651 7.541516 39 H 8.828321 7.042243 9.714197 8.117324 9.400684 40 H 11.134239 10.228505 12.370559 11.558860 12.568277 41 H 11.231750 9.510615 12.167572 10.591844 11.879308 42 H 9.171225 8.481434 10.279423 9.667243 10.508025 43 H 2.911884 4.308456 4.245224 5.306969 5.283361 44 H 9.651406 8.140385 10.355389 8.957647 10.039751 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082528 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339411 3.261687 0.000000 34 H 9.971750 2.607934 1.776994 0.000000 35 H 8.275551 3.056799 4.260232 4.741853 0.000000 36 H 10.002466 2.497680 4.720023 4.531790 1.773557 37 H 9.062142 2.474144 4.856479 4.875073 1.772128 38 H 8.709838 4.038314 2.607913 3.470403 3.481974 39 H 10.552869 4.316416 4.532600 4.583809 3.554052 40 H 13.930717 4.477537 6.132898 4.634440 6.440778 41 H 13.029257 5.793653 6.596467 6.109975 5.567840 42 H 11.779951 4.913422 3.572565 2.544428 6.844855 43 H 6.622367 5.148459 4.681881 5.396946 5.917521 44 H 11.016866 6.969722 4.771448 5.191002 7.127653 45 H 4.579730 6.834838 5.941235 7.096666 6.686498 46 H 4.594104 5.578128 4.441379 5.976041 3.856750 47 H 2.673828 8.949024 7.719932 9.129481 8.186902 48 H 2.673286 8.049723 6.655011 8.309750 6.110557 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816382 0.000000 39 H 3.172105 4.713912 2.411615 0.000000 40 H 4.945663 6.135938 6.050709 4.946158 0.000000 41 H 4.526620 6.290925 4.766492 2.496798 4.293170 42 H 6.431132 7.187129 4.525688 5.368886 4.686345 43 H 6.811405 5.584009 6.681918 8.357026 9.336744 44 H 7.267931 8.342359 3.680388 4.659991 7.120954 45 H 7.986505 6.708120 7.486754 9.330555 11.168730 46 H 5.555017 4.968970 4.350133 6.025470 9.475596 47 H 9.725699 8.515248 8.840237 10.770733 13.271298 48 H 7.866991 7.239368 6.419421 8.091022 11.901721 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485735 7.604722 0.000000 44 H 5.789368 4.165970 9.320098 0.000000 45 H 11.665545 9.218113 2.251077 10.132428 0.000000 46 H 8.494197 7.927654 4.779862 7.380398 4.288990 47 H 13.217130 11.093157 4.694041 11.288004 2.451718 48 H 10.537399 10.067715 6.327529 8.914645 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745622 0.0626627 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720619372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2557 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3190 628. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000673 -0.000003505 -0.000002312 2 9 0.000000524 -0.000002544 -0.000000448 3 9 -0.000000010 0.000001707 0.000000555 4 8 -0.000000116 0.000001923 0.000000849 5 7 0.000000891 -0.000001006 0.000003286 6 7 0.000000052 -0.000000234 -0.000001635 7 7 -0.000000210 0.000000184 0.000004108 8 7 0.000000191 -0.000001096 0.000006367 9 7 -0.000000418 0.000002536 -0.000000865 10 6 -0.000000237 0.000000400 0.000000044 11 6 0.000000162 -0.000000638 -0.000001738 12 6 0.000000177 -0.000001243 0.000001846 13 6 -0.000000081 0.000000522 0.000000318 14 6 -0.000000156 0.000001168 -0.000003289 15 6 0.000000371 -0.000001386 -0.000001989 16 6 -0.000000144 -0.000000855 -0.000000026 17 6 -0.000000597 0.000002245 0.000000554 18 6 0.000000332 -0.000001462 -0.000001929 19 6 0.000000473 -0.000000452 0.000000252 20 6 -0.000000489 0.000002702 0.000000849 21 6 -0.000000436 -0.000001986 0.000004478 22 6 0.000000764 -0.000003177 -0.000002489 23 6 -0.000000711 0.000001315 0.000000073 24 6 0.000000172 -0.000000545 -0.000001607 25 6 -0.000000256 0.000000284 0.000006317 26 6 0.000000378 -0.000001606 -0.000002053 27 6 -0.000000172 0.000001324 -0.000001394 28 6 0.000000184 -0.000000870 -0.000001549 29 6 -0.000000624 0.000001964 -0.000000880 30 6 -0.000000173 0.000001066 -0.000001396 31 6 -0.000000348 0.000001818 -0.000000977 32 1 0.000000341 -0.000001378 -0.000002245 33 1 0.000000299 -0.000001700 0.000001534 34 1 0.000000530 -0.000002684 0.000001161 35 1 -0.000000380 0.000002322 -0.000002741 36 1 -0.000000270 0.000001823 -0.000003082 37 1 -0.000000106 0.000000830 -0.000004540 38 1 -0.000000489 0.000001704 0.000002099 39 1 -0.000000655 0.000003370 0.000000975 40 1 0.000000257 -0.000001559 -0.000000281 41 1 -0.000000852 0.000004070 0.000001058 42 1 0.000000549 -0.000003297 0.000004297 43 1 0.000000920 -0.000004345 -0.000002617 44 1 -0.000000415 0.000001384 0.000007087 45 1 0.000000660 -0.000002950 -0.000002638 46 1 -0.000000294 0.000001976 -0.000000748 47 1 0.000000395 -0.000001575 -0.000002176 48 1 -0.000000658 0.000003457 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007087 RMS 0.000001926 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 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 6.14D-11 DEPred=-4.94D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.84670337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55442 0.44558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 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-3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.839120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737075 2.564738 2 9 0 -3.544775 -1.107359 1.738462 3 9 0 -7.011346 -1.099626 -1.401408 4 8 0 -0.866043 0.263475 -1.274695 5 7 0 -2.120253 2.042330 0.700319 6 7 0 1.542522 -1.025600 0.240073 7 7 0 -1.828643 2.733621 -0.426343 8 7 0 -3.467574 3.764087 0.718029 9 7 0 8.636023 0.981177 -1.648111 10 6 0 -1.556167 -0.220563 -0.145401 11 6 0 -0.890705 -1.571312 0.260470 12 6 0 -1.423956 0.804104 1.004481 13 6 0 -3.034905 -0.459614 -0.480260 14 6 0 -0.808304 -2.532568 -0.929241 15 6 0 0.475830 -1.395617 0.874112 16 6 0 -3.959173 -0.888792 0.467921 17 6 0 -3.520970 -0.258247 -1.770969 18 6 0 2.648810 -0.981805 1.064800 19 6 0 -5.295037 -1.111718 0.193893 20 6 0 -4.854975 -0.468484 -2.098796 21 6 0 -3.099363 2.671314 1.364251 22 6 0 2.405622 -1.334672 2.360994 23 6 0 -5.718578 -0.891583 -1.105068 24 6 0 3.945435 -0.568350 0.497401 25 6 0 -2.664417 3.753306 -0.371677 26 6 0 5.125023 -0.624098 1.248517 27 6 0 4.006322 -0.107629 -0.821897 28 6 0 6.332201 -0.226217 0.702661 29 6 0 5.208905 0.291882 -1.378918 30 6 0 6.379042 0.235000 -0.616893 31 6 0 7.627752 0.647656 -1.187542 32 1 0 -1.534390 -2.011847 1.025338 33 1 0 -0.367353 1.031237 1.152858 34 1 0 -1.840867 0.414386 1.931292 35 1 0 -0.152132 -2.126627 -1.698669 36 1 0 -1.796703 -2.698745 -1.361663 37 1 0 -0.410331 -3.496122 -0.604019 38 1 0 -1.061901 1.216685 -1.354014 39 1 0 -2.822827 0.065038 -2.532460 40 1 0 -5.975419 -1.444161 0.967249 41 1 0 -5.224033 -0.310144 -3.104695 42 1 0 -3.501619 2.306769 2.298567 43 1 0 3.091893 -1.375273 3.193040 44 1 0 -2.689562 4.510782 -1.142101 45 1 0 5.107743 -0.987368 2.269361 46 1 0 3.094581 -0.065998 -1.404015 47 1 0 7.240183 -0.273844 1.292374 48 1 0 5.246028 0.649028 -2.401563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621154 4.258393 6.295939 0.000000 5 N 5.098858 3.609369 6.181581 2.939056 0.000000 6 N 2.557018 5.304003 8.710258 3.123687 4.799994 7 N 5.965159 4.731238 6.519582 2.783509 1.353620 8 N 7.173641 4.977774 6.380129 4.795123 2.186329 9 N 9.344851 12.814161 15.787045 9.536446 11.060681 10 C 3.868217 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359762 2.392442 3.842352 12 C 3.690272 2.947930 6.374278 2.407944 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913774 14 C 3.907561 4.078742 6.383885 2.817894 5.030543 15 C 1.746420 4.122555 7.830926 3.028296 4.311535 16 C 5.224232 1.354168 3.585332 3.732543 3.468013 17 C 6.263109 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231379 9.970691 4.402062 5.658816 19 C 6.523384 2.334337 2.343256 4.864555 4.503747 20 C 7.400926 4.104795 2.352579 4.138416 4.649510 21 C 5.974338 3.823192 6.096924 4.213009 1.339807 22 C 1.715954 5.987190 10.143481 5.145493 5.886045 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611440 11.132779 5.194476 6.606769 25 C 7.101064 5.371572 6.595990 4.028463 2.091107 26 C 4.702330 8.697068 12.431399 6.561041 7.739792 27 C 4.972723 8.035793 11.077405 4.907411 6.668912 28 C 6.075434 9.970153 13.536624 7.480939 8.751588 29 C 6.288947 9.396960 12.299242 6.075909 7.816896 30 C 6.760021 10.287457 13.479584 7.274941 8.788601 31 C 8.189622 11.681907 14.744556 8.502926 10.026602 32 H 2.768343 2.316958 6.059562 3.303623 4.109163 33 H 3.302340 3.874602 7.430175 2.594449 2.073587 34 H 3.426758 2.292639 6.335059 3.354312 2.059989 35 H 4.375185 4.935869 6.942039 2.530219 5.197004 36 H 4.777779 3.898595 5.454471 3.106193 5.180179 37 H 3.805476 4.584556 7.067703 3.846043 5.941345 38 H 5.231092 4.596657 6.384625 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334599 3.854109 40 H 6.918752 2.572204 2.608139 5.835071 5.204726 41 H 8.358693 5.187642 2.592095 4.761303 5.444788 42 H 5.873658 3.460036 6.132824 4.887690 2.128966 43 H 2.451549 6.799480 11.102269 6.189621 6.712684 44 H 8.037848 6.371227 7.086730 4.624113 3.132392 45 H 4.431610 8.669621 12.663312 7.057695 7.992803 46 H 4.903114 7.418939 10.158650 3.976408 6.005645 47 H 6.773650 10.826313 14.527369 8.519944 9.660898 48 H 7.111388 9.874357 12.421808 6.227029 8.113265 6 7 8 9 10 6 N 0.000000 7 N 5.093192 0.000000 8 N 6.947705 2.248898 0.000000 9 N 7.609872 10.680498 12.642796 0.000000 10 C 3.224678 2.979996 4.502936 10.372226 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568210 2.435994 3.608315 10.405325 1.545850 13 C 4.668196 3.413901 4.411661 11.817374 1.534908 14 C 3.027314 5.387647 7.030866 10.102401 2.553246 15 C 1.294894 4.904323 6.495948 8.865637 2.559135 16 C 5.508110 4.296596 4.685457 12.907879 2.568488 17 C 5.502006 3.690970 4.730447 12.220628 2.550360 18 C 1.380567 6.006287 7.749445 6.860023 4.441386 19 C 6.838257 5.214136 5.233337 14.207309 3.858552 20 C 6.834373 4.712670 5.270108 13.576144 3.841790 21 C 6.039706 2.196551 1.321868 12.233159 3.608803 22 C 2.310579 6.499943 7.949284 7.762344 4.818613 23 C 7.385860 5.360444 5.483244 14.486431 4.323990 24 C 2.459530 6.715377 8.589028 5.385710 5.549935 25 C 6.396133 1.319570 1.353749 11.705296 4.131714 26 C 3.743324 7.901450 9.662832 4.826437 6.836969 27 C 2.835624 6.501998 8.556908 4.827242 5.604613 28 C 4.877912 8.754123 10.581038 3.505928 7.933826 29 C 4.218917 7.509765 9.577823 3.506099 6.895678 30 C 5.071038 8.581696 10.544777 2.591169 7.962247 31 C 6.470540 9.713603 11.681165 1.157571 9.283546 32 H 3.325163 4.971260 6.098611 10.933564 2.140047 33 H 2.951504 2.743603 4.155589 9.429142 2.160037 34 H 4.047357 3.307180 3.916463 11.085965 2.190176 35 H 2.800506 5.296368 7.178656 9.321625 2.831436 36 H 4.063914 5.512390 6.991790 11.066421 2.771017 37 H 3.260307 6.391625 7.987815 10.147554 3.500365 38 H 3.788400 1.936379 4.070612 9.705241 1.941836 39 H 5.285140 3.541958 4.966321 11.529382 2.717360 40 H 7.564616 6.049108 5.785952 15.040499 4.718577 41 H 7.581926 5.288359 5.856426 13.996082 4.713669 42 H 6.386348 3.225862 2.150125 12.831829 4.018106 43 H 3.353033 7.361699 8.692831 7.728323 5.838065 44 H 7.104397 2.100426 2.150102 11.873628 4.966248 45 H 4.102472 8.320218 9.925675 5.627656 7.129290 46 H 2.456166 5.747334 7.888885 5.644797 4.820525 47 H 5.842586 9.707854 11.458221 3.488538 8.913238 48 H 4.847533 7.635312 9.765363 3.488565 7.219163 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573398 3.637194 1.393821 3.638625 4.925898 18 C 3.677313 4.447531 5.913079 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838493 5.817749 20 C 4.743185 4.798094 2.435651 4.690826 6.173754 21 C 4.908806 2.534344 3.634431 6.131023 5.437110 22 C 3.915862 4.591313 6.199821 4.752886 2.436930 23 C 5.063109 5.076350 2.789100 5.180205 6.522414 24 C 4.944727 5.565170 7.049311 5.337742 3.586703 25 C 5.647763 3.482865 4.230573 6.577860 6.158291 26 C 6.169476 6.707342 8.342670 6.602216 4.727623 27 C 5.224439 5.801278 7.058292 5.391890 4.123073 28 C 7.360379 7.830110 9.444387 7.679138 5.974443 29 C 6.585160 7.066669 8.326629 6.662322 5.506887 30 C 7.541999 7.989963 9.440527 7.708108 6.303167 31 C 8.921024 9.314658 10.743303 9.019290 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150937 2.584236 34 H 2.763594 1.088427 2.829343 4.234781 3.124232 35 H 2.166123 4.184942 3.545960 1.089664 2.747346 36 H 2.173305 4.243528 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732429 3.781751 3.762085 39 H 3.769773 3.874663 2.128794 3.657344 4.961792 40 H 5.135175 5.076603 3.422168 5.610738 6.452104 41 H 5.629618 5.706791 3.420859 5.400965 7.035452 42 H 5.100022 2.872168 3.948744 6.410294 5.617547 43 H 4.949695 5.471047 7.202028 5.791724 3.495944 44 H 6.495764 4.466434 5.026145 7.293367 6.997883 45 H 6.352796 6.890021 8.610555 6.900603 4.854690 46 H 4.573729 5.193757 6.211189 4.641325 3.716936 47 H 8.298168 8.735683 10.428527 8.649598 6.869482 48 H 7.048108 7.490919 8.572884 6.996086 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770549 4.311576 6.817363 4.527920 4.993316 22 C 6.655309 7.304539 1.365202 8.002886 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911155 7.809537 1.474491 9.261408 9.175916 25 C 4.891870 4.334081 7.260518 5.559540 5.060138 26 C 9.121513 9.165388 2.508652 10.484639 10.527539 27 C 8.106970 7.588382 2.483274 9.410383 8.960094 28 C 10.315351 10.158978 3.777489 11.672001 11.535153 29 C 9.426477 8.755973 3.761400 10.713386 10.118205 30 C 10.455545 9.979249 4.268880 11.779437 11.353152 31 C 11.805001 11.200671 5.702460 13.114962 12.565613 32 H 2.729751 3.852394 4.308329 3.955250 4.813364 33 H 4.129990 4.489636 3.627303 5.458383 5.741182 34 H 2.885645 4.120912 4.780937 4.156782 5.109395 35 H 4.551912 3.852939 4.097884 5.573266 5.002626 36 H 3.361486 3.016066 5.347728 4.144484 3.856223 37 H 4.532274 4.639146 4.297102 5.493851 5.581739 38 H 4.018291 2.897636 4.945037 5.073156 4.216860 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083101 42 H 3.711095 4.810489 7.082703 4.396823 5.373119 43 H 7.574989 8.343805 2.209195 8.910944 9.590542 44 H 5.775766 4.881634 7.971018 6.339234 5.513381 45 H 9.244667 9.555656 2.738129 10.608528 10.890629 46 H 7.344153 6.628509 2.670667 8.604216 7.990004 47 H 11.246486 11.188687 4.651205 12.611123 12.563072 48 H 9.763941 8.836348 4.628265 10.997758 10.167141 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064786 8.843785 0.000000 24 C 7.802309 2.535992 9.801302 0.000000 25 C 2.091251 7.685071 5.607205 7.944945 0.000000 26 C 8.860793 3.022857 11.099305 1.399540 9.080863 27 C 7.936783 3.768113 9.760555 1.398756 7.720640 28 C 9.888770 4.404176 12.203764 2.419884 9.895956 29 C 9.067193 4.948841 10.994793 2.420109 8.659399 30 C 9.985024 5.207663 12.159765 2.794542 9.706841 31 C 11.210612 6.617581 13.435050 4.228139 10.781440 32 H 4.949343 4.215001 4.827116 5.691299 6.038675 33 H 3.193497 3.840118 6.118094 4.646336 3.874323 34 H 2.645576 4.612647 5.095260 6.041780 4.138876 35 H 6.409983 4.863143 5.732627 4.903163 6.530398 36 H 6.161580 5.777405 4.325826 6.400535 6.584980 37 H 7.010153 4.625230 5.933983 5.362617 7.595334 38 H 3.695424 5.686337 5.117753 5.629165 3.157133 39 H 4.696116 7.296695 3.367186 7.442487 4.277546 40 H 5.036511 8.496844 2.160048 9.970514 6.306276 41 H 5.777092 9.441135 2.140363 9.854993 5.525635 42 H 1.080579 6.939704 5.170018 8.183467 3.150172 43 H 7.619119 1.079313 9.814890 2.940430 8.493800 44 H 3.135821 8.508931 6.193694 8.515206 1.080719 45 H 9.031155 2.725891 11.340422 2.160180 9.479217 46 H 7.315813 4.032307 8.856790 2.142823 6.987050 47 H 10.751061 5.063624 13.193134 3.402070 10.820726 48 H 9.376382 5.889391 11.147957 3.402579 8.736826 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143111 8.073155 7.520615 8.388542 33 H 5.737201 4.932109 6.831389 6.168564 7.019961 34 H 7.075892 6.483993 8.289689 7.789210 8.607690 35 H 6.228312 4.705085 7.171089 5.890005 7.028781 36 H 7.682935 6.378114 8.743793 7.617264 8.718047 37 H 6.505424 5.571012 7.606669 6.820943 7.747065 38 H 6.959862 5.265343 7.809265 6.338682 7.541531 39 H 8.828308 7.042238 9.714184 8.117318 9.400674 40 H 11.134245 10.228515 12.370566 11.558869 12.568285 41 H 11.231739 9.510606 12.167560 10.591833 11.879296 42 H 9.171235 8.481497 10.279443 9.667311 10.508073 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651413 8.140461 10.355409 8.957733 10.039807 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261686 0.000000 34 H 9.971774 2.607927 1.776995 0.000000 35 H 8.275536 3.056799 4.260238 4.741855 0.000000 36 H 10.002453 2.497682 4.720024 4.531787 1.773557 37 H 9.062128 2.474143 4.856484 4.875070 1.772128 38 H 8.709855 4.038314 2.607910 3.470404 3.481982 39 H 10.552860 4.316416 4.532600 4.583816 3.554042 40 H 13.930724 4.477542 6.132899 4.634446 6.440772 41 H 13.029245 5.793654 6.596468 6.109985 5.567826 42 H 11.780005 4.913405 3.572571 2.544426 6.844849 43 H 6.622368 5.148461 4.681881 5.396944 5.917520 44 H 11.016931 6.969713 4.771449 5.191000 7.127658 45 H 4.579729 6.834843 5.941214 7.096646 6.686513 46 H 4.594104 5.578124 4.441454 5.976094 3.856704 47 H 2.673828 8.949027 7.719928 9.129476 8.186908 48 H 2.673286 8.049719 6.655076 8.309800 6.110520 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172096 4.713903 2.411615 0.000000 40 H 4.945653 6.135930 6.050704 4.946158 0.000000 41 H 4.526606 6.290911 4.766490 2.496798 4.293169 42 H 6.431112 7.187114 4.525688 5.368886 4.686317 43 H 6.811407 5.584015 6.681912 8.357018 9.336757 44 H 7.267921 8.342357 3.680389 4.659989 7.120924 45 H 7.986522 6.708152 7.486735 9.330541 11.168735 46 H 5.554982 4.968919 4.350186 6.025469 9.475607 47 H 9.725707 8.515265 8.840229 10.770718 13.271303 48 H 7.866959 7.239325 6.419467 8.091020 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485732 7.604730 0.000000 44 H 5.789356 4.165970 9.320102 0.000000 45 H 11.665535 9.218097 2.251068 10.132408 0.000000 46 H 8.494190 7.927736 4.779866 7.380503 4.288990 47 H 13.217117 11.093165 4.694037 11.288008 2.451717 48 H 10.537389 10.067803 6.327533 8.914761 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720532420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2421 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2429 767. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000725 -0.000003551 -0.000002438 2 9 0.000000519 -0.000002528 -0.000000494 3 9 -0.000000278 0.000001689 0.000000482 4 8 -0.000000316 0.000001663 0.000000710 5 7 0.000000424 -0.000001128 0.000003257 6 7 0.000000136 -0.000000281 -0.000001697 7 7 -0.000000359 0.000000632 0.000004301 8 7 0.000000178 -0.000001044 0.000006096 9 7 -0.000000326 0.000002572 -0.000000890 10 6 0.000000064 0.000000080 0.000000230 11 6 0.000000188 -0.000000432 -0.000001803 12 6 0.000000239 -0.000001553 0.000001656 13 6 0.000000104 0.000000576 0.000000392 14 6 -0.000000166 0.000001243 -0.000003108 15 6 0.000000102 -0.000001261 -0.000001957 16 6 0.000000076 -0.000000885 0.000000237 17 6 -0.000000647 0.000002311 0.000000420 18 6 0.000000655 -0.000001359 -0.000001820 19 6 -0.000000092 -0.000000446 -0.000000227 20 6 -0.000000630 0.000002670 0.000000852 21 6 0.000000007 -0.000001814 0.000004727 22 6 0.000000665 -0.000003179 -0.000002571 23 6 -0.000000142 0.000001323 0.000000482 24 6 0.000000051 -0.000000630 -0.000001683 25 6 -0.000000183 0.000000239 0.000006141 26 6 0.000000162 -0.000001610 -0.000002195 27 6 -0.000000208 0.000001187 -0.000000922 28 6 0.000000251 -0.000000790 -0.000001962 29 6 -0.000000354 0.000002081 -0.000000870 30 6 -0.000000018 0.000001061 -0.000001273 31 6 -0.000000639 0.000001747 -0.000000899 32 1 0.000000307 -0.000001479 -0.000002238 33 1 0.000000290 -0.000001626 0.000001623 34 1 0.000000478 -0.000002757 0.000001229 35 1 -0.000000373 0.000002307 -0.000002791 36 1 -0.000000302 0.000001781 -0.000003124 37 1 -0.000000043 0.000000793 -0.000004590 38 1 -0.000000453 0.000001850 0.000002090 39 1 -0.000000641 0.000003377 0.000000943 40 1 0.000000347 -0.000001539 -0.000000262 41 1 -0.000000776 0.000004080 0.000001115 42 1 0.000000543 -0.000003354 0.000004331 43 1 0.000000885 -0.000004336 -0.000002593 44 1 -0.000000449 0.000001421 0.000007097 45 1 0.000000674 -0.000003035 -0.000002618 46 1 -0.000000366 0.000002060 -0.000000813 47 1 0.000000361 -0.000001627 -0.000002196 48 1 -0.000000671 0.000003500 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007097 RMS 0.000001926 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 0.000000075 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.91D-11 DEPred=-2.84D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.12679951D-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: 0.38381 0.61619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 0.00000 0.00000 2.64098 R50 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0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13612 0.00000 0.00000 -0.00000 0.00000 -3.13612 D102 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12975 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D106 -0.00255 0.00000 -0.00000 0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 0.00000 -0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 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 0.000020 0.000004 NO Predicted change in Energy=-3.087397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737082 2.564739 2 9 0 -3.544774 -1.107349 1.738467 3 9 0 -7.011348 -1.099628 -1.401401 4 8 0 -0.866043 0.263466 -1.274700 5 7 0 -2.120248 2.042332 0.700309 6 7 0 1.542520 -1.025601 0.240076 7 7 0 -1.828639 2.733617 -0.426357 8 7 0 -3.467564 3.764093 0.718013 9 7 0 8.636018 0.981195 -1.648104 10 6 0 -1.556167 -0.220566 -0.145403 11 6 0 -0.890707 -1.571314 0.260473 12 6 0 -1.423952 0.804106 1.004475 13 6 0 -3.034905 -0.459616 -0.480259 14 6 0 -0.808307 -2.532574 -0.929234 15 6 0 0.475829 -1.395619 0.874115 16 6 0 -3.959173 -0.888788 0.467925 17 6 0 -3.520971 -0.258256 -1.770968 18 6 0 2.648809 -0.981808 1.064802 19 6 0 -5.295038 -1.111714 0.193900 20 6 0 -4.854977 -0.468492 -2.098794 21 6 0 -3.099354 2.671322 1.364240 22 6 0 2.405622 -1.334678 2.360995 23 6 0 -5.718579 -0.891585 -1.105063 24 6 0 3.945433 -0.568350 0.497403 25 6 0 -2.664410 3.753304 -0.371695 26 6 0 5.125027 -0.624131 1.248508 27 6 0 4.006313 -0.107592 -0.821883 28 6 0 6.332204 -0.226246 0.702653 29 6 0 5.208896 0.291924 -1.378902 30 6 0 6.379038 0.235009 -0.616888 31 6 0 7.627747 0.647670 -1.187537 32 1 0 -1.534392 -2.011845 1.025343 33 1 0 -0.367349 1.031237 1.152849 34 1 0 -1.840863 0.414392 1.931288 35 1 0 -0.152134 -2.126638 -1.698663 36 1 0 -1.796706 -2.698752 -1.361656 37 1 0 -0.410335 -3.496128 -0.604009 38 1 0 -1.061901 1.216676 -1.354022 39 1 0 -2.822829 0.065024 -2.532462 40 1 0 -5.975419 -1.444152 0.967258 41 1 0 -5.224035 -0.310157 -3.104693 42 1 0 -3.501609 2.306782 2.298559 43 1 0 3.091894 -1.375278 3.193040 44 1 0 -2.689555 4.510776 -1.142122 45 1 0 5.107752 -0.987432 2.269340 46 1 0 3.094568 -0.065936 -1.403992 47 1 0 7.240190 -0.273898 1.292356 48 1 0 5.246013 0.649099 -2.401537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621158 4.258393 6.295939 0.000000 5 N 5.098867 3.609369 6.181582 2.939056 0.000000 6 N 2.557018 5.304001 8.710257 3.123686 4.799989 7 N 5.965168 4.731237 6.519582 2.783509 1.353620 8 N 7.173649 4.977774 6.380133 4.795123 2.186329 9 N 9.344850 12.814156 15.787043 9.536442 11.060665 10 C 3.868221 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690279 2.947930 6.374279 2.407944 1.452773 13 C 5.022898 2.366911 4.131611 2.420320 2.913775 14 C 3.907558 4.078744 6.383885 2.817893 5.030543 15 C 1.746420 4.122554 7.830925 3.028298 4.311535 16 C 5.224234 1.354168 3.585332 3.732544 3.468013 17 C 6.263110 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231377 9.970690 4.402063 5.658814 19 C 6.523384 2.334337 2.343256 4.864555 4.503748 20 C 7.400927 4.104795 2.352578 4.138416 4.649511 21 C 5.974346 3.823193 6.096928 4.213010 1.339807 22 C 1.715954 5.987190 10.143480 5.145497 5.886049 23 C 7.484980 3.585755 1.342516 4.990994 4.981488 24 C 3.981275 7.611437 11.132778 5.194475 6.606763 25 C 7.101073 5.371571 6.595992 4.028463 2.091107 26 C 4.702330 8.697069 12.431400 6.561046 7.739803 27 C 4.972722 8.035784 11.077402 4.907401 6.668882 28 C 6.075434 9.970153 13.536624 7.480942 8.751593 29 C 6.288947 9.396952 12.299239 6.075899 7.816866 30 C 6.760020 10.287452 13.479583 7.274938 8.788588 31 C 8.189622 11.681902 14.744554 8.502922 10.026587 32 H 2.768343 2.316959 6.059560 3.303623 4.109164 33 H 3.302349 3.874601 7.430175 2.594449 2.073587 34 H 3.426765 2.292638 6.335059 3.354312 2.059989 35 H 4.375182 4.935871 6.942040 2.530218 5.197003 36 H 4.777776 3.898598 5.454472 3.106192 5.180179 37 H 3.805470 4.584558 7.067702 3.846042 5.941345 38 H 5.231098 4.596656 6.384625 0.976351 2.453993 39 H 6.480294 4.487371 4.492150 2.334599 3.854111 40 H 6.918752 2.572204 2.608139 5.835071 5.204727 41 H 8.358694 5.187642 2.592095 4.761303 5.444790 42 H 5.873665 3.460038 6.132830 4.887691 2.128966 43 H 2.451549 6.799480 11.102268 6.189624 6.712689 44 H 8.037857 6.371227 7.086731 4.624112 3.132391 45 H 4.431610 8.669627 12.663314 7.057705 7.992829 46 H 4.903113 7.418926 10.158645 3.976389 6.005596 47 H 6.773650 10.826316 14.527371 8.519951 9.660913 48 H 7.111387 9.874345 12.421804 6.227014 8.113220 6 7 8 9 10 6 N 0.000000 7 N 5.093188 0.000000 8 N 6.947700 2.248898 0.000000 9 N 7.609872 10.680482 12.642774 0.000000 10 C 3.224676 2.979996 4.502937 10.372221 0.000000 11 C 2.493755 4.459135 5.942736 10.045718 1.559517 12 C 3.568206 2.435994 3.608315 10.405313 1.545850 13 C 4.668195 3.413901 4.411663 11.817371 1.534908 14 C 3.027316 5.387646 7.030867 10.102407 2.553246 15 C 1.294894 4.904323 6.495948 8.865637 2.559135 16 C 5.508109 4.296595 4.685459 12.907875 2.568488 17 C 5.502005 3.690971 4.730451 12.220627 2.550360 18 C 1.380567 6.006286 7.749442 6.860022 4.441385 19 C 6.838256 5.214135 5.233340 14.207306 3.858552 20 C 6.834373 4.712671 5.270113 13.576143 3.841790 21 C 6.039700 2.196551 1.321868 12.233139 3.608804 22 C 2.310579 6.499948 7.949288 7.762343 4.818615 23 C 7.385859 5.360444 5.483248 14.486430 4.323990 24 C 2.459529 6.715372 8.589020 5.385710 5.549933 25 C 6.396128 1.319570 1.353749 11.705276 4.131714 26 C 3.743323 7.901462 9.662844 4.826437 6.836973 27 C 2.835625 6.501967 8.556873 4.827242 5.604603 28 C 4.877911 8.754130 10.581044 3.505928 7.933827 29 C 4.218918 7.509734 9.577785 3.506099 6.895668 30 C 5.071038 8.581684 10.544760 2.591169 7.962243 31 C 6.470540 9.713589 11.681145 1.157571 9.283542 32 H 3.325163 4.971260 6.098612 10.933565 2.140047 33 H 2.951497 2.743603 4.155589 9.429128 2.160037 34 H 4.047353 3.307181 3.916464 11.085953 2.190176 35 H 2.800508 5.296367 7.178656 9.321631 2.831436 36 H 4.063916 5.512389 6.991792 11.066426 2.771017 37 H 3.260311 6.391624 7.987816 10.147564 3.500365 38 H 3.788398 1.936378 4.070612 9.705234 1.941835 39 H 5.285139 3.541959 4.966325 11.529381 2.717360 40 H 7.564615 6.049107 5.785955 15.040496 4.718577 41 H 7.581926 5.288360 5.856431 13.996082 4.713669 42 H 6.386343 3.225862 2.150125 12.831809 4.018108 43 H 3.353033 7.361705 8.692835 7.728322 5.838067 44 H 7.104393 2.100426 2.150102 11.873607 4.966248 45 H 4.102469 8.320247 9.925707 5.627656 7.129297 46 H 2.456169 5.747281 7.888828 5.644797 4.820508 47 H 5.842585 9.707872 11.458239 3.488538 8.913243 48 H 4.847535 7.635264 9.765307 3.488565 7.219149 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818644 4.482310 17 C 3.573397 3.637195 1.393821 3.638624 4.925898 18 C 3.677313 4.447529 5.913079 4.281671 2.220235 19 C 4.428747 4.394621 2.447022 4.838494 5.817748 20 C 4.743184 4.798095 2.435651 4.690825 6.173754 21 C 4.908807 2.534344 3.634433 6.131024 5.437110 22 C 3.915862 4.591316 6.199822 4.752884 2.436931 23 C 5.063109 5.076350 2.789100 5.180206 6.522414 24 C 4.944726 5.565165 7.049310 5.337744 3.586703 25 C 5.647763 3.482865 4.230574 6.577860 6.158291 26 C 6.169474 6.707350 8.342673 6.602209 4.727621 27 C 5.224441 5.801255 7.058285 5.391904 4.123074 28 C 7.360378 7.830113 9.444388 7.679134 5.974442 29 C 6.585162 7.066646 8.326622 6.662336 5.506887 30 C 7.541999 7.989953 9.440524 7.708113 6.303167 31 C 8.921024 9.314647 10.743299 9.019295 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150936 2.584235 34 H 2.763594 1.088427 2.829343 4.234781 3.124231 35 H 2.166123 4.184941 3.545961 1.089664 2.747346 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164023 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732429 3.781750 3.762086 39 H 3.769773 3.874664 2.128794 3.657343 4.961792 40 H 5.135175 5.076603 3.422168 5.610739 6.452103 41 H 5.629617 5.706792 3.420859 5.400964 7.035452 42 H 5.100024 2.872168 3.948747 6.410296 5.617547 43 H 4.949696 5.471051 7.202030 5.791722 3.495944 44 H 6.495764 4.466434 5.026145 7.293367 6.997883 45 H 6.352792 6.890040 8.610561 6.900587 4.854687 46 H 4.573732 5.193719 6.211177 4.641351 3.716937 47 H 8.298166 8.735693 10.428530 8.649589 6.869481 48 H 7.048110 7.490887 8.572874 6.996107 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828712 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770551 4.311579 6.817360 4.527923 4.993320 22 C 6.655310 7.304541 1.365202 8.002886 8.564829 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911153 7.809536 1.474491 9.261407 9.175915 25 C 4.891870 4.334083 7.260517 5.559541 5.060140 26 C 9.121515 9.165390 2.508652 10.484640 10.527541 27 C 8.106963 7.588377 2.483274 9.410377 8.960090 28 C 10.315352 10.158980 3.777489 11.672002 11.535155 29 C 9.426470 8.755969 3.761399 10.713380 10.118202 30 C 10.455541 9.979248 4.268880 11.779435 11.353151 31 C 11.804998 11.200670 5.702460 13.114959 12.565612 32 H 2.729750 3.852393 4.308329 3.955249 4.813362 33 H 4.129990 4.489636 3.627300 5.458383 5.741183 34 H 2.885644 4.120912 4.780934 4.156782 5.109395 35 H 4.551914 3.852939 4.097884 5.573268 5.002627 36 H 3.361488 3.016065 5.347728 4.144486 3.856222 37 H 4.532275 4.639145 4.297103 5.493852 5.581738 38 H 4.018291 2.897636 4.945039 5.073156 4.216860 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711099 4.810493 7.082699 4.396828 5.373124 43 H 7.574989 8.343806 2.209195 8.910944 9.590543 44 H 5.775766 4.881636 7.971017 6.339234 5.513383 45 H 9.244672 9.555661 2.738128 10.608531 10.890632 46 H 7.344142 6.628501 2.670668 8.604208 7.989998 47 H 11.246489 11.188691 4.651204 12.611125 12.563074 48 H 9.763932 8.836341 4.628264 10.997750 10.167136 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064790 8.843785 0.000000 24 C 7.802301 2.535992 9.801301 0.000000 25 C 2.091251 7.685076 5.607207 7.944939 0.000000 26 C 8.860804 3.022857 11.099306 1.399540 9.080877 27 C 7.936750 3.768111 9.760551 1.398756 7.720605 28 C 9.888775 4.404176 12.203764 2.419884 9.895964 29 C 9.067159 4.948839 10.994789 2.420109 8.659363 30 C 9.985009 5.207662 12.159764 2.794542 9.706826 31 C 11.210594 6.617580 13.435048 4.228139 10.781422 32 H 4.949345 4.215001 4.827114 5.691299 6.038676 33 H 3.193496 3.840122 6.118094 4.646329 3.874323 34 H 2.645577 4.612649 5.095260 6.041774 4.138876 35 H 6.409984 4.863142 5.732628 4.903165 6.530398 36 H 6.161582 5.777404 4.325827 6.400537 6.584980 37 H 7.010155 4.625227 5.933983 5.362621 7.595334 38 H 3.695424 5.686341 5.117753 5.629164 3.157133 39 H 4.696120 7.296697 3.367186 7.442487 4.277549 40 H 5.036514 8.496843 2.160048 9.970512 6.306277 41 H 5.777097 9.441136 2.140363 9.854993 5.525638 42 H 1.080579 6.939706 5.170024 8.183458 3.150172 43 H 7.619123 1.079313 9.814891 2.940429 8.493806 44 H 3.135821 8.508936 6.193696 8.515200 1.080719 45 H 9.031184 2.725892 11.340424 2.160180 9.479248 46 H 7.315761 4.032305 8.856784 2.142823 6.986993 47 H 10.751077 5.063625 13.193137 3.402070 10.820746 48 H 9.376333 5.889389 11.147952 3.402579 8.736770 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143113 8.073154 7.520617 8.388543 33 H 5.737210 4.932080 6.831394 6.168537 7.019949 34 H 7.075899 6.483972 8.289691 7.789189 8.607680 35 H 6.228304 4.705101 7.171084 5.890020 7.028785 36 H 7.682929 6.378127 8.743788 7.617276 8.718052 37 H 6.505414 5.571034 7.606663 6.820964 7.747072 38 H 6.959871 5.265325 7.809271 6.338665 7.541525 39 H 8.828311 7.042234 9.714186 8.117313 9.400674 40 H 11.134246 10.228509 12.370565 11.558864 12.568282 41 H 11.231741 9.510604 12.167562 10.591831 11.879296 42 H 9.171243 8.481465 10.279446 9.667278 10.508057 43 H 2.911882 4.308456 4.245222 5.306969 5.283360 44 H 9.651428 8.140425 10.355418 8.957695 10.039792 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339429 3.261687 0.000000 34 H 9.971763 2.607928 1.776995 0.000000 35 H 8.275541 3.056799 4.260236 4.741854 0.000000 36 H 10.002458 2.497682 4.720023 4.531787 1.773557 37 H 9.062137 2.474143 4.856484 4.875070 1.772129 38 H 8.709848 4.038314 2.607910 3.470404 3.481982 39 H 10.552859 4.316414 4.532601 4.583817 3.554041 40 H 13.930721 4.477541 6.132899 4.634446 6.440774 41 H 13.029245 5.793652 6.596469 6.109985 5.567827 42 H 11.779987 4.913407 3.572570 2.544426 6.844851 43 H 6.622366 5.148461 4.681886 5.396947 5.917518 44 H 11.016913 6.969713 4.771449 5.191000 7.127658 45 H 4.579730 6.834839 5.941238 7.096665 6.686497 46 H 4.594104 5.578127 4.441407 5.976060 3.856734 47 H 2.673828 8.949025 7.719941 9.129486 8.186899 48 H 2.673286 8.049722 6.655037 8.309770 6.110543 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816386 0.000000 39 H 3.172093 4.713901 2.411615 0.000000 40 H 4.945655 6.135931 6.050703 4.946158 0.000000 41 H 4.526604 6.290909 4.766490 2.496798 4.293169 42 H 6.431115 7.187117 4.525689 5.368891 4.686321 43 H 6.811406 5.584012 6.681917 8.357020 9.336756 44 H 7.267921 8.342357 3.680388 4.659991 7.120924 45 H 7.986507 6.708127 7.486752 9.330545 11.168738 46 H 5.555005 4.968957 4.350152 6.025461 9.475599 47 H 9.725698 8.515251 8.840240 10.770722 13.271304 48 H 7.866979 7.239357 6.419440 8.091013 11.901723 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485733 7.604732 0.000000 44 H 5.789359 4.165970 9.320108 0.000000 45 H 11.665537 9.218124 2.251074 10.132441 0.000000 46 H 8.494185 7.927688 4.779863 7.380444 4.288990 47 H 13.217120 11.093179 4.694039 11.288030 2.451718 48 H 10.537386 10.067756 6.327530 8.914702 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745626 0.0626626 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721543304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1306 823. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000772 -0.000003504 -0.000002343 2 9 0.000000498 -0.000002546 -0.000000427 3 9 -0.000000360 0.000001673 0.000000460 4 8 -0.000000302 0.000001729 0.000000757 5 7 0.000000115 -0.000001016 0.000003573 6 7 -0.000000071 -0.000000312 -0.000001732 7 7 -0.000000170 0.000000423 0.000004431 8 7 0.000000016 -0.000001237 0.000006328 9 7 -0.000000487 0.000002499 -0.000000823 10 6 -0.000000118 0.000000119 0.000000199 11 6 0.000000071 -0.000000416 -0.000001823 12 6 0.000000248 -0.000001491 0.000001646 13 6 -0.000000193 0.000000495 0.000000366 14 6 -0.000000172 0.000001247 -0.000003135 15 6 0.000000456 -0.000001217 -0.000002100 16 6 0.000000252 -0.000000728 -0.000000268 17 6 -0.000000409 0.000002278 0.000000790 18 6 0.000000271 -0.000001402 -0.000001898 19 6 0.000000112 -0.000000481 0.000000045 20 6 -0.000000434 0.000002747 0.000000714 21 6 0.000000277 -0.000002003 0.000004584 22 6 0.000000636 -0.000003275 -0.000002323 23 6 -0.000000346 0.000001269 0.000000498 24 6 0.000000145 -0.000000582 -0.000001733 25 6 -0.000000204 0.000000493 0.000005929 26 6 0.000000425 -0.000001569 -0.000002044 27 6 -0.000000183 0.000001244 -0.000001192 28 6 0.000000221 -0.000000759 -0.000001919 29 6 -0.000000360 0.000002008 -0.000000879 30 6 -0.000000186 0.000001010 -0.000001230 31 6 -0.000000324 0.000001861 -0.000001037 32 1 0.000000339 -0.000001484 -0.000002237 33 1 0.000000279 -0.000001639 0.000001628 34 1 0.000000529 -0.000002711 0.000001162 35 1 -0.000000385 0.000002298 -0.000002767 36 1 -0.000000258 0.000001790 -0.000003104 37 1 -0.000000038 0.000000789 -0.000004590 38 1 -0.000000411 0.000001764 0.000002058 39 1 -0.000000699 0.000003372 0.000000970 40 1 0.000000304 -0.000001556 -0.000000265 41 1 -0.000000830 0.000004081 0.000001071 42 1 0.000000586 -0.000003290 0.000004161 43 1 0.000000894 -0.000004331 -0.000002587 44 1 -0.000000451 0.000001483 0.000007036 45 1 0.000000635 -0.000002957 -0.000002594 46 1 -0.000000372 0.000001978 -0.000000798 47 1 0.000000339 -0.000001555 -0.000002179 48 1 -0.000000659 0.000003412 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007036 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000045 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -1.36D-11 DEPred=-3.09D-11 R= 4.42D-01 Trust test= 4.42D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.75748342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59230 0.40770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R43 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 -0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91026 A14 1.92614 0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 -0.00000 0.00000 -0.00000 1.90682 A27 2.14019 0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 -0.00000 1.93319 A32 1.91985 0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -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 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.042203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737077 2.564739 2 9 0 -3.544775 -1.107352 1.738465 3 9 0 -7.011346 -1.099629 -1.401406 4 8 0 -0.866043 0.263471 -1.274697 5 7 0 -2.120251 2.042332 0.700314 6 7 0 1.542521 -1.025599 0.240075 7 7 0 -1.828644 2.733619 -0.426351 8 7 0 -3.467571 3.764090 0.718021 9 7 0 8.636021 0.981183 -1.648108 10 6 0 -1.556167 -0.220564 -0.145402 11 6 0 -0.890706 -1.571312 0.260472 12 6 0 -1.423954 0.804106 1.004478 13 6 0 -3.034905 -0.459615 -0.480259 14 6 0 -0.808305 -2.532571 -0.929237 15 6 0 0.475829 -1.395617 0.874114 16 6 0 -3.959173 -0.888789 0.467923 17 6 0 -3.520970 -0.258252 -1.770969 18 6 0 2.648810 -0.981806 1.064801 19 6 0 -5.295037 -1.111716 0.193896 20 6 0 -4.854975 -0.468490 -2.098796 21 6 0 -3.099359 2.671319 1.364246 22 6 0 2.405622 -1.334674 2.360995 23 6 0 -5.718577 -0.891585 -1.105067 24 6 0 3.945434 -0.568350 0.497402 25 6 0 -2.664417 3.753305 -0.371686 26 6 0 5.125026 -0.624119 1.248511 27 6 0 4.006317 -0.107607 -0.821888 28 6 0 6.332203 -0.226236 0.702655 29 6 0 5.208900 0.291906 -1.378909 30 6 0 6.379040 0.235003 -0.616891 31 6 0 7.627750 0.647661 -1.187540 32 1 0 -1.534391 -2.011845 1.025341 33 1 0 -0.367351 1.031238 1.152853 34 1 0 -1.840865 0.414390 1.931290 35 1 0 -0.152134 -2.126632 -1.698665 36 1 0 -1.796705 -2.698749 -1.361658 37 1 0 -0.410332 -3.496124 -0.604013 38 1 0 -1.061902 1.216681 -1.354019 39 1 0 -2.822827 0.065030 -2.532462 40 1 0 -5.975419 -1.444156 0.967253 41 1 0 -5.224032 -0.310153 -3.104695 42 1 0 -3.501614 2.306776 2.298564 43 1 0 3.091894 -1.375275 3.193040 44 1 0 -2.689562 4.510778 -1.142112 45 1 0 5.107749 -0.987406 2.269348 46 1 0 3.094574 -0.065960 -1.404001 47 1 0 7.240188 -0.273878 1.292362 48 1 0 5.246020 0.649069 -2.401548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621156 4.258393 6.295939 0.000000 5 N 5.098863 3.609368 6.181582 2.939057 0.000000 6 N 2.557018 5.304003 8.710257 3.123686 4.799992 7 N 5.965164 4.731236 6.519580 2.783509 1.353620 8 N 7.173645 4.977772 6.380131 4.795124 2.186329 9 N 9.344850 12.814159 15.787044 9.536444 11.060675 10 C 3.868219 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690276 2.947930 6.374279 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913774 14 C 3.907559 4.078743 6.383884 2.817894 5.030544 15 C 1.746420 4.122555 7.830925 3.028297 4.311535 16 C 5.224233 1.354168 3.585332 3.732544 3.468012 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231379 9.970690 4.402062 5.658816 19 C 6.523385 2.334337 2.343256 4.864555 4.503747 20 C 7.400926 4.104795 2.352578 4.138416 4.649511 21 C 5.974342 3.823191 6.096927 4.213010 1.339807 22 C 1.715954 5.987191 10.143481 5.145495 5.886048 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611439 11.132779 5.194475 6.606767 25 C 7.101069 5.371569 6.595990 4.028464 2.091107 26 C 4.702330 8.697070 12.431399 6.561044 7.739801 27 C 4.972723 8.035789 11.077403 4.907405 6.668896 28 C 6.075434 9.970154 13.536624 7.480941 8.751594 29 C 6.288947 9.396956 12.299240 6.075903 7.816880 30 C 6.760020 10.287455 13.479583 7.274940 8.788596 31 C 8.189622 11.681905 14.744554 8.502924 10.026596 32 H 2.768343 2.316959 6.059561 3.303623 4.109163 33 H 3.302345 3.874602 7.430176 2.594448 2.073587 34 H 3.426761 2.292639 6.335061 3.354312 2.059989 35 H 4.375184 4.935870 6.942038 2.530219 5.197004 36 H 4.777777 3.898597 5.454470 3.106194 5.180179 37 H 3.805473 4.584558 7.067702 3.846043 5.941345 38 H 5.231096 4.596656 6.384624 0.976351 2.453994 39 H 6.480293 4.487371 4.492150 2.334599 3.854111 40 H 6.918753 2.572204 2.608139 5.835071 5.204726 41 H 8.358693 5.187642 2.592095 4.761303 5.444790 42 H 5.873660 3.460036 6.132829 4.887691 2.128966 43 H 2.451549 6.799481 11.102269 6.189622 6.712687 44 H 8.037853 6.371225 7.086729 4.624113 3.132391 45 H 4.431610 8.669626 12.663313 7.057701 7.992820 46 H 4.903114 7.418932 10.158646 3.976397 6.005617 47 H 6.773650 10.826316 14.527370 8.519948 9.660910 48 H 7.111387 9.874351 12.421805 6.227021 8.113241 6 7 8 9 10 6 N 0.000000 7 N 5.093191 0.000000 8 N 6.947703 2.248898 0.000000 9 N 7.609872 10.680493 12.642788 0.000000 10 C 3.224677 2.979996 4.502936 10.372224 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568208 2.435994 3.608315 10.405320 1.545850 13 C 4.668196 3.413900 4.411662 11.817372 1.534908 14 C 3.027315 5.387647 7.030867 10.102403 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508109 4.296594 4.685457 12.907878 2.568488 17 C 5.502005 3.690970 4.730450 12.220627 2.550360 18 C 1.380567 6.006288 7.749445 6.860023 4.441386 19 C 6.838257 5.214134 5.233337 14.207308 3.858552 20 C 6.834372 4.712670 5.270112 13.576143 3.841790 21 C 6.039703 2.196551 1.321868 12.233151 3.608804 22 C 2.310579 6.499947 7.949287 7.762344 4.818614 23 C 7.385859 5.360443 5.483246 14.486430 4.323990 24 C 2.459529 6.715377 8.589026 5.385710 5.549934 25 C 6.396132 1.319570 1.353749 11.705290 4.131714 26 C 3.743323 7.901460 9.662842 4.826437 6.836972 27 C 2.835625 6.501983 8.556890 4.827242 5.604607 28 C 4.877911 8.754131 10.581045 3.505928 7.933827 29 C 4.218918 7.509750 9.577804 3.506099 6.895672 30 C 5.071038 8.581693 10.544771 2.591169 7.962246 31 C 6.470540 9.713599 11.681158 1.157571 9.283544 32 H 3.325163 4.971260 6.098611 10.933565 2.140047 33 H 2.951501 2.743604 4.155590 9.429136 2.160037 34 H 4.047355 3.307181 3.916463 11.085959 2.190176 35 H 2.800508 5.296367 7.178656 9.321628 2.831436 36 H 4.063915 5.512390 6.991791 11.066424 2.771017 37 H 3.260308 6.391625 7.987815 10.147557 3.500365 38 H 3.788400 1.936379 4.070613 9.705239 1.941835 39 H 5.285139 3.541959 4.966325 11.529381 2.717360 40 H 7.564615 6.049106 5.785952 15.040498 4.718577 41 H 7.581925 5.288359 5.856430 13.996081 4.713669 42 H 6.386345 3.225862 2.150125 12.831820 4.018107 43 H 3.353033 7.361704 8.692834 7.728322 5.838066 44 H 7.104396 2.100426 2.150102 11.873623 4.966248 45 H 4.102470 8.320238 9.925697 5.627656 7.129295 46 H 2.456168 5.747305 7.888854 5.644797 4.820515 47 H 5.842585 9.707869 11.458236 3.488538 8.913241 48 H 4.847534 7.635287 9.765333 3.488565 7.219155 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447530 5.913079 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838493 5.817748 20 C 4.743184 4.798095 2.435651 4.690824 6.173754 21 C 4.908807 2.534344 3.634432 6.131024 5.437110 22 C 3.915862 4.591315 6.199822 4.752885 2.436931 23 C 5.063109 5.076351 2.789100 5.180205 6.522414 24 C 4.944726 5.565168 7.049311 5.337743 3.586703 25 C 5.647763 3.482866 4.230572 6.577860 6.158292 26 C 6.169475 6.707348 8.342672 6.602211 4.727622 27 C 5.224440 5.801266 7.058288 5.391898 4.123074 28 C 7.360378 7.830113 9.444388 7.679135 5.974442 29 C 6.585161 7.066657 8.326625 6.662330 5.506887 30 C 7.541999 7.989959 9.440526 7.708110 6.303167 31 C 8.921024 9.314653 10.743301 9.019292 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829344 4.234781 3.124231 35 H 2.166123 4.184942 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781750 3.762086 39 H 3.769773 3.874664 2.128794 3.657342 4.961792 40 H 5.135175 5.076603 3.422168 5.610738 6.452103 41 H 5.629617 5.706792 3.420859 5.400963 7.035451 42 H 5.100022 2.872167 3.948746 6.410295 5.617546 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026144 7.293367 6.997884 45 H 6.352794 6.890033 8.610559 6.900593 4.854688 46 H 4.573731 5.193735 6.211182 4.641340 3.716937 47 H 8.298167 8.735691 10.428529 8.649592 6.869482 48 H 7.048109 7.490901 8.572878 6.996098 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770549 4.311579 6.817362 4.527921 4.993320 22 C 6.655310 7.304540 1.365202 8.002886 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911154 7.809536 1.474491 9.261408 9.175915 25 C 4.891868 4.334082 7.260519 5.559539 5.060139 26 C 9.121515 9.165389 2.508652 10.484640 10.527540 27 C 8.106966 7.588379 2.483274 9.410380 8.960091 28 C 10.315352 10.158979 3.777489 11.672002 11.535154 29 C 9.426473 8.755970 3.761400 10.713383 10.118203 30 C 10.455543 9.979248 4.268880 11.779436 11.353151 31 C 11.805000 11.200670 5.702460 13.114961 12.565612 32 H 2.729750 3.852393 4.308329 3.955249 4.813362 33 H 4.129990 4.489636 3.627302 5.458383 5.741183 34 H 2.885645 4.120913 4.780935 4.156783 5.109397 35 H 4.551912 3.852937 4.097885 5.573266 5.002625 36 H 3.361486 3.016065 5.347728 4.144484 3.856222 37 H 4.532275 4.639145 4.297101 5.493852 5.581738 38 H 4.018290 2.897635 4.945039 5.073155 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711097 4.810493 7.082701 4.396827 5.373124 43 H 7.574990 8.343805 2.209195 8.910945 9.590543 44 H 5.775764 4.881634 7.971020 6.339232 5.513381 45 H 9.244671 9.555659 2.738129 10.608531 10.890630 46 H 7.344147 6.628504 2.670668 8.604212 7.990000 47 H 11.246488 11.188689 4.651204 12.611125 12.563073 48 H 9.763936 8.836343 4.628264 10.997753 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064789 8.843785 0.000000 24 C 7.802306 2.535992 9.801301 0.000000 25 C 2.091251 7.685075 5.607205 7.944945 0.000000 26 C 8.860802 3.022857 11.099306 1.399540 9.080875 27 C 7.936765 3.768112 9.760553 1.398756 7.720623 28 C 9.888776 4.404176 12.203764 2.419884 9.895965 29 C 9.067176 4.948840 10.994790 2.420109 8.659382 30 C 9.985018 5.207662 12.159764 2.794542 9.706837 31 C 11.210605 6.617581 13.435049 4.228139 10.781435 32 H 4.949344 4.215001 4.827115 5.691299 6.038675 33 H 3.193497 3.840121 6.118094 4.646333 3.874323 34 H 2.645576 4.612648 5.095261 6.041777 4.138876 35 H 6.409984 4.863143 5.732625 4.903164 6.530398 36 H 6.161581 5.777404 4.325825 6.400536 6.584981 37 H 7.010154 4.625228 5.933983 5.362618 7.595334 38 H 3.695425 5.686340 5.117752 5.629166 3.157134 39 H 4.696120 7.296696 3.367186 7.442486 4.277548 40 H 5.036512 8.496844 2.160048 9.970513 6.306274 41 H 5.777097 9.441135 2.140363 9.854993 5.525637 42 H 1.080579 6.939704 5.170023 8.183463 3.150172 43 H 7.619122 1.079313 9.814891 2.940430 8.493804 44 H 3.135821 8.508935 6.193693 8.515206 1.080719 45 H 9.031174 2.725892 11.340423 2.160180 9.479239 46 H 7.315784 4.032306 8.856786 2.142823 6.987019 47 H 10.751074 5.063624 13.193136 3.402070 10.820742 48 H 9.376356 5.889390 11.147954 3.402579 8.736797 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143112 8.073155 7.520616 8.388543 33 H 5.737208 4.932093 6.831394 6.168550 7.019956 34 H 7.075897 6.483981 8.289691 7.789198 8.607685 35 H 6.228307 4.705095 7.171086 5.890013 7.028783 36 H 7.682931 6.378122 8.743789 7.617271 8.718050 37 H 6.505416 5.571024 7.606663 6.820953 7.747067 38 H 6.959869 5.265334 7.809271 6.338674 7.541530 39 H 8.828309 7.042235 9.714185 8.117315 9.400673 40 H 11.134246 10.228512 12.370566 11.558866 12.568284 41 H 11.231740 9.510604 12.167561 10.591831 11.879295 42 H 9.171241 8.481480 10.279447 9.667294 10.508066 43 H 2.911882 4.308458 4.245222 5.306970 5.283361 44 H 9.651426 8.140444 10.355420 8.957715 10.039804 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339437 3.261686 0.000000 34 H 9.971769 2.607927 1.776995 0.000000 35 H 8.275539 3.056800 4.260237 4.741854 0.000000 36 H 10.002456 2.497681 4.720024 4.531787 1.773557 37 H 9.062131 2.474144 4.856484 4.875070 1.772128 38 H 8.709854 4.038314 2.607910 3.470405 3.481982 39 H 10.552859 4.316415 4.532600 4.583817 3.554040 40 H 13.930723 4.477542 6.132900 4.634447 6.440772 41 H 13.029244 5.793652 6.596469 6.109986 5.567824 42 H 11.779997 4.913405 3.572570 2.544426 6.844850 43 H 6.622367 5.148461 4.681884 5.396945 5.917520 44 H 11.016927 6.969712 4.771449 5.191000 7.127658 45 H 4.579729 6.834841 5.941229 7.096658 6.686504 46 H 4.594104 5.578126 4.441427 5.976074 3.856722 47 H 2.673828 8.949026 7.719938 9.129483 8.186902 48 H 2.673286 8.049721 6.655054 8.309783 6.110534 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172094 4.713901 2.411614 0.000000 40 H 4.945653 6.135931 6.050703 4.946158 0.000000 41 H 4.526604 6.290909 4.766489 2.496798 4.293169 42 H 6.431114 7.187115 4.525689 5.368891 4.686320 43 H 6.811406 5.584012 6.681916 8.357019 9.336757 44 H 7.267921 8.342357 3.680389 4.659991 7.120921 45 H 7.986513 6.708135 7.486747 9.330543 11.168737 46 H 5.554996 4.968941 4.350168 6.025464 9.475603 47 H 9.725701 8.515254 8.840238 10.770720 13.271304 48 H 7.866971 7.239342 6.419453 8.091015 11.901727 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485732 7.604730 0.000000 44 H 5.789357 4.165970 9.320107 0.000000 45 H 11.665535 9.218114 2.251072 10.132431 0.000000 46 H 8.494186 7.927709 4.779864 7.380471 4.288990 47 H 13.217118 11.093175 4.694039 11.288027 2.451717 48 H 10.537386 10.067777 6.327531 8.914731 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720885792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3273 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000747 -0.000003552 -0.000002425 2 9 0.000000502 -0.000002537 -0.000000450 3 9 -0.000000346 0.000001676 0.000000469 4 8 -0.000000322 0.000001715 0.000000719 5 7 0.000000138 -0.000001034 0.000003501 6 7 0.000000056 -0.000000313 -0.000001689 7 7 -0.000000204 0.000000476 0.000004400 8 7 0.000000051 -0.000001153 0.000006270 9 7 -0.000000569 0.000002489 -0.000000787 10 6 -0.000000061 0.000000122 0.000000233 11 6 0.000000101 -0.000000412 -0.000001811 12 6 0.000000244 -0.000001466 0.000001622 13 6 -0.000000131 0.000000523 0.000000322 14 6 -0.000000171 0.000001226 -0.000003149 15 6 0.000000339 -0.000001198 -0.000001996 16 6 0.000000197 -0.000000777 -0.000000100 17 6 -0.000000460 0.000002285 0.000000711 18 6 0.000000340 -0.000001414 -0.000001921 19 6 0.000000075 -0.000000466 0.000000002 20 6 -0.000000504 0.000002716 0.000000755 21 6 0.000000277 -0.000002012 0.000004616 22 6 0.000000673 -0.000003213 -0.000002381 23 6 -0.000000279 0.000001303 0.000000451 24 6 0.000000154 -0.000000589 -0.000001718 25 6 -0.000000192 0.000000400 0.000005969 26 6 0.000000326 -0.000001612 -0.000002111 27 6 -0.000000227 0.000001239 -0.000001080 28 6 0.000000188 -0.000000857 -0.000001767 29 6 -0.000000509 0.000002055 -0.000000926 30 6 -0.000000248 0.000000998 -0.000001208 31 6 -0.000000036 0.000001945 -0.000001163 32 1 0.000000338 -0.000001489 -0.000002238 33 1 0.000000276 -0.000001636 0.000001634 34 1 0.000000508 -0.000002735 0.000001179 35 1 -0.000000382 0.000002304 -0.000002767 36 1 -0.000000272 0.000001789 -0.000003114 37 1 -0.000000045 0.000000788 -0.000004587 38 1 -0.000000405 0.000001792 0.000002072 39 1 -0.000000680 0.000003362 0.000000965 40 1 0.000000310 -0.000001549 -0.000000264 41 1 -0.000000819 0.000004076 0.000001083 42 1 0.000000553 -0.000003302 0.000004224 43 1 0.000000897 -0.000004329 -0.000002598 44 1 -0.000000452 0.000001466 0.000007047 45 1 0.000000652 -0.000003007 -0.000002619 46 1 -0.000000358 0.000002025 -0.000000788 47 1 0.000000381 -0.000001596 -0.000002195 48 1 -0.000000650 0.000003477 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007047 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000037 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.14D-11 DEPred=-9.04D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.93630377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58441 0.41559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 -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 NO Predicted change in Energy=-3.432186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737076 2.564741 2 9 0 -3.544776 -1.107348 1.738466 3 9 0 -7.011345 -1.099630 -1.401407 4 8 0 -0.866042 0.263471 -1.274696 5 7 0 -2.120252 2.042332 0.700314 6 7 0 1.542521 -1.025599 0.240076 7 7 0 -1.828644 2.733620 -0.426351 8 7 0 -3.467577 3.764087 0.718018 9 7 0 8.636022 0.981183 -1.648109 10 6 0 -1.556166 -0.220563 -0.145401 11 6 0 -0.890706 -1.571311 0.260474 12 6 0 -1.423954 0.804107 1.004479 13 6 0 -3.034904 -0.459614 -0.480259 14 6 0 -0.808306 -2.532571 -0.929234 15 6 0 0.475830 -1.395616 0.874115 16 6 0 -3.959173 -0.888787 0.467923 17 6 0 -3.520968 -0.258254 -1.770969 18 6 0 2.648810 -0.981806 1.064802 19 6 0 -5.295037 -1.111714 0.193896 20 6 0 -4.854973 -0.468492 -2.098797 21 6 0 -3.099363 2.671317 1.364244 22 6 0 2.405623 -1.334674 2.360996 23 6 0 -5.718576 -0.891585 -1.105067 24 6 0 3.945435 -0.568350 0.497402 25 6 0 -2.664420 3.753304 -0.371688 26 6 0 5.125027 -0.624126 1.248509 27 6 0 4.006316 -0.107600 -0.821886 28 6 0 6.332205 -0.226244 0.702653 29 6 0 5.208899 0.291913 -1.378907 30 6 0 6.379041 0.235003 -0.616892 31 6 0 7.627750 0.647660 -1.187541 32 1 0 -1.534391 -2.011843 1.025343 33 1 0 -0.367351 1.031241 1.152853 34 1 0 -1.840864 0.414392 1.931291 35 1 0 -0.152134 -2.126632 -1.698663 36 1 0 -1.796705 -2.698749 -1.361655 37 1 0 -0.410332 -3.496124 -0.604009 38 1 0 -1.061901 1.216681 -1.354019 39 1 0 -2.822825 0.065027 -2.532462 40 1 0 -5.975419 -1.444152 0.967253 41 1 0 -5.224030 -0.310157 -3.104697 42 1 0 -3.501618 2.306774 2.298561 43 1 0 3.091895 -1.375274 3.193041 44 1 0 -2.689566 4.510777 -1.142114 45 1 0 5.107752 -0.987420 2.269343 46 1 0 3.094572 -0.065948 -1.403997 47 1 0 7.240191 -0.273891 1.292357 48 1 0 5.246017 0.649082 -2.401544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621156 4.258392 6.295939 0.000000 5 N 5.098864 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304003 8.710257 3.123686 4.799993 7 N 5.965165 4.731234 6.519580 2.783510 1.353620 8 N 7.173646 4.977766 6.380125 4.795123 2.186329 9 N 9.344850 12.814159 15.787043 9.536444 11.060676 10 C 3.868220 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392443 3.842351 12 C 3.690277 2.947929 6.374279 2.407943 1.452773 13 C 5.022898 2.366911 4.131611 2.420320 2.913774 14 C 3.907559 4.078744 6.383883 2.817894 5.030543 15 C 1.746420 4.122556 7.830925 3.028296 4.311535 16 C 5.224235 1.354168 3.585332 3.732543 3.468010 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231380 9.970690 4.402062 5.658818 19 C 6.523386 2.334337 2.343256 4.864555 4.503746 20 C 7.400926 4.104795 2.352579 4.138416 4.649512 21 C 5.974343 3.823185 6.096923 4.213009 1.339807 22 C 1.715954 5.987192 10.143481 5.145495 5.886050 23 C 7.484981 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611440 11.132778 5.194474 6.606769 25 C 7.101071 5.371565 6.595987 4.028464 2.091107 26 C 4.702330 8.697072 12.431399 6.561044 7.739806 27 C 4.972723 8.035788 11.077401 4.907403 6.668894 28 C 6.075434 9.970156 13.536624 7.480941 8.751598 29 C 6.288947 9.396955 12.299238 6.075901 7.816878 30 C 6.760020 10.287456 13.479582 7.274939 8.788597 31 C 8.189622 11.681905 14.744554 8.502923 10.026597 32 H 2.768343 2.316960 6.059561 3.303623 4.109163 33 H 3.302347 3.874601 7.430176 2.594447 2.073587 34 H 3.426761 2.292638 6.335062 3.354312 2.059989 35 H 4.375184 4.935871 6.942036 2.530219 5.197004 36 H 4.777777 3.898597 5.454469 3.106195 5.180179 37 H 3.805472 4.584559 7.067701 3.846043 5.941345 38 H 5.231097 4.596655 6.384624 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334599 3.854113 40 H 6.918754 2.572204 2.608139 5.835071 5.204724 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873662 3.460028 6.132825 4.887690 2.128966 43 H 2.451549 6.799483 11.102269 6.189622 6.712689 44 H 8.037855 6.371220 7.086725 4.624113 3.132391 45 H 4.431610 8.669629 12.663314 7.057702 7.992828 46 H 4.903113 7.418930 10.158644 3.976393 6.005611 47 H 6.773650 10.826319 14.527370 8.519949 9.660916 48 H 7.111387 9.874349 12.421803 6.227018 8.113236 6 7 8 9 10 6 N 0.000000 7 N 5.093192 0.000000 8 N 6.947705 2.248898 0.000000 9 N 7.609873 10.680494 12.642792 0.000000 10 C 3.224677 2.979996 4.502935 10.372223 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568208 2.435994 3.608315 10.405320 1.545850 13 C 4.668195 3.413900 4.411658 11.817372 1.534907 14 C 3.027315 5.387647 7.030865 10.102404 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508110 4.296593 4.685451 12.907878 2.568488 17 C 5.502004 3.690971 4.730448 12.220626 2.550360 18 C 1.380567 6.006290 7.749448 6.860023 4.441386 19 C 6.838257 5.214132 5.233331 14.207308 3.858552 20 C 6.834371 4.712670 5.270108 13.576141 3.841790 21 C 6.039704 2.196551 1.321868 12.233154 3.608802 22 C 2.310579 6.499949 7.949290 7.762344 4.818614 23 C 7.385859 5.360442 5.483240 14.486429 4.323990 24 C 2.459529 6.715379 8.589029 5.385710 5.549934 25 C 6.396133 1.319570 1.353749 11.705293 4.131713 26 C 3.743323 7.901466 9.662850 4.826437 6.836973 27 C 2.835625 6.501980 8.556888 4.827242 5.604606 28 C 4.877911 8.754136 10.581053 3.505928 7.933828 29 C 4.218918 7.509748 9.577803 3.506099 6.895671 30 C 5.071038 8.581695 10.544775 2.591169 7.962245 31 C 6.470541 9.713600 11.681162 1.157571 9.283544 32 H 3.325163 4.971259 6.098608 10.933565 2.140047 33 H 2.951502 2.743603 4.155590 9.429136 2.160037 34 H 4.047354 3.307180 3.916463 11.085959 2.190176 35 H 2.800507 5.296368 7.178655 9.321628 2.831436 36 H 4.063915 5.512391 6.991789 11.066424 2.771018 37 H 3.260308 6.391625 7.987813 10.147558 3.500365 38 H 3.788400 1.936380 4.070613 9.705239 1.941835 39 H 5.285137 3.541961 4.966324 11.529379 2.717360 40 H 7.564616 6.049104 5.785944 15.040498 4.718577 41 H 7.581924 5.288361 5.856427 13.996079 4.713669 42 H 6.386346 3.225862 2.150125 12.831824 4.018105 43 H 3.353033 7.361705 8.692838 7.728322 5.838067 44 H 7.104398 2.100426 2.150102 11.873626 4.966247 45 H 4.102469 8.320246 9.925708 5.627656 7.129297 46 H 2.456169 5.747298 7.888847 5.644797 4.820512 47 H 5.842585 9.707876 11.458247 3.488538 8.913243 48 H 4.847535 7.635282 9.765329 3.488565 7.219153 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482311 17 C 3.573396 3.637195 1.393821 3.638622 4.925897 18 C 3.677313 4.447531 5.913079 4.281670 2.220235 19 C 4.428747 4.394622 2.447022 4.838493 5.817749 20 C 4.743183 4.798096 2.435651 4.690823 6.173753 21 C 4.908805 2.534344 3.634429 6.131022 5.437110 22 C 3.915862 4.591316 6.199822 4.752884 2.436931 23 C 5.063108 5.076351 2.789100 5.180204 6.522413 24 C 4.944726 5.565168 7.049310 5.337743 3.586703 25 C 5.647762 3.482865 4.230570 6.577859 6.158293 26 C 6.169474 6.707351 8.342673 6.602209 4.727622 27 C 5.224440 5.801263 7.058287 5.391900 4.123074 28 C 7.360378 7.830116 9.444389 7.679133 5.974442 29 C 6.585161 7.066655 8.326623 6.662332 5.506887 30 C 7.541999 7.989959 9.440525 7.708110 6.303167 31 C 8.921024 9.314654 10.743300 9.019292 7.718508 32 H 1.092440 2.818192 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829345 4.234781 3.124231 35 H 2.166123 4.184942 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781751 3.762086 39 H 3.769772 3.874665 2.128794 3.657340 4.961791 40 H 5.135175 5.076603 3.422168 5.610738 6.452104 41 H 5.629616 5.706793 3.420859 5.400961 7.035450 42 H 5.100020 2.872167 3.948743 6.410292 5.617546 43 H 4.949695 5.471051 7.202030 5.791722 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997884 45 H 6.352793 6.890039 8.610560 6.900589 4.854687 46 H 4.573731 5.193730 6.211179 4.641345 3.716937 47 H 8.298166 8.735695 10.428530 8.649589 6.869481 48 H 7.048110 7.490897 8.572876 6.996101 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828710 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770544 4.311577 6.817364 4.527916 4.993317 22 C 6.655311 7.304540 1.365202 8.002887 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809535 1.474491 9.261408 9.175914 25 C 4.891864 4.334081 7.260522 5.559535 5.060137 26 C 9.121516 9.165389 2.508652 10.484641 10.527539 27 C 8.106965 7.588377 2.483274 9.410379 8.960089 28 C 10.315353 10.158979 3.777489 11.672003 11.535153 29 C 9.426472 8.755968 3.761400 10.713382 10.118200 30 C 10.455543 9.979247 4.268880 11.779436 11.353150 31 C 11.805000 11.200669 5.702460 13.114961 12.565610 32 H 2.729751 3.852393 4.308329 3.955249 4.813362 33 H 4.129990 4.489636 3.627304 5.458383 5.741183 34 H 2.885646 4.120914 4.780935 4.156784 5.109398 35 H 4.551912 3.852935 4.097884 5.573266 5.002623 36 H 3.361486 3.016064 5.347728 4.144484 3.856220 37 H 4.532275 4.639144 4.297101 5.493852 5.581737 38 H 4.018289 2.897635 4.945039 5.073155 4.216859 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711092 4.810491 7.082703 4.396820 5.373121 43 H 7.574991 8.343805 2.209195 8.910946 9.590543 44 H 5.775761 4.881633 7.971022 6.339227 5.513379 45 H 9.244673 9.555659 2.738129 10.608532 10.890630 46 H 7.344145 6.628501 2.670668 8.604210 7.989997 47 H 11.246490 11.188689 4.651204 12.611126 12.563073 48 H 9.763934 8.836341 4.628265 10.997751 10.167135 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064785 8.843785 0.000000 24 C 7.802309 2.535992 9.801301 0.000000 25 C 2.091251 7.685077 5.607202 7.944947 0.000000 26 C 8.860809 3.022857 11.099306 1.399540 9.080882 27 C 7.936763 3.768112 9.760551 1.398756 7.720620 28 C 9.888783 4.404176 12.203764 2.419884 9.895972 29 C 9.067174 4.948840 10.994789 2.420109 8.659380 30 C 9.985021 5.207662 12.159764 2.794542 9.706840 31 C 11.210608 6.617581 13.435048 4.228139 10.781438 32 H 4.949341 4.215001 4.827115 5.691299 6.038674 33 H 3.193498 3.840123 6.118094 4.646334 3.874323 34 H 2.645576 4.612649 5.095263 6.041777 4.138876 35 H 6.409982 4.863142 5.732624 4.903164 6.530398 36 H 6.161579 5.777404 4.325824 6.400536 6.584979 37 H 7.010152 4.625227 5.933982 5.362617 7.595333 38 H 3.695425 5.686341 5.117752 5.629166 3.157134 39 H 4.696119 7.296695 3.367186 7.442484 4.277549 40 H 5.036506 8.496845 2.160048 9.970513 6.306269 41 H 5.777095 9.441135 2.140363 9.854991 5.525636 42 H 1.080579 6.939707 5.170019 8.183466 3.150172 43 H 7.619125 1.079313 9.814891 2.940430 8.493807 44 H 3.135821 8.508938 6.193690 8.515209 1.080719 45 H 9.031184 2.725892 11.340424 2.160180 9.479249 46 H 7.315778 4.032305 8.856784 2.142823 6.987012 47 H 10.751083 5.063625 13.193136 3.402070 10.820752 48 H 9.376351 5.889390 11.147951 3.402579 8.736792 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143113 8.073154 7.520616 8.388543 33 H 5.737212 4.932090 6.831397 6.168547 7.019956 34 H 7.075899 6.483978 8.289694 7.789196 8.607685 35 H 6.228305 4.705097 7.171084 5.890016 7.028783 36 H 7.682929 6.378124 8.743788 7.617273 8.718050 37 H 6.505413 5.571027 7.606660 6.820956 7.747067 38 H 6.959871 5.265331 7.809272 6.338671 7.541529 39 H 8.828308 7.042232 9.714184 8.117312 9.400672 40 H 11.134248 10.228511 12.370567 11.558865 12.568284 41 H 11.231739 9.510601 12.167559 10.591829 11.879293 42 H 9.171248 8.481478 10.279454 9.667293 10.508069 43 H 2.911882 4.308457 4.245222 5.306970 5.283361 44 H 9.651434 8.140442 10.355427 8.957714 10.039807 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339437 3.261687 0.000000 34 H 9.971769 2.607927 1.776995 0.000000 35 H 8.275539 3.056800 4.260238 4.741854 0.000000 36 H 10.002456 2.497681 4.720024 4.531787 1.773557 37 H 9.062131 2.474144 4.856484 4.875069 1.772128 38 H 8.709853 4.038314 2.607910 3.470405 3.481982 39 H 10.552857 4.316414 4.532601 4.583819 3.554037 40 H 13.930723 4.477542 6.132899 4.634448 6.440772 41 H 13.029242 5.793652 6.596469 6.109988 5.567821 42 H 11.780000 4.913402 3.572571 2.544426 6.844848 43 H 6.622367 5.148461 4.681886 5.396946 5.917519 44 H 11.016930 6.969711 4.771449 5.191000 7.127658 45 H 4.579730 6.834840 5.941236 7.096663 6.686500 46 H 4.594104 5.578127 4.441420 5.976069 3.856728 47 H 2.673828 8.949025 7.719943 9.129487 8.186900 48 H 2.673286 8.049721 6.655049 8.309779 6.110538 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172092 4.713899 2.411615 0.000000 40 H 4.945653 6.135931 6.050702 4.946158 0.000000 41 H 4.526601 6.290907 4.766489 2.496798 4.293169 42 H 6.431110 7.187113 4.525689 5.368890 4.686312 43 H 6.811406 5.584012 6.681916 8.357018 9.336759 44 H 7.267920 8.342357 3.680389 4.659991 7.120916 45 H 7.986509 6.708129 7.486751 9.330543 11.168739 46 H 5.555000 4.968947 4.350161 6.025460 9.475601 47 H 9.725698 8.515250 8.840240 10.770719 13.271306 48 H 7.866974 7.239347 6.419448 8.091012 11.901725 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485732 7.604734 0.000000 44 H 5.789356 4.165970 9.320110 0.000000 45 H 11.665535 9.218125 2.251073 10.132442 0.000000 46 H 8.494183 7.927703 4.779864 7.380464 4.288990 47 H 13.217117 11.093184 4.694039 11.288037 2.451718 48 H 10.537383 10.067773 6.327530 8.914726 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721653409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2134 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000734 -0.000003533 -0.000002434 2 9 0.000000505 -0.000002557 -0.000000445 3 9 -0.000000333 0.000001679 0.000000474 4 8 -0.000000333 0.000001701 0.000000709 5 7 0.000000144 -0.000001061 0.000003486 6 7 0.000000114 -0.000000299 -0.000001674 7 7 -0.000000242 0.000000466 0.000004354 8 7 0.000000096 -0.000001099 0.000006267 9 7 -0.000000595 0.000002469 -0.000000773 10 6 -0.000000029 0.000000119 0.000000232 11 6 0.000000101 -0.000000419 -0.000001809 12 6 0.000000241 -0.000001465 0.000001615 13 6 -0.000000105 0.000000528 0.000000320 14 6 -0.000000166 0.000001219 -0.000003147 15 6 0.000000290 -0.000001240 -0.000001978 16 6 0.000000171 -0.000000793 -0.000000063 17 6 -0.000000485 0.000002303 0.000000682 18 6 0.000000379 -0.000001391 -0.000001917 19 6 0.000000064 -0.000000480 -0.000000020 20 6 -0.000000532 0.000002721 0.000000772 21 6 0.000000270 -0.000001998 0.000004607 22 6 0.000000679 -0.000003204 -0.000002417 23 6 -0.000000253 0.000001305 0.000000443 24 6 0.000000157 -0.000000584 -0.000001718 25 6 -0.000000201 0.000000402 0.000006006 26 6 0.000000263 -0.000001545 -0.000002123 27 6 -0.000000226 0.000001157 -0.000001036 28 6 0.000000172 -0.000000822 -0.000001673 29 6 -0.000000554 0.000001991 -0.000000987 30 6 -0.000000293 0.000000978 -0.000001193 31 6 0.000000074 0.000001989 -0.000001216 32 1 0.000000338 -0.000001485 -0.000002240 33 1 0.000000279 -0.000001634 0.000001636 34 1 0.000000505 -0.000002750 0.000001188 35 1 -0.000000379 0.000002309 -0.000002771 36 1 -0.000000276 0.000001788 -0.000003117 37 1 -0.000000046 0.000000791 -0.000004586 38 1 -0.000000414 0.000001793 0.000002089 39 1 -0.000000676 0.000003380 0.000000962 40 1 0.000000316 -0.000001558 -0.000000271 41 1 -0.000000819 0.000004086 0.000001092 42 1 0.000000548 -0.000003304 0.000004242 43 1 0.000000893 -0.000004327 -0.000002605 44 1 -0.000000446 0.000001459 0.000007058 45 1 0.000000647 -0.000002945 -0.000002605 46 1 -0.000000340 0.000001973 -0.000000809 47 1 0.000000386 -0.000001533 -0.000002184 48 1 -0.000000624 0.000003422 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007058 RMS 0.000001920 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 0.000000069 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -5.91D-12 DEPred=-3.43D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.11618305D-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: 0.33883 0.66117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 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3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13612 0.00000 -0.00000 0.00000 -0.00000 -3.13612 D102 0.01244 -0.00000 -0.00000 0.00000 -0.00000 0.01244 D103 0.00487 0.00000 -0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 -0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D111 3.13199 -0.00000 0.00000 0.00000 0.00000 3.13199 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.282847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737081 2.564738 2 9 0 -3.544775 -1.107350 1.738466 3 9 0 -7.011347 -1.099628 -1.401403 4 8 0 -0.866043 0.263468 -1.274699 5 7 0 -2.120249 2.042332 0.700312 6 7 0 1.542521 -1.025600 0.240075 7 7 0 -1.828642 2.733618 -0.426354 8 7 0 -3.467567 3.764091 0.718020 9 7 0 8.636020 0.981190 -1.648105 10 6 0 -1.556167 -0.220565 -0.145403 11 6 0 -0.890706 -1.571313 0.260471 12 6 0 -1.423952 0.804105 1.004476 13 6 0 -3.034905 -0.459615 -0.480259 14 6 0 -0.808306 -2.532572 -0.929237 15 6 0 0.475829 -1.395619 0.874113 16 6 0 -3.959173 -0.888788 0.467924 17 6 0 -3.520971 -0.258254 -1.770969 18 6 0 2.648809 -0.981807 1.064801 19 6 0 -5.295037 -1.111714 0.193898 20 6 0 -4.854976 -0.468491 -2.098795 21 6 0 -3.099355 2.671320 1.364245 22 6 0 2.405622 -1.334678 2.360995 23 6 0 -5.718578 -0.891584 -1.105064 24 6 0 3.945433 -0.568350 0.497402 25 6 0 -2.664414 3.753305 -0.371689 26 6 0 5.125025 -0.624121 1.248511 27 6 0 4.006316 -0.107603 -0.821887 28 6 0 6.332202 -0.226237 0.702656 29 6 0 5.208899 0.291911 -1.378907 30 6 0 6.379039 0.235006 -0.616889 31 6 0 7.627749 0.647666 -1.187538 32 1 0 -1.534392 -2.011845 1.025341 33 1 0 -0.367349 1.031237 1.152850 34 1 0 -1.840863 0.414391 1.931289 35 1 0 -0.152134 -2.126634 -1.698666 36 1 0 -1.796706 -2.698750 -1.361659 37 1 0 -0.410333 -3.496126 -0.604012 38 1 0 -1.061902 1.216678 -1.354021 39 1 0 -2.822828 0.065027 -2.532462 40 1 0 -5.975419 -1.444153 0.967256 41 1 0 -5.224034 -0.310155 -3.104694 42 1 0 -3.501608 2.306779 2.298564 43 1 0 3.091893 -1.375279 3.193040 44 1 0 -2.689560 4.510777 -1.142115 45 1 0 5.107749 -0.987411 2.269347 46 1 0 3.094572 -0.065955 -1.403999 47 1 0 7.240188 -0.273881 1.292363 48 1 0 5.246018 0.649077 -2.401545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621158 4.258393 6.295939 0.000000 5 N 5.098864 3.609368 6.181582 2.939057 0.000000 6 N 2.557018 5.304001 8.710257 3.123686 4.799990 7 N 5.965166 4.731236 6.519580 2.783509 1.353620 8 N 7.173646 4.977772 6.380133 4.795124 2.186329 9 N 9.344851 12.814157 15.787044 9.536444 11.060669 10 C 3.868220 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690277 2.947930 6.374279 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913775 14 C 3.907558 4.078744 6.383885 2.817893 5.030544 15 C 1.746420 4.122555 7.830925 3.028297 4.311534 16 C 5.224233 1.354168 3.585332 3.732543 3.468012 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231377 9.970690 4.402063 5.658814 19 C 6.523384 2.334337 2.343256 4.864555 4.503748 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974343 3.823192 6.096929 4.213010 1.339807 22 C 1.715954 5.987189 10.143480 5.145496 5.886048 23 C 7.484980 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611437 11.132779 5.194475 6.606764 25 C 7.101071 5.371569 6.595991 4.028464 2.091107 26 C 4.702330 8.697068 12.431399 6.561045 7.739799 27 C 4.972723 8.035787 11.077403 4.907405 6.668891 28 C 6.075434 9.970152 13.536624 7.480942 8.751591 29 C 6.288947 9.396954 12.299240 6.075902 7.816874 30 C 6.760020 10.287453 13.479583 7.274940 8.788591 31 C 8.189622 11.681903 14.744555 8.502924 10.026591 32 H 2.768342 2.316959 6.059560 3.303623 4.109164 33 H 3.302347 3.874602 7.430176 2.594448 2.073587 34 H 3.426762 2.292639 6.335061 3.354312 2.059989 35 H 4.375183 4.935871 6.942039 2.530218 5.197003 36 H 4.777777 3.898598 5.454471 3.106193 5.180180 37 H 3.805471 4.584558 7.067703 3.846042 5.941345 38 H 5.231098 4.596656 6.384623 0.976351 2.453994 39 H 6.480293 4.487371 4.492150 2.334599 3.854112 40 H 6.918751 2.572204 2.608139 5.835071 5.204726 41 H 8.358693 5.187642 2.592095 4.761303 5.444790 42 H 5.873661 3.460037 6.132832 4.887692 2.128966 43 H 2.451549 6.799480 11.102268 6.189624 6.712688 44 H 8.037855 6.371224 7.086729 4.624113 3.132391 45 H 4.431610 8.669624 12.663313 7.057702 7.992820 46 H 4.903113 7.418930 10.158647 3.976395 6.005611 47 H 6.773650 10.826315 14.527370 8.519949 9.660908 48 H 7.111387 9.874349 12.421806 6.227019 8.113233 6 7 8 9 10 6 N 0.000000 7 N 5.093190 0.000000 8 N 6.947701 2.248898 0.000000 9 N 7.609873 10.680488 12.642781 0.000000 10 C 3.224676 2.979995 4.502937 10.372223 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568206 2.435994 3.608315 10.405316 1.545850 13 C 4.668195 3.413900 4.411663 11.817372 1.534908 14 C 3.027316 5.387646 7.030867 10.102406 2.553246 15 C 1.294894 4.904324 6.495948 8.865637 2.559135 16 C 5.508109 4.296594 4.685458 12.907877 2.568488 17 C 5.502005 3.690970 4.730452 12.220628 2.550360 18 C 1.380567 6.006288 7.749443 6.860023 4.441385 19 C 6.838256 5.214133 5.233339 14.207307 3.858552 20 C 6.834373 4.712670 5.270114 13.576144 3.841790 21 C 6.039701 2.196551 1.321868 12.233144 3.608804 22 C 2.310579 6.499948 7.949286 7.762344 4.818614 23 C 7.385859 5.360442 5.483248 14.486431 4.323990 24 C 2.459529 6.715375 8.589022 5.385711 5.549933 25 C 6.396130 1.319570 1.353749 11.705284 4.131714 26 C 3.743323 7.901460 9.662839 4.826437 6.836971 27 C 2.835625 6.501978 8.556883 4.827242 5.604606 28 C 4.877911 8.754129 10.581041 3.505928 7.933827 29 C 4.218918 7.509745 9.577797 3.506099 6.895671 30 C 5.071038 8.581689 10.544765 2.591169 7.962245 31 C 6.470541 9.713595 11.681151 1.157571 9.283543 32 H 3.325163 4.971259 6.098611 10.933565 2.140047 33 H 2.951498 2.743604 4.155589 9.429131 2.160037 34 H 4.047352 3.307180 3.916463 11.085955 2.190176 35 H 2.800508 5.296367 7.178657 9.321630 2.831436 36 H 4.063916 5.512389 6.991792 11.066426 2.771017 37 H 3.260310 6.391625 7.987816 10.147561 3.500365 38 H 3.788400 1.936379 4.070613 9.705238 1.941835 39 H 5.285139 3.541959 4.966326 11.529382 2.717360 40 H 7.564615 6.049105 5.785953 15.040497 4.718577 41 H 7.581926 5.288359 5.856432 13.996082 4.713669 42 H 6.386342 3.225862 2.150125 12.831812 4.018108 43 H 3.353033 7.361705 8.692834 7.728323 5.838067 44 H 7.104395 2.100426 2.150102 11.873617 4.966248 45 H 4.102470 8.320239 9.925696 5.627656 7.129295 46 H 2.456168 5.747298 7.888846 5.644798 4.820513 47 H 5.842585 9.707868 11.458233 3.488539 8.913241 48 H 4.847534 7.635280 9.765324 3.488565 7.219153 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818644 4.482310 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447528 5.913079 4.281671 2.220235 19 C 4.428746 4.394622 2.447022 4.838494 5.817748 20 C 4.743184 4.798095 2.435651 4.690825 6.173754 21 C 4.908807 2.534344 3.634433 6.131024 5.437109 22 C 3.915862 4.591315 6.199822 4.752884 2.436931 23 C 5.063109 5.076351 2.789100 5.180205 6.522413 24 C 4.944726 5.565165 7.049310 5.337744 3.586703 25 C 5.647763 3.482866 4.230573 6.577860 6.158292 26 C 6.169475 6.707346 8.342672 6.602211 4.727622 27 C 5.224440 5.801261 7.058287 5.391900 4.123074 28 C 7.360378 7.830111 9.444388 7.679136 5.974442 29 C 6.585161 7.066652 8.326624 6.662332 5.506887 30 C 7.541999 7.989955 9.440525 7.708112 6.303167 31 C 8.921024 9.314649 10.743301 9.019294 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150936 2.584235 34 H 2.763593 1.088427 2.829344 4.234781 3.124230 35 H 2.166123 4.184941 3.545960 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781750 3.762087 39 H 3.769772 3.874664 2.128794 3.657342 4.961792 40 H 5.135175 5.076603 3.422168 5.610739 6.452103 41 H 5.629617 5.706792 3.420859 5.400963 7.035451 42 H 5.100023 2.872167 3.948748 6.410296 5.617545 43 H 4.949695 5.471050 7.202029 5.791722 3.495944 44 H 6.495764 4.466434 5.026144 7.293367 6.997884 45 H 6.352794 6.890033 8.610559 6.900592 4.854688 46 H 4.573731 5.193729 6.211180 4.641343 3.716937 47 H 8.298167 8.735689 10.428529 8.649592 6.869482 48 H 7.048110 7.490896 8.572877 6.996101 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828711 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770550 4.311581 6.817360 4.527923 4.993322 22 C 6.655309 7.304540 1.365202 8.002885 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911153 7.809536 1.474491 9.261407 9.175915 25 C 4.891868 4.334083 7.260518 5.559539 5.060140 26 C 9.121514 9.165389 2.508652 10.484639 10.527540 27 C 8.106965 7.588379 2.483274 9.410379 8.960091 28 C 10.315352 10.158980 3.777489 11.672001 11.535154 29 C 9.426472 8.755970 3.761400 10.713382 10.118203 30 C 10.455542 9.979249 4.268880 11.779435 11.353152 31 C 11.804999 11.200671 5.702460 13.114960 12.565613 32 H 2.729750 3.852392 4.308329 3.955248 4.813362 33 H 4.129991 4.489636 3.627300 5.458383 5.741183 34 H 2.885645 4.120913 4.780933 4.156783 5.109397 35 H 4.551913 3.852938 4.097885 5.573268 5.002626 36 H 3.361488 3.016065 5.347729 4.144486 3.856222 37 H 4.532275 4.639145 4.297102 5.493852 5.581738 38 H 4.018290 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711099 4.810495 7.082698 4.396829 5.373127 43 H 7.574989 8.343806 2.209195 8.910944 9.590543 44 H 5.775764 4.881635 7.971019 6.339232 5.513381 45 H 9.244670 9.555659 2.738129 10.608530 10.890631 46 H 7.344146 6.628503 2.670667 8.604211 7.990000 47 H 11.246488 11.188690 4.651205 12.611124 12.563074 48 H 9.763935 8.836343 4.628265 10.997752 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064791 8.843784 0.000000 24 C 7.802302 2.535992 9.801301 0.000000 25 C 2.091251 7.685075 5.607205 7.944942 0.000000 26 C 8.860798 3.022857 11.099306 1.399540 9.080873 27 C 7.936759 3.768112 9.760553 1.398756 7.720617 28 C 9.888772 4.404176 12.203764 2.419884 9.895962 29 C 9.067168 4.948840 10.994790 2.420109 8.659375 30 C 9.985012 5.207662 12.159765 2.794542 9.706832 31 C 11.210599 6.617581 13.435049 4.228140 10.781429 32 H 4.949344 4.215001 4.827114 5.691299 6.038675 33 H 3.193496 3.840121 6.118094 4.646330 3.874323 34 H 2.645576 4.612647 5.095262 6.041774 4.138876 35 H 6.409984 4.863142 5.732627 4.903165 6.530398 36 H 6.161583 5.777404 4.325827 6.400537 6.584981 37 H 7.010154 4.625227 5.933983 5.362620 7.595334 38 H 3.695425 5.686342 5.117752 5.629166 3.157134 39 H 4.696121 7.296696 3.367186 7.442487 4.277549 40 H 5.036513 8.496843 2.160048 9.970512 6.306274 41 H 5.777098 9.441136 2.140363 9.854993 5.525638 42 H 1.080579 6.939703 5.170026 8.183458 3.150172 43 H 7.619121 1.079313 9.814890 2.940430 8.493805 44 H 3.135821 8.508936 6.193693 8.515203 1.080719 45 H 9.031173 2.725892 11.340423 2.160180 9.479239 46 H 7.315776 4.032306 8.856786 2.142823 6.987012 47 H 10.751070 5.063624 13.193136 3.402070 10.820740 48 H 9.376347 5.889390 11.147954 3.402579 8.736788 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520616 8.388543 33 H 5.737206 4.932087 6.831391 6.168543 7.019951 34 H 7.075894 6.483976 8.289688 7.789193 8.607681 35 H 6.228307 4.705097 7.171087 5.890016 7.028785 36 H 7.682931 6.378123 8.743790 7.617273 8.718051 37 H 6.505417 5.571027 7.606664 6.820957 7.747070 38 H 6.959870 5.265332 7.809271 6.338672 7.541529 39 H 8.828310 7.042235 9.714186 8.117315 9.400674 40 H 11.134245 10.228511 12.370565 11.558865 12.568283 41 H 11.231740 9.510604 12.167562 10.591832 11.879296 42 H 9.171237 8.481473 10.279442 9.667286 10.508059 43 H 2.911882 4.308457 4.245222 5.306970 5.283361 44 H 9.651425 8.140438 10.355418 8.957709 10.039799 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339432 3.261687 0.000000 34 H 9.971765 2.607928 1.776995 0.000000 35 H 8.275541 3.056799 4.260236 4.741854 0.000000 36 H 10.002458 2.497681 4.720023 4.531788 1.773557 37 H 9.062134 2.474144 4.856483 4.875070 1.772128 38 H 8.709852 4.038314 2.607910 3.470405 3.481982 39 H 10.552860 4.316414 4.532600 4.583818 3.554040 40 H 13.930722 4.477541 6.132900 4.634447 6.440773 41 H 13.029245 5.793652 6.596469 6.109987 5.567825 42 H 11.779990 4.913406 3.572569 2.544426 6.844850 43 H 6.622367 5.148461 4.681885 5.396944 5.917519 44 H 11.016921 6.969712 4.771449 5.191000 7.127658 45 H 4.579730 6.834841 5.941229 7.096657 6.686503 46 H 4.594105 5.578126 4.441419 5.976069 3.856726 47 H 2.673828 8.949026 7.719936 9.129481 8.186903 48 H 2.673286 8.049721 6.655047 8.309777 6.110537 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816386 0.000000 39 H 3.172093 4.713901 2.411614 0.000000 40 H 4.945655 6.135932 6.050702 4.946158 0.000000 41 H 4.526604 6.290909 4.766489 2.496798 4.293169 42 H 6.431115 7.187116 4.525689 5.368892 4.686322 43 H 6.811406 5.584012 6.681918 8.357020 9.336756 44 H 7.267921 8.342357 3.680389 4.659991 7.120921 45 H 7.986512 6.708135 7.486749 9.330544 11.168736 46 H 5.554998 4.968945 4.350164 6.025464 9.475602 47 H 9.725701 8.515255 8.840238 10.770721 13.271303 48 H 7.866973 7.239347 6.419449 8.091015 11.901726 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485732 7.604729 0.000000 44 H 5.789358 4.165970 9.320109 0.000000 45 H 11.665536 9.218112 2.251072 10.132432 0.000000 46 H 8.494187 7.927701 4.779864 7.380464 4.288990 47 H 13.217119 11.093170 4.694039 11.288026 2.451718 48 H 10.537387 10.067768 6.327531 8.914723 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626626 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721142782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3288 2896. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000746 -0.000003540 -0.000002448 2 9 0.000000503 -0.000002530 -0.000000454 3 9 -0.000000337 0.000001672 0.000000467 4 8 -0.000000317 0.000001718 0.000000719 5 7 0.000000165 -0.000001039 0.000003482 6 7 0.000000051 -0.000000356 -0.000001701 7 7 -0.000000161 0.000000537 0.000004443 8 7 0.000000022 -0.000001160 0.000006198 9 7 -0.000000411 0.000002520 -0.000000865 10 6 -0.000000056 0.000000117 0.000000232 11 6 0.000000126 -0.000000432 -0.000001807 12 6 0.000000242 -0.000001458 0.000001618 13 6 -0.000000108 0.000000531 0.000000328 14 6 -0.000000169 0.000001233 -0.000003143 15 6 0.000000297 -0.000001181 -0.000001968 16 6 0.000000185 -0.000000790 -0.000000063 17 6 -0.000000472 0.000002298 0.000000690 18 6 0.000000350 -0.000001412 -0.000001909 19 6 0.000000068 -0.000000469 -0.000000012 20 6 -0.000000528 0.000002705 0.000000761 21 6 0.000000258 -0.000002019 0.000004615 22 6 0.000000662 -0.000003194 -0.000002370 23 6 -0.000000261 0.000001303 0.000000447 24 6 0.000000146 -0.000000588 -0.000001713 25 6 -0.000000209 0.000000386 0.000005986 26 6 0.000000378 -0.000001578 -0.000002116 27 6 -0.000000186 0.000001248 -0.000001114 28 6 0.000000215 -0.000000769 -0.000001976 29 6 -0.000000297 0.000002036 -0.000000831 30 6 -0.000000136 0.000001023 -0.000001266 31 6 -0.000000526 0.000001801 -0.000000934 32 1 0.000000341 -0.000001493 -0.000002238 33 1 0.000000277 -0.000001634 0.000001632 34 1 0.000000504 -0.000002744 0.000001190 35 1 -0.000000383 0.000002304 -0.000002770 36 1 -0.000000278 0.000001787 -0.000003118 37 1 -0.000000045 0.000000790 -0.000004587 38 1 -0.000000403 0.000001801 0.000002070 39 1 -0.000000681 0.000003370 0.000000961 40 1 0.000000313 -0.000001553 -0.000000268 41 1 -0.000000815 0.000004076 0.000001088 42 1 0.000000535 -0.000003315 0.000004235 43 1 0.000000901 -0.000004328 -0.000002594 44 1 -0.000000450 0.000001457 0.000007060 45 1 0.000000640 -0.000002992 -0.000002591 46 1 -0.000000375 0.000002007 -0.000000800 47 1 0.000000342 -0.000001584 -0.000002191 48 1 -0.000000664 0.000003438 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007060 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000030 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.55D-11 DEPred=-5.28D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.90252765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-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 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.276317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750012 -1.737051 2.564747 2 9 0 -3.544781 -1.107349 1.738461 3 9 0 -7.011334 -1.099640 -1.401430 4 8 0 -0.866038 0.263489 -1.274683 5 7 0 -2.120269 2.042334 0.700329 6 7 0 1.542526 -1.025594 0.240077 7 7 0 -1.828659 2.733630 -0.426330 8 7 0 -3.467615 3.764071 0.718029 9 7 0 8.636034 0.981141 -1.648128 10 6 0 -1.556166 -0.220554 -0.145394 11 6 0 -0.890702 -1.571301 0.260478 12 6 0 -1.423963 0.804112 1.004491 13 6 0 -3.034901 -0.459609 -0.480260 14 6 0 -0.808300 -2.532558 -0.929232 15 6 0 0.475833 -1.395603 0.874119 16 6 0 -3.959173 -0.888787 0.467917 17 6 0 -3.520959 -0.258248 -1.770972 18 6 0 2.648815 -0.981797 1.064802 19 6 0 -5.295035 -1.111719 0.193882 20 6 0 -4.854962 -0.468491 -2.098807 21 6 0 -3.099394 2.671303 1.364253 22 6 0 2.405627 -1.334654 2.360999 23 6 0 -5.718568 -0.891590 -1.105083 24 6 0 3.945441 -0.568351 0.497399 25 6 0 -2.664449 3.753303 -0.371670 26 6 0 5.125032 -0.624118 1.248508 27 6 0 4.006325 -0.107619 -0.821895 28 6 0 6.332211 -0.226246 0.702648 29 6 0 5.208910 0.291884 -1.378920 30 6 0 6.379050 0.234982 -0.616902 31 6 0 7.627761 0.647628 -1.187556 32 1 0 -1.534386 -2.011836 1.025347 33 1 0 -0.367361 1.031252 1.152868 34 1 0 -1.840873 0.414391 1.931301 35 1 0 -0.152132 -2.126616 -1.698662 36 1 0 -1.796700 -2.698740 -1.361651 37 1 0 -0.410322 -3.496110 -0.604010 38 1 0 -1.061903 1.216698 -1.354004 39 1 0 -2.822814 0.065037 -2.532461 40 1 0 -5.975419 -1.444162 0.967235 41 1 0 -5.224014 -0.310156 -3.104708 42 1 0 -3.501653 2.306750 2.298565 43 1 0 3.091898 -1.375250 3.193045 44 1 0 -2.689597 4.510780 -1.142092 45 1 0 5.107755 -0.987397 2.269348 46 1 0 3.094582 -0.065973 -1.404008 47 1 0 7.240197 -0.273888 1.292355 48 1 0 5.246030 0.649038 -2.401562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418656 0.000000 3 F 8.739299 4.677175 0.000000 4 O 4.621147 4.258392 6.295940 0.000000 5 N 5.098854 3.609357 6.181578 2.939057 0.000000 6 N 2.557018 5.304011 8.710256 3.123686 4.800008 7 N 5.965155 4.731227 6.519578 2.783512 1.353620 8 N 7.173639 4.977748 6.380105 4.795121 2.186329 9 N 9.344851 12.814173 15.787041 9.536449 11.060716 10 C 3.868215 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359760 2.392443 3.842351 12 C 3.690268 2.947926 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913771 14 C 3.907564 4.078741 6.383875 2.817898 5.030543 15 C 1.746420 4.122562 7.830926 3.028293 4.311538 16 C 5.224238 1.354168 3.585332 3.732543 3.468005 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231389 9.970691 4.402059 5.658831 19 C 6.523391 2.334337 2.343256 4.864555 4.503741 20 C 7.400926 4.104795 2.352578 4.138417 4.649511 21 C 5.974336 3.823168 6.096908 4.213007 1.339807 22 C 1.715954 5.987201 10.143483 5.145487 5.886052 23 C 7.484984 3.585755 1.342516 4.990995 4.981484 24 C 3.981276 7.611451 11.132778 5.194474 6.606791 25 C 7.101061 5.371553 6.595974 4.028463 2.091107 26 C 4.702330 8.697082 12.431399 6.561041 7.739823 27 C 4.972723 8.035801 11.077400 4.907409 6.668929 28 C 6.075434 9.970167 13.536623 7.480941 8.751622 29 C 6.288947 9.396969 12.299236 6.075908 7.816918 30 C 6.760020 10.287469 13.479580 7.274942 8.788631 31 C 8.189622 11.681919 14.744552 8.502928 10.026635 32 H 2.768344 2.316963 6.059564 3.303624 4.109159 33 H 3.302337 3.874601 7.430176 2.594445 2.073587 34 H 3.426753 2.292637 6.335066 3.354312 2.059988 35 H 4.375189 4.935867 6.942023 2.530222 5.197005 36 H 4.777781 3.898591 5.454458 3.106203 5.180178 37 H 3.805480 4.584559 7.067695 3.846045 5.941345 38 H 5.231087 4.596653 6.384622 0.976351 2.453996 39 H 6.480288 4.487371 4.492150 2.334601 3.854115 40 H 6.918761 2.572204 2.608139 5.835071 5.204717 41 H 8.358692 5.187642 2.592095 4.761304 5.444791 42 H 5.873656 3.460007 6.132806 4.887687 2.128966 43 H 2.451549 6.799492 11.102273 6.189613 6.712689 44 H 8.037845 6.371209 7.086712 4.624114 3.132391 45 H 4.431610 8.669637 12.663314 7.057696 7.992836 46 H 4.903114 7.418943 10.158642 3.976403 6.005653 47 H 6.773650 10.826330 14.527370 8.519947 9.660936 48 H 7.111387 9.874363 12.421800 6.227028 8.113283 6 7 8 9 10 6 N 0.000000 7 N 5.093207 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609872 10.680535 12.642853 0.000000 10 C 3.224681 2.979997 4.502930 10.372233 0.000000 11 C 2.493754 4.459137 5.942729 10.045717 1.559517 12 C 3.568223 2.435994 3.608314 10.405348 1.545851 13 C 4.668197 3.413899 4.411645 11.817377 1.534907 14 C 3.027310 5.387651 7.030858 10.102393 2.553246 15 C 1.294894 4.904327 6.495952 8.865637 2.559134 16 C 5.508114 4.296588 4.685433 12.907886 2.568487 17 C 5.502002 3.690973 4.730436 12.220625 2.550361 18 C 1.380567 6.006301 7.749467 6.860023 4.441388 19 C 6.838259 5.214128 5.233309 14.207313 3.858552 20 C 6.834369 4.712671 5.270093 13.576138 3.841790 21 C 6.039722 2.196551 1.321868 12.233207 3.608797 22 C 2.310579 6.499947 7.949297 7.762344 4.818613 23 C 7.385858 5.360440 5.483221 14.486429 4.323989 24 C 2.459530 6.715399 8.589060 5.385710 5.549939 25 C 6.396149 1.319570 1.353749 11.705347 4.131710 26 C 3.743323 7.901480 9.662878 4.826437 6.836976 27 C 2.835625 6.502016 8.556935 4.827242 5.604616 28 C 4.877911 8.754157 10.581090 3.505928 7.933833 29 C 4.218918 7.509789 9.577858 3.506099 6.895682 30 C 5.071038 8.581728 10.544825 2.591169 7.962254 31 C 6.470541 9.713638 11.681218 1.157571 9.283553 32 H 3.325163 4.971258 6.098600 10.933564 2.140047 33 H 2.951521 2.743601 4.155594 9.429169 2.160037 34 H 4.047367 3.307180 3.916462 11.085986 2.190177 35 H 2.800504 5.296373 7.178651 9.321618 2.831435 36 H 4.063912 5.512394 6.991778 11.066415 2.771019 37 H 3.260298 6.391628 7.987807 10.147537 3.500365 38 H 3.788405 1.936383 4.070612 9.705255 1.941835 39 H 5.285133 3.541966 4.966318 11.529375 2.717360 40 H 7.564619 6.049098 5.785921 15.040505 4.718576 41 H 7.581919 5.288363 5.856414 13.996071 4.713669 42 H 6.386363 3.225862 2.150125 12.831877 4.018099 43 H 3.353033 7.361701 8.692844 7.728323 5.838064 44 H 7.104414 2.100426 2.150102 11.873683 4.966245 45 H 4.102470 8.320250 9.925725 5.627656 7.129297 46 H 2.456169 5.747342 7.888898 5.644797 4.820525 47 H 5.842585 9.707893 11.458281 3.488538 8.913247 48 H 4.847535 7.635333 9.765393 3.488565 7.219166 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075133 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818639 4.482314 17 C 3.573395 3.637197 1.393821 3.638617 4.925895 18 C 3.677313 4.447542 5.913081 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838486 5.817751 20 C 4.743182 4.798097 2.435651 4.690815 6.173751 21 C 4.908801 2.534343 3.634418 6.131015 5.437114 22 C 3.915862 4.591317 6.199823 4.752885 2.436931 23 C 5.063107 5.076351 2.789100 5.180196 6.522414 24 C 4.944726 5.565186 7.049313 5.337737 3.586703 25 C 5.647760 3.482865 4.230562 6.577858 6.158295 26 C 6.169475 6.707364 8.342675 6.602206 4.727622 27 C 5.224440 5.801291 7.058292 5.391889 4.123074 28 C 7.360378 7.830133 9.444392 7.679128 5.974442 29 C 6.585161 7.066684 8.326629 6.662320 5.506887 30 C 7.541999 7.989984 9.440530 7.708101 6.303167 31 C 8.921024 9.314680 10.743306 9.019282 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584242 34 H 2.763593 1.088427 2.829347 4.234780 3.124234 35 H 2.166123 4.184944 3.545952 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226267 2.421531 2.732426 3.781754 3.762084 39 H 3.769770 3.874667 2.128794 3.657336 4.961787 40 H 5.135175 5.076601 3.422168 5.610732 6.452108 41 H 5.629614 5.706794 3.420859 5.400953 7.035447 42 H 5.100014 2.872167 3.948730 6.410282 5.617550 43 H 4.949696 5.471050 7.202030 5.791724 3.495944 44 H 6.495763 4.466434 5.026134 7.293366 6.997887 45 H 6.352794 6.890044 8.610561 6.900590 4.854688 46 H 4.573731 5.193762 6.211185 4.641330 3.716937 47 H 8.298166 8.735709 10.428533 8.649586 6.869482 48 H 7.048109 7.490932 8.572883 6.996086 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828708 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770528 4.311569 6.817383 4.527898 4.993306 22 C 6.655316 7.304537 1.365201 8.002892 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911161 7.809533 1.474491 9.261412 9.175911 25 C 4.891853 4.334075 7.260537 5.559521 5.060129 26 C 9.121521 9.165386 2.508652 10.484645 10.527537 27 C 8.106972 7.588376 2.483274 9.410383 8.960086 28 C 10.315360 10.158976 3.777489 11.672007 11.535150 29 C 9.426480 8.755967 3.761400 10.713387 10.118198 30 C 10.455551 9.979246 4.268880 11.779441 11.353147 31 C 11.805007 11.200668 5.702460 13.114966 12.565607 32 H 2.729754 3.852395 4.308330 3.955253 4.813364 33 H 4.129990 4.489636 3.627319 5.458383 5.741183 34 H 2.885647 4.120918 4.780947 4.156786 5.109402 35 H 4.551905 3.852924 4.097883 5.573256 5.002610 36 H 3.361478 3.016060 5.347726 4.144474 3.856213 37 H 4.532273 4.639140 4.297094 5.493848 5.581731 38 H 4.018287 2.897635 4.945041 5.073153 4.216858 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711072 4.810481 7.082723 4.396799 5.373108 43 H 7.574996 8.343803 2.209195 8.910952 9.590542 44 H 5.775749 4.881627 7.971037 6.339214 5.513370 45 H 9.244677 9.555656 2.738129 10.608536 10.890628 46 H 7.344153 6.628501 2.670668 8.604214 7.989995 47 H 11.246496 11.188686 4.651204 12.611131 12.563069 48 H 9.763943 8.836341 4.628265 10.997756 10.167132 21 22 23 24 25 21 C 0.000000 22 C 6.880875 0.000000 23 C 5.064770 8.843787 0.000000 24 C 7.802338 2.535992 9.801301 0.000000 25 C 2.091251 7.685080 5.607190 7.944974 0.000000 26 C 8.860834 3.022857 11.099307 1.399540 9.080904 27 C 7.936806 3.768112 9.760551 1.398756 7.720664 28 C 9.888816 4.404176 12.203765 2.419884 9.896002 29 C 9.067223 4.948840 10.994789 2.420109 8.659431 30 C 9.985065 5.207662 12.159764 2.794542 9.706884 31 C 11.210658 6.617581 13.435048 4.228139 10.781488 32 H 4.949332 4.215002 4.827118 5.691298 6.038669 33 H 3.193501 3.840124 6.118094 4.646357 3.874324 34 H 2.645576 4.612652 5.095266 6.041794 4.138875 35 H 6.409978 4.863145 5.732612 4.903160 6.530398 36 H 6.161568 5.777405 4.325815 6.400532 6.584976 37 H 7.010146 4.625228 5.933977 5.362606 7.595331 38 H 3.695424 5.686335 5.117751 5.629173 3.157135 39 H 4.696115 7.296690 3.367186 7.442480 4.277547 40 H 5.036487 8.496853 2.160049 9.970520 6.306254 41 H 5.777086 9.441132 2.140363 9.854986 5.525629 42 H 1.080579 6.939717 5.170001 8.183496 3.150172 43 H 7.619131 1.079313 9.814894 2.940430 8.493808 44 H 3.135821 8.508939 6.193677 8.515235 1.080719 45 H 9.031200 2.725892 11.340425 2.160180 9.479260 46 H 7.315824 4.032306 8.856784 2.142824 6.987062 47 H 10.751114 5.063624 13.193137 3.402070 10.820778 48 H 9.376408 5.889390 11.147951 3.402579 8.736853 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143112 8.073154 7.520615 8.388542 33 H 5.737228 4.932125 6.831418 6.168583 7.019986 34 H 7.075913 6.484004 8.289711 7.789223 8.607709 35 H 6.228304 4.705086 7.171081 5.890004 7.028775 36 H 7.682927 6.378114 8.743784 7.617263 8.718042 37 H 6.505406 5.571007 7.606650 6.820934 7.747050 38 H 6.959874 5.265348 7.809279 6.338690 7.541543 39 H 8.828302 7.042229 9.714179 8.117309 9.400667 40 H 11.134254 10.228517 12.370574 11.558872 12.568291 41 H 11.231733 9.510595 12.167553 10.591822 11.879287 42 H 9.171276 8.481520 10.279490 9.667341 10.508114 43 H 2.911882 4.308458 4.245222 5.306970 5.283361 44 H 9.651455 8.140486 10.355458 8.957767 10.039852 45 H 1.083690 3.397491 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339469 3.261685 0.000000 34 H 9.971795 2.607923 1.776995 0.000000 35 H 8.275530 3.056800 4.260244 4.741855 0.000000 36 H 10.002447 2.497680 4.720027 4.531784 1.773557 37 H 9.062112 2.474145 4.856487 4.875068 1.772128 38 H 8.709869 4.038314 2.607908 3.470406 3.481985 39 H 10.552853 4.316416 4.532601 4.583822 3.554027 40 H 13.930730 4.477545 6.132899 4.634449 6.440763 41 H 13.029235 5.793654 6.596469 6.109992 5.567808 42 H 11.780050 4.913391 3.572576 2.544425 6.844841 43 H 6.622367 5.148462 4.681885 5.396947 5.917523 44 H 11.016982 6.969707 4.771450 5.191000 7.127659 45 H 4.579730 6.834841 5.941243 7.096669 6.686504 46 H 4.594104 5.578126 4.441461 5.976098 3.856711 47 H 2.673828 8.949025 7.719960 9.129501 8.186898 48 H 2.673286 8.049720 6.655091 8.309811 6.110522 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816389 0.000000 39 H 3.172092 4.713895 2.411616 0.000000 40 H 4.945642 6.135928 6.050700 4.946158 0.000000 41 H 4.526595 6.290900 4.766489 2.496798 4.293170 42 H 6.431095 7.187103 4.525688 5.368884 4.686289 43 H 6.811407 5.584014 6.681909 8.357013 9.336767 44 H 7.267919 8.342357 3.680390 4.659990 7.120901 45 H 7.986510 6.708129 7.486748 9.330537 11.168746 46 H 5.554988 4.968922 4.350186 6.025458 9.475607 47 H 9.725696 8.515242 8.840244 10.770714 13.271313 48 H 7.866961 7.239321 6.419474 8.091010 11.901732 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485729 7.604744 0.000000 44 H 5.789349 4.165970 9.320109 0.000000 45 H 11.665530 9.218143 2.251072 10.132452 0.000000 46 H 8.494177 7.927748 4.779865 7.380515 4.288990 47 H 13.217111 11.093218 4.694039 11.288064 2.451717 48 H 10.537376 10.067828 6.327531 8.914791 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719790929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2429 767. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000679 -0.000003503 -0.000002493 2 9 0.000000464 -0.000002544 -0.000000526 3 9 -0.000000333 0.000001686 0.000000496 4 8 -0.000000438 0.000001593 0.000000696 5 7 0.000000203 -0.000001150 0.000003384 6 7 0.000000189 -0.000000180 -0.000001631 7 7 -0.000000401 0.000000487 0.000004353 8 7 0.000000141 -0.000000923 0.000006119 9 7 -0.000000487 0.000002543 -0.000000813 10 6 0.000000085 0.000000122 0.000000266 11 6 0.000000115 -0.000000351 -0.000001762 12 6 0.000000247 -0.000001427 0.000001593 13 6 -0.000000072 0.000000559 0.000000206 14 6 -0.000000136 0.000001181 -0.000003170 15 6 0.000000318 -0.000001334 -0.000001941 16 6 0.000000150 -0.000000858 0.000000179 17 6 -0.000000492 0.000002304 0.000000652 18 6 0.000000246 -0.000001388 -0.000002045 19 6 0.000000058 -0.000000460 -0.000000021 20 6 -0.000000571 0.000002702 0.000000803 21 6 0.000000350 -0.000002028 0.000004693 22 6 0.000000731 -0.000003267 -0.000002379 23 6 -0.000000237 0.000001329 0.000000352 24 6 0.000000142 -0.000000596 -0.000001715 25 6 -0.000000189 0.000000351 0.000006077 26 6 0.000000291 -0.000001599 -0.000002123 27 6 -0.000000255 0.000001186 -0.000001008 28 6 0.000000197 -0.000000817 -0.000001788 29 6 -0.000000425 0.000002047 -0.000000908 30 6 -0.000000181 0.000001042 -0.000001259 31 6 -0.000000211 0.000001859 -0.000001092 32 1 0.000000326 -0.000001477 -0.000002247 33 1 0.000000276 -0.000001621 0.000001663 34 1 0.000000503 -0.000002790 0.000001181 35 1 -0.000000374 0.000002318 -0.000002773 36 1 -0.000000281 0.000001788 -0.000003121 37 1 -0.000000048 0.000000792 -0.000004581 38 1 -0.000000402 0.000001827 0.000002118 39 1 -0.000000643 0.000003371 0.000000973 40 1 0.000000303 -0.000001551 -0.000000274 41 1 -0.000000812 0.000004080 0.000001108 42 1 0.000000519 -0.000003322 0.000004304 43 1 0.000000900 -0.000004331 -0.000002599 44 1 -0.000000444 0.000001453 0.000007054 45 1 0.000000643 -0.000002991 -0.000002618 46 1 -0.000000367 0.000002000 -0.000000793 47 1 0.000000372 -0.000001566 -0.000002196 48 1 -0.000000649 0.000003456 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007054 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000055 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.82D-11 DEPred=-6.28D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.40493376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 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-0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.378484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737112 2.564731 2 9 0 -3.544770 -1.107350 1.738472 3 9 0 -7.011360 -1.099618 -1.401377 4 8 0 -0.866049 0.263446 -1.274714 5 7 0 -2.120229 2.042330 0.700293 6 7 0 1.542515 -1.025605 0.240074 7 7 0 -1.828621 2.733605 -0.426379 8 7 0 -3.467519 3.764112 0.718004 9 7 0 8.636004 0.981240 -1.648084 10 6 0 -1.556167 -0.220577 -0.145411 11 6 0 -0.890711 -1.571326 0.260468 12 6 0 -1.423942 0.804099 1.004462 13 6 0 -3.034909 -0.459622 -0.480258 14 6 0 -0.808313 -2.532588 -0.929238 15 6 0 0.475824 -1.395634 0.874110 16 6 0 -3.959173 -0.888789 0.467932 17 6 0 -3.520981 -0.258261 -1.770965 18 6 0 2.648803 -0.981818 1.064800 19 6 0 -5.295041 -1.111709 0.193914 20 6 0 -4.854989 -0.468492 -2.098783 21 6 0 -3.099317 2.671339 1.364232 22 6 0 2.405618 -1.334704 2.360990 23 6 0 -5.718588 -0.891579 -1.105047 24 6 0 3.945426 -0.568349 0.497406 25 6 0 -2.664376 3.753306 -0.371712 26 6 0 5.125019 -0.624131 1.248511 27 6 0 4.006304 -0.107579 -0.821875 28 6 0 6.332194 -0.226234 0.702660 29 6 0 5.208885 0.291948 -1.378891 30 6 0 6.379027 0.235032 -0.616877 31 6 0 7.627735 0.647705 -1.187521 32 1 0 -1.534398 -2.011854 1.025338 33 1 0 -0.367336 1.031223 1.152834 34 1 0 -1.840854 0.414392 1.931277 35 1 0 -0.152139 -2.126654 -1.698667 36 1 0 -1.796713 -2.698763 -1.361661 37 1 0 -0.410345 -3.496142 -0.604011 38 1 0 -1.061900 1.216658 -1.354038 39 1 0 -2.822841 0.065015 -2.532462 40 1 0 -5.975420 -1.444143 0.967276 41 1 0 -5.224052 -0.310157 -3.104680 42 1 0 -3.501568 2.306810 2.298557 43 1 0 3.091890 -1.375311 3.193034 44 1 0 -2.689518 4.510775 -1.142143 45 1 0 5.107746 -0.987440 2.269340 46 1 0 3.094559 -0.065922 -1.403984 47 1 0 7.240181 -0.273887 1.292364 48 1 0 5.246001 0.649133 -2.401522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418641 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621169 4.258394 6.295938 0.000000 5 N 5.098878 3.609380 6.181587 2.939056 0.000000 6 N 2.557018 5.303993 8.710258 3.123686 4.799970 7 N 5.965180 4.731246 6.519585 2.783506 1.353620 8 N 7.173658 4.977798 6.380161 4.795126 2.186330 9 N 9.344851 12.814141 15.787046 9.536438 11.060621 10 C 3.868227 2.879222 5.666505 1.409208 2.480752 11 C 2.833560 3.073076 6.359762 2.392442 3.842352 12 C 3.690290 2.947934 6.374279 2.407944 1.452773 13 C 5.022899 2.366912 4.131611 2.420319 2.913779 14 C 3.907551 4.078747 6.383894 2.817888 5.030544 15 C 1.746420 4.122549 7.830925 3.028302 4.311531 16 C 5.224230 1.354168 3.585332 3.732543 3.468021 17 C 6.263112 3.610771 3.609324 2.750838 3.655399 18 C 2.534896 6.231367 9.970690 4.402067 5.658798 19 C 6.523379 2.334337 2.343256 4.864554 4.503756 20 C 7.400927 4.104795 2.352579 4.138414 4.649513 21 C 5.974355 3.823215 6.096949 4.213012 1.339807 22 C 1.715954 5.987181 10.143478 5.145506 5.886048 23 C 7.484977 3.585755 1.342516 4.990993 4.981493 24 C 3.981275 7.611425 11.132779 5.194476 6.606737 25 C 7.101084 5.371587 6.596009 4.028463 2.091108 26 C 4.702330 8.697057 12.431399 6.561048 7.739778 27 C 4.972722 8.035772 11.077404 4.907397 6.668846 28 C 6.075434 9.970140 13.536625 7.480943 8.751562 29 C 6.288946 9.396939 12.299241 6.075894 7.816824 30 C 6.760020 10.287439 13.479584 7.274935 8.788550 31 C 8.189622 11.681888 14.744557 8.502918 10.026545 32 H 2.768340 2.316956 6.059557 3.303622 4.109169 33 H 3.302360 3.874603 7.430176 2.594452 2.073587 34 H 3.426775 2.292640 6.335056 3.354312 2.059989 35 H 4.375176 4.935874 6.942053 2.530214 5.197001 36 H 4.777771 3.898605 5.454483 3.106184 5.180182 37 H 3.805460 4.584558 7.067710 3.846039 5.941346 38 H 5.231109 4.596659 6.384625 0.976351 2.453991 39 H 6.480298 4.487371 4.492150 2.334597 3.854108 40 H 6.918745 2.572204 2.608139 5.835071 5.204736 41 H 8.358695 5.187642 2.592095 4.761301 5.444790 42 H 5.873672 3.460065 6.132854 4.887695 2.128966 43 H 2.451549 6.799471 11.102265 6.189635 6.712690 44 H 8.037868 6.371242 7.086750 4.624112 3.132392 45 H 4.431611 8.669615 12.663312 7.057709 7.992812 46 H 4.903113 7.418915 10.158648 3.976382 6.005558 47 H 6.773650 10.826303 14.527370 8.519952 9.660884 48 H 7.111386 9.874332 12.421808 6.227006 8.113174 6 7 8 9 10 6 N 0.000000 7 N 5.093170 0.000000 8 N 6.947678 2.248898 0.000000 9 N 7.609873 10.680437 12.642706 0.000000 10 C 3.224670 2.979995 4.502943 10.372211 0.000000 11 C 2.493755 4.459133 5.942741 10.045719 1.559517 12 C 3.568189 2.435994 3.608315 10.405283 1.545850 13 C 4.668193 3.413903 4.411679 11.817365 1.534908 14 C 3.027323 5.387642 7.030876 10.102418 2.553246 15 C 1.294894 4.904320 6.495945 8.865637 2.559135 16 C 5.508104 4.296601 4.685482 12.907867 2.568489 17 C 5.502007 3.690969 4.730466 12.220628 2.550360 18 C 1.380567 6.006273 7.749420 6.860023 4.441382 19 C 6.838253 5.214141 5.233368 14.207301 3.858553 20 C 6.834375 4.712671 5.270133 13.576147 3.841790 21 C 6.039679 2.196550 1.321868 12.233080 3.608810 22 C 2.310579 6.499950 7.949280 7.762344 4.818617 23 C 7.385860 5.360447 5.483274 14.486430 4.323990 24 C 2.459529 6.715348 8.588983 5.385711 5.549927 25 C 6.396108 1.319570 1.353749 11.705216 4.131717 26 C 3.743323 7.901441 9.662806 4.826437 6.836968 27 C 2.835625 6.501931 8.556824 4.827242 5.604593 28 C 4.877911 8.754102 10.580996 3.505928 7.933821 29 C 4.218918 7.509691 9.577728 3.506100 6.895657 30 C 5.071038 8.581646 10.544704 2.591169 7.962234 31 C 6.470541 9.713547 11.681081 1.157571 9.283532 32 H 3.325164 4.971261 6.098623 10.933566 2.140047 33 H 2.951474 2.743606 4.155585 9.429092 2.160037 34 H 4.047338 3.307181 3.916465 11.085924 2.190175 35 H 2.800514 5.296361 7.178661 9.321642 2.831436 36 H 4.063921 5.512386 6.991806 11.066437 2.771016 37 H 3.260321 6.391621 7.987824 10.147584 3.500364 38 H 3.788391 1.936374 4.070612 9.705216 1.941835 39 H 5.285143 3.541953 4.966333 11.529385 2.717359 40 H 7.564611 6.049115 5.785985 15.040489 4.718578 41 H 7.581931 5.288358 5.856448 13.996090 4.713669 42 H 6.386322 3.225862 2.150125 12.831749 4.018115 43 H 3.353033 7.361711 8.692830 7.728322 5.838070 44 H 7.104373 2.100426 2.150102 11.873543 4.966251 45 H 4.102469 8.320233 9.925677 5.627657 7.129295 46 H 2.456168 5.747241 7.888781 5.644798 4.820496 47 H 5.842585 9.707846 11.458192 3.488538 8.913237 48 H 4.847534 7.635214 9.765243 3.488565 7.219136 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075142 0.000000 15 C 1.508258 2.909455 3.877587 2.488722 0.000000 16 C 3.150295 3.095340 1.391946 3.818649 4.482307 17 C 3.573399 3.637193 1.393821 3.638631 4.925900 18 C 3.677313 4.447516 5.913077 4.281674 2.220235 19 C 4.428747 4.394623 2.447022 4.838501 5.817746 20 C 4.743186 4.798094 2.435651 4.690833 6.173756 21 C 4.908813 2.534344 3.634447 6.131033 5.437107 22 C 3.915861 4.591315 6.199822 4.752882 2.436930 23 C 5.063110 5.076350 2.789100 5.180214 6.522413 24 C 4.944727 5.565144 7.049306 5.337751 3.586703 25 C 5.647765 3.482866 4.230584 6.577862 6.158288 26 C 6.169475 6.707332 8.342669 6.602214 4.727621 27 C 5.224441 5.801228 7.058281 5.391914 4.123074 28 C 7.360378 7.830091 9.444384 7.679141 5.974442 29 C 6.585162 7.066616 8.326616 6.662347 5.506887 30 C 7.542000 7.989926 9.440520 7.708123 6.303167 31 C 8.921025 9.314618 10.743294 9.019306 7.718508 32 H 1.092440 2.818196 2.632067 2.149123 2.107983 33 H 2.800624 1.090878 3.464902 4.150931 2.584229 34 H 2.763594 1.088427 2.829340 4.234782 3.124227 35 H 2.166123 4.184938 3.545967 1.089664 2.747346 36 H 2.173305 4.243529 2.706244 1.091576 3.444015 37 H 2.164023 4.701770 4.015484 1.092057 2.717034 38 H 3.226265 2.421529 2.732430 3.781746 3.762088 39 H 3.769774 3.874661 2.128793 3.657347 4.961796 40 H 5.135174 5.076605 3.422168 5.610746 6.452099 41 H 5.629619 5.706790 3.420859 5.400972 7.035454 42 H 5.100031 2.872168 3.948763 6.410309 5.617543 43 H 4.949695 5.471053 7.202030 5.791719 3.495944 44 H 6.495765 4.466435 5.026155 7.293368 6.997880 45 H 6.352793 6.890028 8.610558 6.900590 4.854687 46 H 4.573732 5.193689 6.211172 4.641362 3.716937 47 H 8.298167 8.735673 10.428527 8.649596 6.869481 48 H 7.048111 7.490854 8.572868 6.996119 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635530 6.828714 0.000000 19 C 1.381782 2.781440 7.992495 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770572 4.311591 6.817338 4.527946 4.993335 22 C 6.655305 7.304543 1.365202 8.002880 8.564830 23 C 2.360044 2.382019 8.644629 1.383888 1.382865 24 C 7.911146 7.809538 1.474491 9.261402 9.175918 25 C 4.891886 4.334091 7.260499 5.559559 5.060152 26 C 9.121508 9.165392 2.508652 10.484634 10.527543 27 C 8.106956 7.588379 2.483274 9.410373 8.960094 28 C 10.315344 10.158982 3.777489 11.671996 11.535157 29 C 9.426462 8.755970 3.761399 10.713376 10.118205 30 C 10.455533 9.979249 4.268880 11.779429 11.353155 31 C 11.804989 11.200671 5.702460 13.114954 12.565616 32 H 2.729746 3.852390 4.308329 3.955245 4.813359 33 H 4.129991 4.489637 3.627283 5.458384 5.741183 34 H 2.885643 4.120908 4.780921 4.156780 5.109391 35 H 4.551920 3.852949 4.097887 5.573277 5.002639 36 H 3.361496 3.016070 5.347731 4.144497 3.856230 37 H 4.532278 4.639150 4.297109 5.493857 5.581745 38 H 4.018292 2.897636 4.945037 5.073157 4.216859 39 H 3.347142 1.082491 6.631368 3.863881 2.145306 40 H 2.150119 3.863748 8.637157 1.082366 3.407048 41 H 3.833835 2.163779 8.934067 3.395327 1.083100 42 H 3.711124 4.810506 7.082676 4.396855 5.373141 43 H 7.574984 8.343809 2.209195 8.910938 9.590545 44 H 5.775781 4.881644 7.971000 6.339252 5.513395 45 H 9.244665 9.555663 2.738129 10.608526 10.890634 46 H 7.344136 6.628502 2.670667 8.604205 7.990002 47 H 11.246481 11.188692 4.651205 12.611119 12.563077 48 H 9.763924 8.836342 4.628264 10.997746 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064810 8.843783 0.000000 24 C 7.802267 2.535992 9.801300 0.000000 25 C 2.091251 7.685073 5.607223 7.944907 0.000000 26 C 8.860769 3.022857 11.099305 1.399540 9.080846 27 C 7.936706 3.768111 9.760552 1.398756 7.720561 28 C 9.888732 4.404176 12.203764 2.419884 9.895924 29 C 9.067108 4.948839 10.994789 2.420109 8.659310 30 C 9.984959 5.207662 12.159764 2.794542 9.706776 31 C 11.210539 6.617581 13.435048 4.228140 10.781366 32 H 4.949356 4.215000 4.827111 5.691299 6.038682 33 H 3.193492 3.840121 6.118095 4.646303 3.874322 34 H 2.645578 4.612647 5.095257 6.041755 4.138877 35 H 6.409989 4.863139 5.732639 4.903171 6.530397 36 H 6.161596 5.777402 4.325837 6.400543 6.584985 37 H 7.010163 4.625224 5.933990 5.362633 7.595336 38 H 3.695424 5.686349 5.117754 5.629156 3.157132 39 H 4.696125 7.296703 3.367186 7.442492 4.277551 40 H 5.036539 8.496835 2.160048 9.970505 6.306296 41 H 5.777109 9.441139 2.140363 9.854999 5.525648 42 H 1.080579 6.939695 5.170047 8.183422 3.150172 43 H 7.619117 1.079313 9.814888 2.940429 8.493806 44 H 3.135821 8.508934 6.193712 8.515168 1.080719 45 H 9.031156 2.725892 11.340423 2.160180 9.479226 46 H 7.315718 4.032305 8.856785 2.142823 6.986947 47 H 10.751035 5.063625 13.193135 3.402070 10.820707 48 H 9.376277 5.889390 11.147953 3.402579 8.736709 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143113 8.073155 7.520617 8.388544 33 H 5.737187 4.932046 6.831367 6.168501 7.019916 34 H 7.075881 6.483947 8.289670 7.789161 8.607654 35 H 6.228309 4.705112 7.171091 5.890031 7.028795 36 H 7.682933 6.378135 8.743795 7.617286 8.718061 37 H 6.505424 5.571052 7.606676 6.820983 7.747090 38 H 6.959866 5.265310 7.809262 6.338647 7.541511 39 H 8.828316 7.042238 9.714191 8.117317 9.400678 40 H 11.134238 10.228503 12.370557 11.558857 12.568275 41 H 11.231746 9.510611 12.167568 10.591839 11.879303 42 H 9.171206 8.481422 10.279401 9.667227 10.508006 43 H 2.911882 4.308456 4.245222 5.306969 5.283361 44 H 9.651397 8.140380 10.355377 8.957640 10.039740 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144413 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339395 3.261688 0.000000 34 H 9.971736 2.607933 1.776995 0.000000 35 H 8.275552 3.056799 4.260229 4.741853 0.000000 36 H 10.002469 2.497682 4.720020 4.531790 1.773557 37 H 9.062156 2.474143 4.856479 4.875072 1.772129 38 H 8.709833 4.038313 2.607913 3.470403 3.481978 39 H 10.552863 4.316412 4.532600 4.583812 3.554051 40 H 13.930714 4.477538 6.132900 4.634445 6.440782 41 H 13.029252 5.793649 6.596469 6.109981 5.567840 42 H 11.779930 4.913421 3.572564 2.544427 6.844858 43 H 6.622367 5.148459 4.681888 5.396947 5.917515 44 H 11.016853 6.969718 4.771449 5.191001 7.127655 45 H 4.579730 6.834840 5.941222 7.096652 6.686500 46 H 4.594105 5.578127 4.441370 5.976034 3.856748 47 H 2.673828 8.949026 7.719916 9.129466 8.186905 48 H 2.673286 8.049722 6.654998 8.309740 6.110557 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816383 0.000000 39 H 3.172094 4.713906 2.411613 0.000000 40 H 4.945666 6.135936 6.050705 4.946158 0.000000 41 H 4.526611 6.290916 4.766489 2.496798 4.293169 42 H 6.431134 7.187129 4.525690 5.368898 4.686352 43 H 6.811403 5.584006 6.681927 8.357027 9.336747 44 H 7.267924 8.342358 3.680387 4.659994 7.120944 45 H 7.986510 6.708134 7.486752 9.330551 11.168729 46 H 5.555014 4.968976 4.350133 6.025465 9.475594 47 H 9.725704 8.515264 8.840233 10.770727 13.271296 48 H 7.866990 7.239378 6.419417 8.091016 11.901718 41 42 43 44 45 41 H 0.000000 42 H 6.245834 0.000000 43 H 10.485736 7.604722 0.000000 44 H 5.789369 4.165970 9.320110 0.000000 45 H 11.665542 9.218093 2.251073 10.132419 0.000000 46 H 8.494193 7.927646 4.779863 7.380397 4.288989 47 H 13.217126 11.093133 4.694039 11.287990 2.451718 48 H 10.537394 10.067701 6.327530 8.914638 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745619 0.0626628 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722348044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3406 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2314 1788. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000819 -0.000003650 -0.000002397 2 9 0.000000574 -0.000002524 -0.000000389 3 9 -0.000000307 0.000001675 0.000000466 4 8 -0.000000163 0.000001899 0.000000747 5 7 0.000000078 -0.000000868 0.000003553 6 7 -0.000000050 -0.000000530 -0.000001759 7 7 0.000000050 0.000000457 0.000004379 8 7 -0.000000004 -0.000001415 0.000006493 9 7 -0.000000515 0.000002462 -0.000000825 10 6 -0.000000215 0.000000136 0.000000174 11 6 0.000000118 -0.000000524 -0.000001871 12 6 0.000000226 -0.000001512 0.000001661 13 6 -0.000000164 0.000000495 0.000000440 14 6 -0.000000214 0.000001283 -0.000003143 15 6 0.000000276 -0.000001003 -0.000001964 16 6 0.000000160 -0.000000727 -0.000000330 17 6 -0.000000450 0.000002274 0.000000745 18 6 0.000000423 -0.000001443 -0.000001819 19 6 0.000000138 -0.000000472 0.000000021 20 6 -0.000000487 0.000002718 0.000000744 21 6 0.000000098 -0.000001980 0.000004599 22 6 0.000000622 -0.000003087 -0.000002348 23 6 -0.000000344 0.000001281 0.000000506 24 6 0.000000175 -0.000000583 -0.000001694 25 6 -0.000000186 0.000000368 0.000005867 26 6 0.000000422 -0.000001557 -0.000002086 27 6 -0.000000154 0.000001277 -0.000001247 28 6 0.000000176 -0.000000785 -0.000001901 29 6 -0.000000405 0.000002002 -0.000000850 30 6 -0.000000210 0.000000988 -0.000001240 31 6 -0.000000305 0.000001902 -0.000001019 32 1 0.000000360 -0.000001507 -0.000002221 33 1 0.000000277 -0.000001653 0.000001591 34 1 0.000000502 -0.000002670 0.000001179 35 1 -0.000000398 0.000002286 -0.000002748 36 1 -0.000000260 0.000001792 -0.000003105 37 1 -0.000000050 0.000000787 -0.000004585 38 1 -0.000000398 0.000001765 0.000002013 39 1 -0.000000724 0.000003362 0.000000956 40 1 0.000000315 -0.000001556 -0.000000268 41 1 -0.000000826 0.000004083 0.000001053 42 1 0.000000595 -0.000003263 0.000004124 43 1 0.000000901 -0.000004327 -0.000002592 44 1 -0.000000457 0.000001475 0.000007041 45 1 0.000000645 -0.000002973 -0.000002576 46 1 -0.000000352 0.000001990 -0.000000805 47 1 0.000000353 -0.000001576 -0.000002165 48 1 -0.000000662 0.000003424 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007041 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000069 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 5.78D-11 DEPred=-2.38D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.01589441D-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: 0.35137 0.64863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 0.00000 -0.00000 2.90056 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.101639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737086 2.564736 2 9 0 -3.544774 -1.107352 1.738465 3 9 0 -7.011348 -1.099624 -1.401402 4 8 0 -0.866044 0.263469 -1.274699 5 7 0 -2.120247 2.042331 0.700314 6 7 0 1.542520 -1.025600 0.240073 7 7 0 -1.828642 2.733617 -0.426351 8 7 0 -3.467565 3.764091 0.718025 9 7 0 8.636020 0.981191 -1.648105 10 6 0 -1.556167 -0.220565 -0.145404 11 6 0 -0.890707 -1.571314 0.260469 12 6 0 -1.423951 0.804104 1.004477 13 6 0 -3.034906 -0.459614 -0.480259 14 6 0 -0.808307 -2.532572 -0.929240 15 6 0 0.475829 -1.395621 0.874111 16 6 0 -3.959173 -0.888788 0.467924 17 6 0 -3.520971 -0.258251 -1.770969 18 6 0 2.648808 -0.981809 1.064800 19 6 0 -5.295038 -1.111713 0.193898 20 6 0 -4.854977 -0.468487 -2.098794 21 6 0 -3.099353 2.671319 1.364249 22 6 0 2.405621 -1.334682 2.360993 23 6 0 -5.718579 -0.891582 -1.105064 24 6 0 3.945433 -0.568350 0.497402 25 6 0 -2.664413 3.753305 -0.371685 26 6 0 5.125022 -0.624105 1.248516 27 6 0 4.006318 -0.107618 -0.821892 28 6 0 6.332199 -0.226221 0.702661 29 6 0 5.208901 0.291897 -1.378912 30 6 0 6.379039 0.235007 -0.616889 31 6 0 7.627748 0.647666 -1.187537 32 1 0 -1.534392 -2.011847 1.025338 33 1 0 -0.367347 1.031235 1.152850 34 1 0 -1.840861 0.414388 1.931289 35 1 0 -0.152134 -2.126633 -1.698668 36 1 0 -1.796706 -2.698748 -1.361663 37 1 0 -0.410335 -3.496126 -0.604017 38 1 0 -1.061903 1.216679 -1.354020 39 1 0 -2.822829 0.065030 -2.532462 40 1 0 -5.975419 -1.444153 0.967255 41 1 0 -5.224035 -0.310150 -3.104693 42 1 0 -3.501605 2.306777 2.298568 43 1 0 3.091893 -1.375285 3.193037 44 1 0 -2.689559 4.510778 -1.142110 45 1 0 5.107744 -0.987383 2.269356 46 1 0 3.094577 -0.065982 -1.404009 47 1 0 7.240182 -0.273853 1.292372 48 1 0 5.246022 0.649051 -2.401554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621158 4.258393 6.295939 0.000000 5 N 5.098864 3.609368 6.181582 2.939056 0.000000 6 N 2.557018 5.304001 8.710257 3.123686 4.799988 7 N 5.965167 4.731235 6.519579 2.783508 1.353620 8 N 7.173646 4.977772 6.380133 4.795124 2.186329 9 N 9.344851 12.814157 15.787044 9.536444 11.060668 10 C 3.868220 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842351 12 C 3.690277 2.947930 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913775 14 C 3.907558 4.078745 6.383885 2.817893 5.030543 15 C 1.746420 4.122555 7.830925 3.028298 4.311534 16 C 5.224233 1.354168 3.585332 3.732544 3.468012 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231377 9.970690 4.402063 5.658813 19 C 6.523384 2.334337 2.343256 4.864555 4.503748 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974343 3.823192 6.096929 4.213010 1.339807 22 C 1.715954 5.987189 10.143480 5.145496 5.886047 23 C 7.484979 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611437 11.132779 5.194475 6.606762 25 C 7.101071 5.371569 6.595990 4.028463 2.091107 26 C 4.702330 8.697065 12.431398 6.561042 7.739789 27 C 4.972723 8.035789 11.077404 4.907408 6.668898 28 C 6.075434 9.970150 13.536623 7.480939 8.751582 29 C 6.288947 9.396955 12.299241 6.075905 7.816880 30 C 6.760021 10.287453 13.479583 7.274939 8.788590 31 C 8.189622 11.681903 14.744555 8.502923 10.026589 32 H 2.768342 2.316959 6.059560 3.303623 4.109163 33 H 3.302348 3.874602 7.430176 2.594448 2.073587 34 H 3.426761 2.292639 6.335061 3.354312 2.059989 35 H 4.375182 4.935872 6.942041 2.530219 5.197004 36 H 4.777777 3.898599 5.454472 3.106192 5.180179 37 H 3.805471 4.584558 7.067702 3.846042 5.941345 38 H 5.231099 4.596655 6.384623 0.976351 2.453994 39 H 6.480293 4.487371 4.492150 2.334599 3.854112 40 H 6.918751 2.572204 2.608139 5.835071 5.204726 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873660 3.460037 6.132833 4.887692 2.128966 43 H 2.451549 6.799480 11.102267 6.189624 6.712688 44 H 8.037855 6.371224 7.086728 4.624113 3.132391 45 H 4.431610 8.669620 12.663312 7.057698 7.992804 46 H 4.903114 7.418934 10.158649 3.976402 6.005626 47 H 6.773650 10.826311 14.527369 8.519945 9.660895 48 H 7.111387 9.874352 12.421807 6.227024 8.113245 6 7 8 9 10 6 N 0.000000 7 N 5.093189 0.000000 8 N 6.947700 2.248898 0.000000 9 N 7.609873 10.680488 12.642779 0.000000 10 C 3.224676 2.979995 4.502937 10.372222 0.000000 11 C 2.493755 4.459134 5.942735 10.045718 1.559517 12 C 3.568204 2.435994 3.608315 10.405314 1.545850 13 C 4.668195 3.413899 4.411663 11.817372 1.534908 14 C 3.027317 5.387646 7.030867 10.102406 2.553246 15 C 1.294894 4.904324 6.495948 8.865637 2.559135 16 C 5.508109 4.296593 4.685458 12.907876 2.568488 17 C 5.502005 3.690969 4.730452 12.220628 2.550360 18 C 1.380567 6.006287 7.749441 6.860023 4.441385 19 C 6.838256 5.214132 5.233339 14.207307 3.858552 20 C 6.834373 4.712668 5.270114 13.576144 3.841790 21 C 6.039699 2.196551 1.321868 12.233142 3.608804 22 C 2.310579 6.499948 7.949285 7.762344 4.818614 23 C 7.385859 5.360441 5.483248 14.486431 4.323990 24 C 2.459529 6.715374 8.589019 5.385711 5.549933 25 C 6.396129 1.319570 1.353749 11.705282 4.131713 26 C 3.743324 7.901450 9.662827 4.826437 6.836968 27 C 2.835624 6.501986 8.556892 4.827242 5.604608 28 C 4.877911 8.754121 10.581030 3.505928 7.933824 29 C 4.218917 7.509752 9.577804 3.506099 6.895673 30 C 5.071038 8.581688 10.544763 2.591169 7.962244 31 C 6.470541 9.713594 11.681149 1.157571 9.283543 32 H 3.325164 4.971259 6.098611 10.933565 2.140047 33 H 2.951496 2.743604 4.155589 9.429129 2.160037 34 H 4.047351 3.307180 3.916463 11.085953 2.190176 35 H 2.800508 5.296367 7.178657 9.321629 2.831437 36 H 4.063916 5.512388 6.991792 11.066425 2.771017 37 H 3.260311 6.391624 7.987816 10.147562 3.500365 38 H 3.788399 1.936378 4.070613 9.705237 1.941835 39 H 5.285139 3.541958 4.966326 11.529382 2.717360 40 H 7.564615 6.049104 5.785953 15.040497 4.718577 41 H 7.581926 5.288358 5.856433 13.996083 4.713669 42 H 6.386340 3.225862 2.150125 12.831810 4.018108 43 H 3.353033 7.361706 8.692834 7.728323 5.838067 44 H 7.104394 2.100426 2.150102 11.873616 4.966247 45 H 4.102471 8.320224 9.925676 5.627656 7.129290 46 H 2.456166 5.747317 7.888865 5.644798 4.820519 47 H 5.842586 9.707855 11.458216 3.488538 8.913237 48 H 4.847533 7.635294 9.765339 3.488565 7.219157 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075138 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150296 3.095339 1.391945 3.818645 4.482310 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447527 5.913079 4.281671 2.220235 19 C 4.428747 4.394622 2.447022 4.838495 5.817748 20 C 4.743184 4.798095 2.435651 4.690825 6.173754 21 C 4.908807 2.534344 3.634434 6.131024 5.437109 22 C 3.915862 4.591314 6.199822 4.752884 2.436930 23 C 5.063109 5.076351 2.789100 5.180206 6.522414 24 C 4.944727 5.565163 7.049310 5.337745 3.586703 25 C 5.647762 3.482865 4.230572 6.577860 6.158292 26 C 6.169476 6.707338 8.342670 6.602216 4.727622 27 C 5.224439 5.801266 7.058289 5.391896 4.123073 28 C 7.360379 7.830104 9.444386 7.679140 5.974443 29 C 6.585161 7.066656 8.326625 6.662328 5.506887 30 C 7.541999 7.989953 9.440525 7.708112 6.303167 31 C 8.921024 9.314648 10.743300 9.019294 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150935 2.584235 34 H 2.763593 1.088427 2.829344 4.234781 3.124229 35 H 2.166123 4.184941 3.545962 1.089664 2.747346 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732427 3.781750 3.762087 39 H 3.769772 3.874664 2.128794 3.657342 4.961792 40 H 5.135175 5.076604 3.422168 5.610740 6.452103 41 H 5.629617 5.706792 3.420860 5.400963 7.035451 42 H 5.100023 2.872167 3.948748 6.410297 5.617545 43 H 4.949695 5.471049 7.202029 5.791722 3.495944 44 H 6.495764 4.466434 5.026143 7.293367 6.997884 45 H 6.352796 6.890021 8.610556 6.900601 4.854689 46 H 4.573729 5.193741 6.211185 4.641333 3.716936 47 H 8.298168 8.735679 10.428526 8.649599 6.869482 48 H 7.048108 7.490904 8.572880 6.996094 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828711 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770551 4.311581 6.817358 4.527923 4.993322 22 C 6.655309 7.304540 1.365202 8.002885 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911153 7.809536 1.474491 9.261407 9.175915 25 C 4.891868 4.334082 7.260517 5.559539 5.060139 26 C 9.121512 9.165388 2.508652 10.484637 10.527539 27 C 8.106966 7.588381 2.483274 9.410380 8.960093 28 C 10.315350 10.158978 3.777489 11.672000 11.535153 29 C 9.426473 8.755972 3.761400 10.713383 10.118204 30 C 10.455542 9.979248 4.268880 11.779435 11.353152 31 C 11.804999 11.200671 5.702460 13.114960 12.565613 32 H 2.729750 3.852392 4.308330 3.955248 4.813361 33 H 4.129991 4.489636 3.627298 5.458383 5.741183 34 H 2.885646 4.120913 4.780931 4.156784 5.109397 35 H 4.551915 3.852940 4.097885 5.573269 5.002628 36 H 3.361488 3.016064 5.347729 4.144487 3.856222 37 H 4.532275 4.639145 4.297104 5.493852 5.581738 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631363 3.863881 2.145306 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711100 4.810496 7.082695 4.396830 5.373128 43 H 7.574989 8.343806 2.209195 8.910944 9.590543 44 H 5.775763 4.881634 7.971018 6.339230 5.513380 45 H 9.244667 9.555657 2.738129 10.608527 10.890629 46 H 7.344149 6.628507 2.670667 8.604214 7.990003 47 H 11.246485 11.188687 4.651205 12.611122 12.563072 48 H 9.763937 8.836346 4.628265 10.997755 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064792 8.843784 0.000000 24 C 7.802300 2.535992 9.801301 0.000000 25 C 2.091251 7.685075 5.607205 7.944940 0.000000 26 C 8.860787 3.022857 11.099305 1.399540 9.080862 27 C 7.936766 3.768113 9.760554 1.398756 7.720626 28 C 9.888762 4.404175 12.203763 2.419884 9.895952 29 C 9.067175 4.948840 10.994791 2.420109 8.659384 30 C 9.985010 5.207662 12.159764 2.794542 9.706831 31 C 11.210597 6.617581 13.435049 4.228139 10.781428 32 H 4.949344 4.215001 4.827114 5.691299 6.038675 33 H 3.193496 3.840120 6.118095 4.646327 3.874323 34 H 2.645576 4.612646 5.095262 6.041772 4.138876 35 H 6.409985 4.863142 5.732628 4.903165 6.530398 36 H 6.161583 5.777404 4.325827 6.400537 6.584979 37 H 7.010154 4.625228 5.933983 5.362622 7.595333 38 H 3.695425 5.686342 5.117751 5.629165 3.157133 39 H 4.696122 7.296696 3.367186 7.442487 4.277548 40 H 5.036514 8.496843 2.160048 9.970512 6.306274 41 H 5.777099 9.441136 2.140363 9.854994 5.525637 42 H 1.080579 6.939701 5.170027 8.183455 3.150172 43 H 7.619120 1.079313 9.814890 2.940430 8.493806 44 H 3.135821 8.508936 6.193692 8.515202 1.080719 45 H 9.031155 2.725891 11.340422 2.160180 9.479221 46 H 7.315793 4.032306 8.856788 2.142823 6.987031 47 H 10.751055 5.063624 13.193134 3.402070 10.820725 48 H 9.376360 5.889391 11.147956 3.402579 8.736804 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143112 8.073155 7.520615 8.388543 33 H 5.737196 4.932093 6.831383 6.168548 7.019949 34 H 7.075887 6.483981 8.289682 7.789197 8.607679 35 H 6.228311 4.705091 7.171090 5.890011 7.028784 36 H 7.682935 6.378119 8.743794 7.617269 8.718051 37 H 6.505425 5.571022 7.606672 6.820953 7.747072 38 H 6.959865 5.265338 7.809266 6.338676 7.541528 39 H 8.828308 7.042237 9.714185 8.117316 9.400674 40 H 11.134244 10.228512 12.370564 11.558866 12.568283 41 H 11.231740 9.510606 12.167561 10.591833 11.879297 42 H 9.171226 8.481480 10.279432 9.667292 10.508057 43 H 2.911880 4.308459 4.245222 5.306971 5.283362 44 H 9.651414 8.140448 10.355407 8.957718 10.039798 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339430 3.261687 0.000000 34 H 9.971763 2.607928 1.776995 0.000000 35 H 8.275540 3.056800 4.260236 4.741854 0.000000 36 H 10.002457 2.497682 4.720023 4.531788 1.773557 37 H 9.062136 2.474143 4.856483 4.875069 1.772129 38 H 8.709852 4.038313 2.607911 3.470405 3.481982 39 H 10.552860 4.316414 4.532600 4.583818 3.554041 40 H 13.930722 4.477541 6.132900 4.634448 6.440775 41 H 13.029245 5.793651 6.596469 6.109987 5.567827 42 H 11.779987 4.913406 3.572569 2.544426 6.844851 43 H 6.622368 5.148460 4.681885 5.396944 5.917518 44 H 11.016920 6.969712 4.771450 5.191000 7.127658 45 H 4.579730 6.834843 5.941214 7.096645 6.686511 46 H 4.594105 5.578124 4.441433 5.976079 3.856714 47 H 2.673828 8.949027 7.719924 9.129471 8.186908 48 H 2.673286 8.049720 6.655056 8.309784 6.110529 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983788 4.816386 0.000000 39 H 3.172092 4.713900 2.411613 0.000000 40 H 4.945656 6.135931 6.050702 4.946158 0.000000 41 H 4.526603 6.290908 4.766488 2.496798 4.293169 42 H 6.431116 7.187116 4.525689 5.368893 4.686323 43 H 6.811406 5.584012 6.681918 8.357020 9.336755 44 H 7.267919 8.342357 3.680388 4.659990 7.120920 45 H 7.986520 6.708149 7.486741 9.330542 11.168734 46 H 5.554989 4.968932 4.350177 6.025467 9.475605 47 H 9.725707 8.515266 8.840232 10.770719 13.271301 48 H 7.866966 7.239338 6.419458 8.091018 11.901728 41 42 43 44 45 41 H 0.000000 42 H 6.245823 0.000000 43 H 10.485732 7.604728 0.000000 44 H 5.789357 4.165970 9.320109 0.000000 45 H 11.665535 9.218093 2.251069 10.132414 0.000000 46 H 8.494189 7.927716 4.779866 7.380484 4.288990 47 H 13.217118 11.093155 4.694038 11.288010 2.451717 48 H 10.537389 10.067780 6.327533 8.914740 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745626 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721541665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3488 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2729 1898. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000786 -0.000003599 -0.000002477 2 9 0.000000511 -0.000002525 -0.000000473 3 9 -0.000000396 0.000001668 0.000000449 4 8 -0.000000320 0.000001728 0.000000700 5 7 0.000000101 -0.000001056 0.000003456 6 7 0.000000022 -0.000000396 -0.000001705 7 7 -0.000000219 0.000000544 0.000004495 8 7 0.000000078 -0.000001114 0.000006158 9 7 -0.000000470 0.000002506 -0.000000833 10 6 -0.000000054 0.000000058 0.000000242 11 6 0.000000154 -0.000000422 -0.000001820 12 6 0.000000214 -0.000001492 0.000001577 13 6 -0.000000118 0.000000519 0.000000373 14 6 -0.000000186 0.000001257 -0.000003104 15 6 0.000000254 -0.000001102 -0.000001965 16 6 0.000000250 -0.000000776 -0.000000077 17 6 -0.000000449 0.000002307 0.000000712 18 6 0.000000417 -0.000001405 -0.000001858 19 6 0.000000006 -0.000000468 -0.000000066 20 6 -0.000000542 0.000002709 0.000000738 21 6 0.000000346 -0.000002014 0.000004638 22 6 0.000000645 -0.000003159 -0.000002388 23 6 -0.000000184 0.000001303 0.000000526 24 6 0.000000124 -0.000000605 -0.000001724 25 6 -0.000000232 0.000000406 0.000005958 26 6 0.000000353 -0.000001569 -0.000002126 27 6 -0.000000195 0.000001219 -0.000001062 28 6 0.000000206 -0.000000766 -0.000001978 29 6 -0.000000331 0.000002044 -0.000000862 30 6 -0.000000170 0.000000997 -0.000001209 31 6 -0.000000366 0.000001859 -0.000001015 32 1 0.000000340 -0.000001520 -0.000002237 33 1 0.000000275 -0.000001624 0.000001640 34 1 0.000000494 -0.000002743 0.000001207 35 1 -0.000000383 0.000002298 -0.000002777 36 1 -0.000000287 0.000001780 -0.000003126 37 1 -0.000000034 0.000000780 -0.000004597 38 1 -0.000000393 0.000001810 0.000002052 39 1 -0.000000693 0.000003363 0.000000949 40 1 0.000000323 -0.000001550 -0.000000263 41 1 -0.000000804 0.000004081 0.000001090 42 1 0.000000543 -0.000003316 0.000004256 43 1 0.000000893 -0.000004331 -0.000002592 44 1 -0.000000457 0.000001451 0.000007074 45 1 0.000000643 -0.000003005 -0.000002586 46 1 -0.000000378 0.000002012 -0.000000812 47 1 0.000000344 -0.000001587 -0.000002186 48 1 -0.000000662 0.000003446 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007074 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -5.78D-11 DEPred=-3.10D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.42240010D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 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0.00000 2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.915246D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737081 2.564738 2 9 0 -3.544775 -1.107350 1.738466 3 9 0 -7.011347 -1.099630 -1.401404 4 8 0 -0.866044 0.263471 -1.274698 5 7 0 -2.120251 2.042332 0.700313 6 7 0 1.542521 -1.025599 0.240074 7 7 0 -1.828645 2.733619 -0.426352 8 7 0 -3.467569 3.764091 0.718023 9 7 0 8.636022 0.981186 -1.648106 10 6 0 -1.556167 -0.220564 -0.145403 11 6 0 -0.890706 -1.571312 0.260471 12 6 0 -1.423954 0.804106 1.004477 13 6 0 -3.034905 -0.459615 -0.480259 14 6 0 -0.808306 -2.532570 -0.929238 15 6 0 0.475829 -1.395617 0.874113 16 6 0 -3.959173 -0.888788 0.467924 17 6 0 -3.520970 -0.258254 -1.770969 18 6 0 2.648809 -0.981807 1.064801 19 6 0 -5.295037 -1.111715 0.193897 20 6 0 -4.854976 -0.468491 -2.098795 21 6 0 -3.099356 2.671320 1.364247 22 6 0 2.405622 -1.334677 2.360994 23 6 0 -5.718578 -0.891585 -1.105065 24 6 0 3.945434 -0.568350 0.497402 25 6 0 -2.664417 3.753305 -0.371687 26 6 0 5.125025 -0.624117 1.248512 27 6 0 4.006318 -0.107608 -0.821889 28 6 0 6.332203 -0.226234 0.702657 29 6 0 5.208901 0.291906 -1.378909 30 6 0 6.379040 0.235004 -0.616890 31 6 0 7.627750 0.647662 -1.187538 32 1 0 -1.534391 -2.011845 1.025340 33 1 0 -0.367350 1.031238 1.152851 34 1 0 -1.840864 0.414391 1.931290 35 1 0 -0.152135 -2.126631 -1.698667 36 1 0 -1.796705 -2.698749 -1.361659 37 1 0 -0.410331 -3.496124 -0.604014 38 1 0 -1.061904 1.216681 -1.354020 39 1 0 -2.822828 0.065028 -2.532462 40 1 0 -5.975419 -1.444154 0.967255 41 1 0 -5.224033 -0.310156 -3.104695 42 1 0 -3.501609 2.306779 2.298567 43 1 0 3.091893 -1.375280 3.193039 44 1 0 -2.689564 4.510778 -1.142113 45 1 0 5.107748 -0.987404 2.269349 46 1 0 3.094575 -0.065962 -1.404002 47 1 0 7.240187 -0.273875 1.292365 48 1 0 5.246021 0.649068 -2.401548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739293 4.677175 0.000000 4 O 4.621158 4.258393 6.295939 0.000000 5 N 5.098865 3.609367 6.181583 2.939057 0.000000 6 N 2.557018 5.304002 8.710257 3.123687 4.799991 7 N 5.965167 4.731234 6.519580 2.783509 1.353620 8 N 7.173647 4.977771 6.380134 4.795124 2.186329 9 N 9.344851 12.814158 15.787045 9.536445 11.060674 10 C 3.868220 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690278 2.947929 6.374279 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913775 14 C 3.907558 4.078744 6.383884 2.817893 5.030544 15 C 1.746420 4.122555 7.830925 3.028297 4.311535 16 C 5.224233 1.354168 3.585332 3.732543 3.468012 17 C 6.263109 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231378 9.970690 4.402064 5.658816 19 C 6.523384 2.334337 2.343256 4.864555 4.503748 20 C 7.400926 4.104795 2.352578 4.138416 4.649513 21 C 5.974344 3.823191 6.096931 4.213010 1.339807 22 C 1.715954 5.987190 10.143480 5.145496 5.886049 23 C 7.484980 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611438 11.132779 5.194476 6.606767 25 C 7.101072 5.371568 6.595991 4.028464 2.091107 26 C 4.702330 8.697068 12.431399 6.561045 7.739799 27 C 4.972723 8.035788 11.077404 4.907407 6.668897 28 C 6.075434 9.970153 13.536624 7.480942 8.751592 29 C 6.288947 9.396956 12.299241 6.075905 7.816880 30 C 6.760020 10.287455 13.479584 7.274941 8.788595 31 C 8.189622 11.681904 14.744556 8.502925 10.026595 32 H 2.768342 2.316960 6.059560 3.303623 4.109164 33 H 3.302348 3.874601 7.430176 2.594448 2.073587 34 H 3.426762 2.292638 6.335061 3.354312 2.059989 35 H 4.375183 4.935871 6.942037 2.530218 5.197003 36 H 4.777776 3.898598 5.454470 3.106194 5.180180 37 H 3.805471 4.584559 7.067702 3.846042 5.941346 38 H 5.231099 4.596655 6.384623 0.976351 2.453994 39 H 6.480293 4.487371 4.492150 2.334599 3.854113 40 H 6.918752 2.572204 2.608139 5.835071 5.204725 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873661 3.460037 6.132835 4.887692 2.128966 43 H 2.451549 6.799481 11.102268 6.189624 6.712689 44 H 8.037856 6.371223 7.086728 4.624113 3.132391 45 H 4.431610 8.669624 12.663313 7.057702 7.992818 46 H 4.903114 7.418932 10.158648 3.976398 6.005619 47 H 6.773650 10.826315 14.527370 8.519949 9.660908 48 H 7.111387 9.874351 12.421807 6.227022 8.113241 6 7 8 9 10 6 N 0.000000 7 N 5.093191 0.000000 8 N 6.947703 2.248898 0.000000 9 N 7.609873 10.680494 12.642786 0.000000 10 C 3.224677 2.979995 4.502937 10.372224 0.000000 11 C 2.493755 4.459135 5.942736 10.045718 1.559517 12 C 3.568207 2.435994 3.608315 10.405319 1.545850 13 C 4.668196 3.413899 4.411663 11.817373 1.534907 14 C 3.027316 5.387646 7.030867 10.102404 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508109 4.296593 4.685457 12.907878 2.568488 17 C 5.502005 3.690970 4.730453 12.220628 2.550360 18 C 1.380567 6.006290 7.749445 6.860023 4.441386 19 C 6.838256 5.214132 5.233339 14.207308 3.858552 20 C 6.834372 4.712669 5.270115 13.576144 3.841790 21 C 6.039702 2.196551 1.321868 12.233149 3.608805 22 C 2.310579 6.499950 7.949288 7.762344 4.818615 23 C 7.385859 5.360442 5.483249 14.486431 4.323990 24 C 2.459529 6.715378 8.589025 5.385711 5.549934 25 C 6.396132 1.319570 1.353749 11.705290 4.131714 26 C 3.743323 7.901461 9.662840 4.826437 6.836972 27 C 2.835625 6.501985 8.556890 4.827242 5.604608 28 C 4.877911 8.754132 10.581043 3.505928 7.933827 29 C 4.218917 7.509752 9.577804 3.506099 6.895673 30 C 5.071038 8.581694 10.544770 2.591169 7.962246 31 C 6.470541 9.713600 11.681156 1.157571 9.283545 32 H 3.325163 4.971259 6.098612 10.933565 2.140047 33 H 2.951499 2.743604 4.155589 9.429134 2.160037 34 H 4.047353 3.307180 3.916463 11.085958 2.190176 35 H 2.800509 5.296367 7.178656 9.321630 2.831436 36 H 4.063916 5.512389 6.991793 11.066425 2.771018 37 H 3.260308 6.391624 7.987816 10.147558 3.500365 38 H 3.788401 1.936379 4.070613 9.705241 1.941835 39 H 5.285139 3.541959 4.966328 11.529383 2.717360 40 H 7.564615 6.049104 5.785953 15.040498 4.718577 41 H 7.581926 5.288359 5.856434 13.996083 4.713669 42 H 6.386343 3.225862 2.150125 12.831816 4.018108 43 H 3.353033 7.361707 8.692836 7.728323 5.838067 44 H 7.104397 2.100426 2.150102 11.873624 4.966248 45 H 4.102470 8.320238 9.925694 5.627656 7.129295 46 H 2.456168 5.747308 7.888855 5.644797 4.820516 47 H 5.842585 9.707869 11.458233 3.488538 8.913241 48 H 4.847534 7.635289 9.765334 3.488565 7.219156 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818644 4.482311 17 C 3.573396 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447530 5.913079 4.281671 2.220235 19 C 4.428747 4.394622 2.447022 4.838494 5.817748 20 C 4.743183 4.798095 2.435651 4.690823 6.173753 21 C 4.908807 2.534344 3.634434 6.131025 5.437110 22 C 3.915862 4.591316 6.199822 4.752884 2.436931 23 C 5.063108 5.076351 2.789100 5.180204 6.522413 24 C 4.944726 5.565167 7.049311 5.337743 3.586703 25 C 5.647763 3.482866 4.230572 6.577860 6.158292 26 C 6.169475 6.707346 8.342672 6.602212 4.727622 27 C 5.224440 5.801265 7.058289 5.391898 4.123074 28 C 7.360379 7.830112 9.444388 7.679136 5.974442 29 C 6.585161 7.066656 8.326625 6.662330 5.506887 30 C 7.541999 7.989958 9.440526 7.708111 6.303167 31 C 8.921024 9.314652 10.743302 9.019293 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150936 2.584236 34 H 2.763594 1.088427 2.829344 4.234781 3.124231 35 H 2.166123 4.184941 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164023 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781750 3.762087 39 H 3.769772 3.874665 2.128794 3.657341 4.961792 40 H 5.135175 5.076603 3.422168 5.610739 6.452103 41 H 5.629616 5.706792 3.420859 5.400962 7.035451 42 H 5.100023 2.872167 3.948749 6.410297 5.617546 43 H 4.949695 5.471051 7.202029 5.791722 3.495944 44 H 6.495764 4.466434 5.026143 7.293367 6.997884 45 H 6.352794 6.890032 8.610559 6.900594 4.854688 46 H 4.573731 5.193736 6.211183 4.641340 3.716937 47 H 8.298167 8.735689 10.428529 8.649593 6.869482 48 H 7.048109 7.490901 8.572879 6.996098 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828712 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770551 4.311582 6.817361 4.527923 4.993324 22 C 6.655310 7.304540 1.365201 8.002885 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911154 7.809537 1.474491 9.261408 9.175916 25 C 4.891867 4.334083 7.260520 5.559538 5.060140 26 C 9.121514 9.165389 2.508652 10.484639 10.527540 27 C 8.106966 7.588380 2.483274 9.410380 8.960092 28 C 10.315352 10.158980 3.777489 11.672002 11.535154 29 C 9.426473 8.755971 3.761400 10.713383 10.118204 30 C 10.455543 9.979249 4.268880 11.779436 11.353152 31 C 11.805000 11.200672 5.702460 13.114961 12.565613 32 H 2.729750 3.852392 4.308329 3.955249 4.813361 33 H 4.129990 4.489637 3.627302 5.458383 5.741183 34 H 2.885645 4.120913 4.780934 4.156783 5.109397 35 H 4.551913 3.852936 4.097886 5.573266 5.002624 36 H 3.361487 3.016064 5.347729 4.144485 3.856221 37 H 4.532276 4.639144 4.297101 5.493853 5.581737 38 H 4.018289 2.897635 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711100 4.810498 7.082699 4.396830 5.373129 43 H 7.574989 8.343806 2.209195 8.910944 9.590543 44 H 5.775763 4.881635 7.971022 6.339230 5.513381 45 H 9.244670 9.555659 2.738129 10.608530 10.890631 46 H 7.344148 6.628505 2.670668 8.604212 7.990001 47 H 11.246488 11.188690 4.651204 12.611125 12.563073 48 H 9.763936 8.836345 4.628265 10.997754 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064792 8.843784 0.000000 24 C 7.802305 2.535992 9.801301 0.000000 25 C 2.091251 7.685077 5.607205 7.944945 0.000000 26 C 8.860798 3.022857 11.099306 1.399540 9.080874 27 C 7.936765 3.768112 9.760554 1.398756 7.720624 28 C 9.888773 4.404176 12.203764 2.419884 9.895965 29 C 9.067174 4.948840 10.994791 2.420109 8.659383 30 C 9.985016 5.207662 12.159765 2.794542 9.706837 31 C 11.210603 6.617581 13.435050 4.228139 10.781435 32 H 4.949345 4.215001 4.827114 5.691299 6.038675 33 H 3.193496 3.840122 6.118094 4.646332 3.874323 34 H 2.645576 4.612648 5.095262 6.041776 4.138876 35 H 6.409984 4.863143 5.732625 4.903165 6.530397 36 H 6.161583 5.777404 4.325825 6.400537 6.584981 37 H 7.010155 4.625226 5.933983 5.362618 7.595334 38 H 3.695425 5.686343 5.117751 5.629168 3.157134 39 H 4.696123 7.296696 3.367186 7.442487 4.277550 40 H 5.036514 8.496843 2.160048 9.970512 6.306273 41 H 5.777101 9.441135 2.140363 9.854993 5.525639 42 H 1.080579 6.939703 5.170028 8.183460 3.150172 43 H 7.619122 1.079313 9.814890 2.940430 8.493807 44 H 3.135821 8.508938 6.193693 8.515207 1.080719 45 H 9.031170 2.725892 11.340423 2.160180 9.479238 46 H 7.315785 4.032306 8.856787 2.142823 6.987022 47 H 10.751070 5.063624 13.193136 3.402070 10.820741 48 H 9.376355 5.889390 11.147955 3.402579 8.736799 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143112 8.073155 7.520616 8.388543 33 H 5.737206 4.932093 6.831392 6.168549 7.019954 34 H 7.075895 6.483980 8.289689 7.789197 8.607684 35 H 6.228309 4.705096 7.171088 5.890014 7.028785 36 H 7.682932 6.378122 8.743791 7.617272 8.718051 37 H 6.505417 5.571023 7.606664 6.820953 7.747067 38 H 6.959871 5.265337 7.809272 6.338676 7.541531 39 H 8.828310 7.042236 9.714186 8.117316 9.400675 40 H 11.134245 10.228512 12.370565 11.558866 12.568283 41 H 11.231740 9.510605 12.167562 10.591833 11.879297 42 H 9.171237 8.481478 10.279442 9.667291 10.508062 43 H 2.911881 4.308458 4.245222 5.306970 5.283361 44 H 9.651427 8.140446 10.355420 8.957717 10.039805 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339435 3.261687 0.000000 34 H 9.971768 2.607928 1.776995 0.000000 35 H 8.275540 3.056799 4.260237 4.741854 0.000000 36 H 10.002457 2.497681 4.720024 4.531788 1.773557 37 H 9.062131 2.474144 4.856483 4.875070 1.772128 38 H 8.709855 4.038314 2.607911 3.470405 3.481981 39 H 10.552860 4.316414 4.532601 4.583818 3.554038 40 H 13.930723 4.477541 6.132899 4.634447 6.440773 41 H 13.029246 5.793651 6.596469 6.109987 5.567823 42 H 11.779993 4.913407 3.572569 2.544426 6.844851 43 H 6.622368 5.148460 4.681886 5.396946 5.917520 44 H 11.016928 6.969712 4.771450 5.191000 7.127658 45 H 4.579730 6.834841 5.941228 7.096656 6.686506 46 H 4.594104 5.578126 4.441427 5.976074 3.856722 47 H 2.673828 8.949026 7.719936 9.129481 8.186904 48 H 2.673286 8.049721 6.655053 8.309782 6.110534 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816386 0.000000 39 H 3.172092 4.713899 2.411614 0.000000 40 H 4.945654 6.135932 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766488 2.496798 4.293170 42 H 6.431116 7.187117 4.525690 5.368895 4.686323 43 H 6.811406 5.584011 6.681919 8.357020 9.336756 44 H 7.267921 8.342357 3.680389 4.659992 7.120919 45 H 7.986514 6.708137 7.486748 9.330544 11.168736 46 H 5.554996 4.968939 4.350171 6.025466 9.475603 47 H 9.725702 8.515255 8.840239 10.770721 13.271303 48 H 7.866971 7.239341 6.419455 8.091017 11.901727 41 42 43 44 45 41 H 0.000000 42 H 6.245825 0.000000 43 H 10.485732 7.604730 0.000000 44 H 5.789358 4.165970 9.320111 0.000000 45 H 11.665536 9.218109 2.251071 10.132431 0.000000 46 H 8.494188 7.927708 4.779865 7.380474 4.288990 47 H 13.217119 11.093169 4.694038 11.288027 2.451717 48 H 10.537388 10.067776 6.327531 8.914734 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745626 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719949275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2729 1898. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000714 -0.000003493 -0.000002448 2 9 0.000000500 -0.000002544 -0.000000477 3 9 -0.000000307 0.000001689 0.000000491 4 8 -0.000000322 0.000001688 0.000000712 5 7 0.000000233 -0.000001075 0.000003451 6 7 0.000000122 -0.000000241 -0.000001695 7 7 -0.000000227 0.000000470 0.000004358 8 7 0.000000095 -0.000001103 0.000006179 9 7 -0.000000522 0.000002506 -0.000000808 10 6 -0.000000048 0.000000150 0.000000230 11 6 0.000000127 -0.000000417 -0.000001788 12 6 0.000000237 -0.000001416 0.000001636 13 6 -0.000000091 0.000000535 0.000000274 14 6 -0.000000158 0.000001210 -0.000003175 15 6 0.000000283 -0.000001329 -0.000001936 16 6 0.000000126 -0.000000820 0.000000021 17 6 -0.000000490 0.000002291 0.000000665 18 6 0.000000350 -0.000001397 -0.000001926 19 6 0.000000113 -0.000000466 0.000000014 20 6 -0.000000552 0.000002709 0.000000790 21 6 0.000000208 -0.000002018 0.000004631 22 6 0.000000695 -0.000003238 -0.000002409 23 6 -0.000000291 0.000001313 0.000000375 24 6 0.000000140 -0.000000580 -0.000001706 25 6 -0.000000216 0.000000387 0.000006075 26 6 0.000000313 -0.000001554 -0.000002104 27 6 -0.000000221 0.000001183 -0.000001100 28 6 0.000000175 -0.000000788 -0.000001734 29 6 -0.000000470 0.000001979 -0.000000931 30 6 -0.000000221 0.000001016 -0.000001249 31 6 -0.000000143 0.000001902 -0.000001110 32 1 0.000000337 -0.000001469 -0.000002239 33 1 0.000000287 -0.000001645 0.000001631 34 1 0.000000508 -0.000002750 0.000001177 35 1 -0.000000379 0.000002307 -0.000002765 36 1 -0.000000272 0.000001796 -0.000003113 37 1 -0.000000056 0.000000793 -0.000004578 38 1 -0.000000411 0.000001808 0.000002092 39 1 -0.000000663 0.000003377 0.000000968 40 1 0.000000305 -0.000001554 -0.000000273 41 1 -0.000000820 0.000004084 0.000001088 42 1 0.000000529 -0.000003314 0.000004254 43 1 0.000000898 -0.000004332 -0.000002605 44 1 -0.000000439 0.000001449 0.000007053 45 1 0.000000639 -0.000002935 -0.000002594 46 1 -0.000000342 0.000001953 -0.000000810 47 1 0.000000368 -0.000001523 -0.000002171 48 1 -0.000000640 0.000003404 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007053 RMS 0.000001919 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 0.000000071 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 Trust test= 0.00D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.48157745D-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: 0.06107 0.93893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 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-3.13982 D115 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 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 0.000006 0.000004 NO Predicted change in Energy=-1.332285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737079 2.564737 2 9 0 -3.544775 -1.107352 1.738464 3 9 0 -7.011346 -1.099629 -1.401407 4 8 0 -0.866043 0.263474 -1.274697 5 7 0 -2.120252 2.042332 0.700317 6 7 0 1.542521 -1.025599 0.240074 7 7 0 -1.828647 2.733620 -0.426347 8 7 0 -3.467573 3.764089 0.718028 9 7 0 8.636023 0.981181 -1.648108 10 6 0 -1.556167 -0.220563 -0.145402 11 6 0 -0.890706 -1.571311 0.260470 12 6 0 -1.423954 0.804106 1.004479 13 6 0 -3.034905 -0.459614 -0.480260 14 6 0 -0.808305 -2.532568 -0.929240 15 6 0 0.475830 -1.395617 0.874112 16 6 0 -3.959173 -0.888788 0.467923 17 6 0 -3.520970 -0.258251 -1.770969 18 6 0 2.648810 -0.981806 1.064800 19 6 0 -5.295037 -1.111715 0.193895 20 6 0 -4.854975 -0.468489 -2.098797 21 6 0 -3.099359 2.671317 1.364251 22 6 0 2.405622 -1.334677 2.360994 23 6 0 -5.718577 -0.891584 -1.105067 24 6 0 3.945435 -0.568350 0.497401 25 6 0 -2.664420 3.753305 -0.371681 26 6 0 5.125024 -0.624107 1.248515 27 6 0 4.006320 -0.107620 -0.821893 28 6 0 6.332202 -0.226225 0.702660 29 6 0 5.208904 0.291892 -1.378914 30 6 0 6.379041 0.235002 -0.616891 31 6 0 7.627751 0.647658 -1.187540 32 1 0 -1.534391 -2.011845 1.025339 33 1 0 -0.367351 1.031238 1.152854 34 1 0 -1.840864 0.414389 1.931291 35 1 0 -0.152134 -2.126629 -1.698668 36 1 0 -1.796705 -2.698746 -1.361661 37 1 0 -0.410331 -3.496122 -0.604017 38 1 0 -1.061904 1.216683 -1.354018 39 1 0 -2.822827 0.065031 -2.532462 40 1 0 -5.975419 -1.444156 0.967252 41 1 0 -5.224032 -0.310152 -3.104696 42 1 0 -3.501612 2.306774 2.298570 43 1 0 3.091893 -1.375279 3.193039 44 1 0 -2.689567 4.510779 -1.142106 45 1 0 5.107746 -0.987383 2.269356 46 1 0 3.094579 -0.065982 -1.404009 47 1 0 7.240185 -0.273857 1.292370 48 1 0 5.246025 0.649046 -2.401556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621156 4.258393 6.295939 0.000000 5 N 5.098863 3.609366 6.181582 2.939057 0.000000 6 N 2.557018 5.304003 8.710257 3.123687 4.799993 7 N 5.965165 4.731233 6.519579 2.783509 1.353620 8 N 7.173645 4.977769 6.380132 4.795124 2.186329 9 N 9.344851 12.814160 15.787045 9.536446 11.060678 10 C 3.868219 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690276 2.947929 6.374280 2.407943 1.452773 13 C 5.022897 2.366911 4.131611 2.420320 2.913774 14 C 3.907559 4.078744 6.383883 2.817894 5.030544 15 C 1.746420 4.122556 7.830925 3.028297 4.311535 16 C 5.224233 1.354168 3.585332 3.732543 3.468011 17 C 6.263109 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231379 9.970690 4.402063 5.658817 19 C 6.523384 2.334337 2.343256 4.864555 4.503747 20 C 7.400926 4.104795 2.352578 4.138416 4.649512 21 C 5.974342 3.823189 6.096929 4.213010 1.339807 22 C 1.715954 5.987191 10.143480 5.145495 5.886049 23 C 7.484980 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611439 11.132779 5.194476 6.606769 25 C 7.101070 5.371566 6.595989 4.028464 2.091107 26 C 4.702330 8.697068 12.431399 6.561043 7.739796 27 C 4.972723 8.035791 11.077404 4.907409 6.668906 28 C 6.075434 9.970153 13.536624 7.480940 8.751590 29 C 6.288947 9.396958 12.299241 6.075907 7.816889 30 C 6.760021 10.287456 13.479583 7.274941 8.788599 31 C 8.189622 11.681906 14.744555 8.502925 10.026599 32 H 2.768343 2.316960 6.059560 3.303623 4.109163 33 H 3.302346 3.874601 7.430176 2.594447 2.073587 34 H 3.426760 2.292638 6.335062 3.354312 2.059989 35 H 4.375184 4.935871 6.942037 2.530219 5.197004 36 H 4.777777 3.898598 5.454469 3.106194 5.180179 37 H 3.805472 4.584559 7.067701 3.846043 5.941345 38 H 5.231097 4.596655 6.384623 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334600 3.854113 40 H 6.918752 2.572204 2.608139 5.835071 5.204725 41 H 8.358693 5.187642 2.592095 4.761303 5.444791 42 H 5.873659 3.460034 6.132833 4.887692 2.128966 43 H 2.451548 6.799481 11.102268 6.189623 6.712688 44 H 8.037854 6.371221 7.086726 4.624113 3.132391 45 H 4.431610 8.669623 12.663312 7.057698 7.992810 46 H 4.903114 7.418936 10.158649 3.976404 6.005634 47 H 6.773650 10.826314 14.527369 8.519946 9.660902 48 H 7.111387 9.874354 12.421807 6.227026 8.113255 6 7 8 9 10 6 N 0.000000 7 N 5.093193 0.000000 8 N 6.947704 2.248898 0.000000 9 N 7.609873 10.680499 12.642793 0.000000 10 C 3.224677 2.979995 4.502936 10.372225 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568209 2.435994 3.608315 10.405322 1.545850 13 C 4.668196 3.413899 4.411662 11.817374 1.534907 14 C 3.027315 5.387646 7.030867 10.102403 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508110 4.296592 4.685455 12.907879 2.568488 17 C 5.502005 3.690970 4.730452 12.220628 2.550360 18 C 1.380567 6.006291 7.749446 6.860023 4.441386 19 C 6.838257 5.214131 5.233336 14.207309 3.858552 20 C 6.834372 4.712669 5.270114 13.576144 3.841790 21 C 6.039704 2.196551 1.321868 12.233155 3.608804 22 C 2.310579 6.499949 7.949287 7.762344 4.818614 23 C 7.385859 5.360441 5.483246 14.486431 4.323990 24 C 2.459529 6.715380 8.589027 5.385711 5.549934 25 C 6.396134 1.319570 1.353749 11.705296 4.131713 26 C 3.743324 7.901457 9.662836 4.826437 6.836970 27 C 2.835624 6.501995 8.556902 4.827242 5.604611 28 C 4.877911 8.754129 10.581041 3.505928 7.933826 29 C 4.218917 7.509762 9.577816 3.506099 6.895675 30 C 5.071038 8.581698 10.544775 2.591169 7.962247 31 C 6.470541 9.713605 11.681163 1.157571 9.283546 32 H 3.325163 4.971259 6.098610 10.933565 2.140047 33 H 2.951501 2.743604 4.155590 9.429137 2.160037 34 H 4.047354 3.307180 3.916463 11.085960 2.190176 35 H 2.800508 5.296367 7.178656 9.321628 2.831436 36 H 4.063916 5.512389 6.991791 11.066423 2.771017 37 H 3.260308 6.391625 7.987815 10.147556 3.500365 38 H 3.788402 1.936379 4.070613 9.705243 1.941835 39 H 5.285139 3.541959 4.966327 11.529382 2.717360 40 H 7.564615 6.049103 5.785950 15.040499 4.718577 41 H 7.581925 5.288359 5.856433 13.996082 4.713669 42 H 6.386345 3.225862 2.150125 12.831822 4.018108 43 H 3.353033 7.361706 8.692835 7.728323 5.838067 44 H 7.104398 2.100426 2.150102 11.873631 4.966247 45 H 4.102471 8.320229 9.925684 5.627656 7.129292 46 H 2.456167 5.747325 7.888874 5.644797 4.820521 47 H 5.842586 9.707863 11.458227 3.488538 8.913239 48 H 4.847534 7.635305 9.765352 3.488565 7.219160 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818644 4.482311 17 C 3.573396 3.637196 1.393821 3.638623 4.925897 18 C 3.677313 4.447530 5.913079 4.281671 2.220235 19 C 4.428747 4.394622 2.447022 4.838493 5.817748 20 C 4.743183 4.798096 2.435651 4.690823 6.173753 21 C 4.908807 2.534344 3.634433 6.131024 5.437110 22 C 3.915862 4.591315 6.199822 4.752884 2.436930 23 C 5.063108 5.076351 2.789100 5.180204 6.522413 24 C 4.944726 5.565168 7.049311 5.337743 3.586703 25 C 5.647762 3.482866 4.230571 6.577860 6.158293 26 C 6.169476 6.707343 8.342671 6.602215 4.727622 27 C 5.224439 5.801272 7.058291 5.391894 4.123074 28 C 7.360379 7.830110 9.444387 7.679138 5.974443 29 C 6.585161 7.066663 8.326627 6.662326 5.506887 30 C 7.541999 7.989960 9.440527 7.708110 6.303167 31 C 8.921024 9.314655 10.743302 9.019291 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829345 4.234781 3.124231 35 H 2.166123 4.184942 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781750 3.762087 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135175 5.076603 3.422168 5.610738 6.452104 41 H 5.629616 5.706793 3.420859 5.400961 7.035451 42 H 5.100023 2.872167 3.948748 6.410296 5.617546 43 H 4.949695 5.471050 7.202029 5.791722 3.495944 44 H 6.495764 4.466434 5.026142 7.293367 6.997884 45 H 6.352796 6.890025 8.610557 6.900599 4.854689 46 H 4.573729 5.193748 6.211186 4.641332 3.716936 47 H 8.298168 8.735685 10.428528 8.649597 6.869482 48 H 7.048109 7.490911 8.572882 6.996092 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770549 4.311581 6.817362 4.527921 4.993322 22 C 6.655310 7.304540 1.365201 8.002886 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809536 1.474491 9.261408 9.175915 25 C 4.891866 4.334082 7.260521 5.559536 5.060139 26 C 9.121513 9.165388 2.508652 10.484639 10.527539 27 C 8.106968 7.588381 2.483274 9.410382 8.960093 28 C 10.315352 10.158979 3.777489 11.672001 11.535153 29 C 9.426475 8.755972 3.761400 10.713385 10.118204 30 C 10.455544 9.979249 4.268880 11.779437 11.353152 31 C 11.805001 11.200671 5.702460 13.114962 12.565613 32 H 2.729750 3.852392 4.308329 3.955249 4.813362 33 H 4.129990 4.489637 3.627303 5.458383 5.741183 34 H 2.885646 4.120914 4.780935 4.156784 5.109398 35 H 4.551913 3.852936 4.097885 5.573266 5.002623 36 H 3.361487 3.016064 5.347728 4.144484 3.856220 37 H 4.532275 4.639144 4.297101 5.493852 5.581737 38 H 4.018289 2.897634 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711098 4.810496 7.082700 4.396828 5.373128 43 H 7.574990 8.343805 2.209195 8.910945 9.590542 44 H 5.775761 4.881634 7.971022 6.339228 5.513380 45 H 9.244668 9.555657 2.738129 10.608529 10.890629 46 H 7.344151 6.628507 2.670667 8.604215 7.990003 47 H 11.246487 11.188688 4.651205 12.611124 12.563072 48 H 9.763939 8.836347 4.628265 10.997756 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064791 8.843785 0.000000 24 C 7.802307 2.535992 9.801302 0.000000 25 C 2.091251 7.685076 5.607203 7.944948 0.000000 26 C 8.860795 3.022857 11.099305 1.399540 9.080870 27 C 7.936775 3.768113 9.760554 1.398756 7.720636 28 C 9.888771 4.404176 12.203764 2.419884 9.895962 29 C 9.067185 4.948840 10.994792 2.420110 8.659395 30 C 9.985021 5.207662 12.159765 2.794542 9.706842 31 C 11.210608 6.617581 13.435050 4.228139 10.781441 32 H 4.949343 4.215001 4.827114 5.691299 6.038674 33 H 3.193496 3.840122 6.118095 4.646334 3.874323 34 H 2.645576 4.612648 5.095262 6.041777 4.138875 35 H 6.409984 4.863143 5.732625 4.903164 6.530398 36 H 6.161582 5.777404 4.325825 6.400536 6.584980 37 H 7.010154 4.625227 5.933982 5.362617 7.595333 38 H 3.695425 5.686342 5.117751 5.629168 3.157134 39 H 4.696123 7.296696 3.367186 7.442486 4.277550 40 H 5.036511 8.496844 2.160048 9.970513 6.306271 41 H 5.777100 9.441135 2.140363 9.854993 5.525637 42 H 1.080579 6.939703 5.170027 8.183462 3.150172 43 H 7.619122 1.079313 9.814890 2.940430 8.493807 44 H 3.135821 8.508937 6.193691 8.515210 1.080719 45 H 9.031161 2.725891 11.340422 2.160180 9.479228 46 H 7.315801 4.032306 8.856789 2.142823 6.987040 47 H 10.751065 5.063624 13.193135 3.402070 10.820735 48 H 9.376371 5.889391 11.147956 3.402579 8.736817 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143111 8.073155 7.520615 8.388543 33 H 5.737203 4.932101 6.831390 6.168557 7.019957 34 H 7.075892 6.483987 8.289688 7.789203 8.607686 35 H 6.228311 4.705090 7.171089 5.890009 7.028783 36 H 7.682934 6.378118 8.743792 7.617268 8.718049 37 H 6.505421 5.571017 7.606667 6.820947 7.747066 38 H 6.959868 5.265343 7.809270 6.338682 7.541533 39 H 8.828308 7.042237 9.714185 8.117317 9.400674 40 H 11.134245 10.228514 12.370565 11.558868 12.568284 41 H 11.231739 9.510605 12.167560 10.591833 11.879296 42 H 9.171233 8.481488 10.279441 9.667301 10.508067 43 H 2.911881 4.308459 4.245222 5.306971 5.283362 44 H 9.651422 8.140458 10.355418 8.957730 10.039810 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339439 3.261687 0.000000 34 H 9.971770 2.607927 1.776995 0.000000 35 H 8.275539 3.056800 4.260237 4.741854 0.000000 36 H 10.002456 2.497681 4.720024 4.531787 1.773557 37 H 9.062129 2.474144 4.856484 4.875070 1.772128 38 H 8.709857 4.038314 2.607911 3.470405 3.481982 39 H 10.552860 4.316414 4.532601 4.583819 3.554038 40 H 13.930724 4.477542 6.132899 4.634448 6.440772 41 H 13.029245 5.793651 6.596469 6.109988 5.567822 42 H 11.779998 4.913405 3.572569 2.544425 6.844850 43 H 6.622368 5.148460 4.681885 5.396945 5.917520 44 H 11.016934 6.969711 4.771450 5.191000 7.127658 45 H 4.579730 6.834843 5.941220 7.096649 6.686511 46 H 4.594104 5.578125 4.441441 5.976084 3.856713 47 H 2.673828 8.949027 7.719931 9.129477 8.186907 48 H 2.673286 8.049720 6.655065 8.309791 6.110527 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172092 4.713899 2.411614 0.000000 40 H 4.945653 6.135931 6.050701 4.946158 0.000000 41 H 4.526601 6.290907 4.766488 2.496798 4.293169 42 H 6.431115 7.187116 4.525690 5.368894 4.686321 43 H 6.811406 5.584012 6.681918 8.357019 9.336757 44 H 7.267920 8.342357 3.680389 4.659992 7.120917 45 H 7.986519 6.708145 7.486743 9.330542 11.168736 46 H 5.554988 4.968928 4.350182 6.025467 9.475606 47 H 9.725705 8.515261 8.840235 10.770719 13.271303 48 H 7.866965 7.239332 6.419464 8.091018 11.901730 41 42 43 44 45 41 H 0.000000 42 H 6.245823 0.000000 43 H 10.485732 7.604729 0.000000 44 H 5.789357 4.165970 9.320110 0.000000 45 H 11.665535 9.218100 2.251069 10.132421 0.000000 46 H 8.494188 7.927724 4.779866 7.380494 4.288990 47 H 13.217118 11.093165 4.694038 11.288020 2.451717 48 H 10.537388 10.067791 6.327533 8.914753 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719991981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3432 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3550 3008. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000743 -0.000003504 -0.000002445 2 9 0.000000509 -0.000002546 -0.000000409 3 9 -0.000000343 0.000001676 0.000000474 4 8 -0.000000342 0.000001690 0.000000714 5 7 0.000000001 -0.000001010 0.000003618 6 7 0.000000086 -0.000000294 -0.000001734 7 7 -0.000000111 0.000000483 0.000004306 8 7 0.000000048 -0.000001252 0.000006337 9 7 -0.000000460 0.000002514 -0.000000838 10 6 -0.000000046 0.000000125 0.000000227 11 6 0.000000092 -0.000000408 -0.000001820 12 6 0.000000273 -0.000001495 0.000001609 13 6 -0.000000133 0.000000529 0.000000302 14 6 -0.000000164 0.000001231 -0.000003156 15 6 0.000000313 -0.000001255 -0.000001939 16 6 0.000000151 -0.000000773 -0.000000159 17 6 -0.000000442 0.000002291 0.000000740 18 6 0.000000290 -0.000001412 -0.000001934 19 6 0.000000098 -0.000000470 0.000000017 20 6 -0.000000519 0.000002714 0.000000761 21 6 0.000000285 -0.000001997 0.000004623 22 6 0.000000658 -0.000003239 -0.000002326 23 6 -0.000000269 0.000001298 0.000000452 24 6 0.000000169 -0.000000576 -0.000001724 25 6 -0.000000211 0.000000456 0.000005956 26 6 0.000000395 -0.000001593 -0.000002084 27 6 -0.000000210 0.000001253 -0.000001141 28 6 0.000000197 -0.000000788 -0.000001915 29 6 -0.000000343 0.000002034 -0.000000844 30 6 -0.000000153 0.000001033 -0.000001273 31 6 -0.000000389 0.000001835 -0.000000998 32 1 0.000000350 -0.000001486 -0.000002239 33 1 0.000000282 -0.000001629 0.000001640 34 1 0.000000513 -0.000002737 0.000001171 35 1 -0.000000387 0.000002301 -0.000002762 36 1 -0.000000263 0.000001790 -0.000003110 37 1 -0.000000046 0.000000789 -0.000004585 38 1 -0.000000397 0.000001790 0.000002082 39 1 -0.000000679 0.000003371 0.000000968 40 1 0.000000309 -0.000001553 -0.000000276 41 1 -0.000000823 0.000004080 0.000001080 42 1 0.000000568 -0.000003284 0.000004166 43 1 0.000000902 -0.000004326 -0.000002599 44 1 -0.000000445 0.000001475 0.000007028 45 1 0.000000634 -0.000002992 -0.000002602 46 1 -0.000000374 0.000002002 -0.000000791 47 1 0.000000351 -0.000001582 -0.000002185 48 1 -0.000000666 0.000003441 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007028 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 9.55D-12 DEPred=-1.33D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.79650743D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99068 0.00932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 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-0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.307209D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737071 2.564739 2 9 0 -3.544776 -1.107351 1.738463 3 9 0 -7.011343 -1.099631 -1.401413 4 8 0 -0.866042 0.263478 -1.274693 5 7 0 -2.120257 2.042332 0.700321 6 7 0 1.542523 -1.025598 0.240074 7 7 0 -1.828651 2.733623 -0.426342 8 7 0 -3.467585 3.764083 0.718030 9 7 0 8.636027 0.981168 -1.648113 10 6 0 -1.556167 -0.220560 -0.145401 11 6 0 -0.890705 -1.571308 0.260471 12 6 0 -1.423956 0.804107 1.004482 13 6 0 -3.034904 -0.459612 -0.480260 14 6 0 -0.808304 -2.532565 -0.929239 15 6 0 0.475831 -1.395613 0.874113 16 6 0 -3.959173 -0.888788 0.467921 17 6 0 -3.520967 -0.258250 -1.770970 18 6 0 2.648811 -0.981803 1.064801 19 6 0 -5.295036 -1.111716 0.193891 20 6 0 -4.854972 -0.468489 -2.098799 21 6 0 -3.099368 2.671313 1.364253 22 6 0 2.405623 -1.334670 2.360995 23 6 0 -5.718575 -0.891585 -1.105071 24 6 0 3.945436 -0.568350 0.497401 25 6 0 -2.664429 3.753304 -0.371677 26 6 0 5.125026 -0.624107 1.248514 27 6 0 4.006323 -0.107622 -0.821895 28 6 0 6.332204 -0.226228 0.702658 29 6 0 5.208906 0.291887 -1.378916 30 6 0 6.379044 0.234996 -0.616894 31 6 0 7.627755 0.647649 -1.187544 32 1 0 -1.534389 -2.011843 1.025340 33 1 0 -0.367353 1.031242 1.152857 34 1 0 -1.840865 0.414389 1.931294 35 1 0 -0.152133 -2.126625 -1.698668 36 1 0 -1.796703 -2.698744 -1.361660 37 1 0 -0.410328 -3.496118 -0.604016 38 1 0 -1.061904 1.216687 -1.354014 39 1 0 -2.822824 0.065034 -2.532462 40 1 0 -5.975419 -1.444157 0.967248 41 1 0 -5.224027 -0.310152 -3.104699 42 1 0 -3.501622 2.306766 2.298570 43 1 0 3.091894 -1.375270 3.193040 44 1 0 -2.689578 4.510779 -1.142101 45 1 0 5.107747 -0.987382 2.269356 46 1 0 3.094581 -0.065984 -1.404011 47 1 0 7.240187 -0.273862 1.292368 48 1 0 5.246028 0.649038 -2.401560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098859 3.609363 6.181581 2.939057 0.000000 6 N 2.557018 5.304005 8.710257 3.123687 4.799997 7 N 5.965162 4.731231 6.519577 2.783510 1.353620 8 N 7.173641 4.977762 6.380123 4.795124 2.186329 9 N 9.344851 12.814163 15.787044 9.536447 11.060689 10 C 3.868217 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359760 2.392443 3.842351 12 C 3.690273 2.947928 6.374280 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913773 14 C 3.907561 4.078744 6.383881 2.817895 5.030543 15 C 1.746420 4.122557 7.830925 3.028296 4.311536 16 C 5.224234 1.354168 3.585332 3.732543 3.468009 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231381 9.970690 4.402062 5.658820 19 C 6.523385 2.334337 2.343256 4.864555 4.503745 20 C 7.400925 4.104795 2.352578 4.138416 4.649512 21 C 5.974338 3.823182 6.096923 4.213010 1.339807 22 C 1.715954 5.987192 10.143481 5.145493 5.886048 23 C 7.484980 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611442 11.132779 5.194476 6.606775 25 C 7.101067 5.371562 6.595983 4.028464 2.091107 26 C 4.702330 8.697071 12.431399 6.561042 7.739802 27 C 4.972723 8.035794 11.077404 4.907410 6.668914 28 C 6.075434 9.970156 13.536624 7.480941 8.751598 29 C 6.288947 9.396961 12.299240 6.075908 7.816899 30 C 6.760021 10.287459 13.479583 7.274942 8.788608 31 C 8.189622 11.681909 14.744555 8.502927 10.026610 32 H 2.768343 2.316961 6.059561 3.303623 4.109162 33 H 3.302343 3.874601 7.430176 2.594446 2.073587 34 H 3.426756 2.292638 6.335063 3.354312 2.059989 35 H 4.375186 4.935870 6.942034 2.530220 5.197004 36 H 4.777778 3.898596 5.454467 3.106197 5.180179 37 H 3.805475 4.584559 7.067700 3.846043 5.941345 38 H 5.231094 4.596654 6.384622 0.976351 2.453995 39 H 6.480291 4.487371 4.492150 2.334600 3.854114 40 H 6.918754 2.572204 2.608139 5.835071 5.204722 41 H 8.358692 5.187642 2.592095 4.761304 5.444791 42 H 5.873656 3.460026 6.132826 4.887691 2.128966 43 H 2.451548 6.799483 11.102269 6.189620 6.712687 44 H 8.037851 6.371217 7.086720 4.624114 3.132391 45 H 4.431610 8.669625 12.663312 7.057697 7.992814 46 H 4.903114 7.418939 10.158648 3.976406 6.005643 47 H 6.773650 10.826317 14.527369 8.519947 9.660910 48 H 7.111388 9.874357 12.421807 6.227028 8.113266 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609873 10.680511 12.642811 0.000000 10 C 3.224679 2.979996 4.502934 10.372228 0.000000 11 C 2.493755 4.459135 5.942733 10.045718 1.559517 12 C 3.568212 2.435994 3.608314 10.405329 1.545850 13 C 4.668196 3.413898 4.411657 11.817375 1.534907 14 C 3.027314 5.387648 7.030864 10.102400 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508111 4.296590 4.685448 12.907881 2.568488 17 C 5.502004 3.690970 4.730448 12.220628 2.550360 18 C 1.380567 6.006294 7.749451 6.860023 4.441387 19 C 6.838257 5.214129 5.233328 14.207310 3.858552 20 C 6.834372 4.712669 5.270108 13.576143 3.841790 21 C 6.039708 2.196551 1.321868 12.233170 3.608802 22 C 2.310579 6.499948 7.949289 7.762344 4.818613 23 C 7.385859 5.360440 5.483238 14.486431 4.323990 24 C 2.459530 6.715386 8.589037 5.385711 5.549936 25 C 6.396139 1.319570 1.353749 11.705313 4.131713 26 C 3.743324 7.901463 9.662846 4.826437 6.836971 27 C 2.835624 6.502004 8.556914 4.827242 5.604613 28 C 4.877911 8.754137 10.581054 3.505928 7.933828 29 C 4.218917 7.509773 9.577830 3.506099 6.895678 30 C 5.071038 8.581708 10.544790 2.591169 7.962249 31 C 6.470541 9.713616 11.681179 1.157571 9.283548 32 H 3.325163 4.971259 6.098607 10.933564 2.140047 33 H 2.951506 2.743603 4.155591 9.429146 2.160037 34 H 4.047357 3.307180 3.916463 11.085967 2.190176 35 H 2.800507 5.296369 7.178655 9.321625 2.831436 36 H 4.063915 5.512391 6.991788 11.066421 2.771018 37 H 3.260305 6.391626 7.987813 10.147550 3.500365 38 H 3.788403 1.936380 4.070614 9.705247 1.941835 39 H 5.285138 3.541961 4.966325 11.529381 2.717360 40 H 7.564616 6.049101 5.785940 15.040501 4.718577 41 H 7.581924 5.288359 5.856427 13.996080 4.713669 42 H 6.386349 3.225862 2.150125 12.831837 4.018105 43 H 3.353033 7.361705 8.692836 7.728323 5.838066 44 H 7.104404 2.100426 2.150102 11.873648 4.966247 45 H 4.102471 8.320234 9.925692 5.627656 7.129292 46 H 2.456167 5.747334 7.888885 5.644797 4.820524 47 H 5.842586 9.707871 11.458240 3.488538 8.913241 48 H 4.847534 7.635317 9.765367 3.488565 7.219163 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447533 5.913080 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838492 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173753 21 C 4.908805 2.534343 3.634429 6.131021 5.437110 22 C 3.915862 4.591315 6.199822 4.752885 2.436930 23 C 5.063108 5.076351 2.789100 5.180202 6.522413 24 C 4.944726 5.565173 7.049312 5.337742 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169476 6.707348 8.342672 6.602213 4.727622 27 C 5.224440 5.801278 7.058292 5.391892 4.123074 28 C 7.360379 7.830116 9.444388 7.679136 5.974443 29 C 6.585161 7.066670 8.326628 6.662324 5.506887 30 C 7.541999 7.989966 9.440528 7.708108 6.303167 31 C 8.921024 9.314662 10.743303 9.019289 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124231 35 H 2.166123 4.184942 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421531 2.732427 3.781751 3.762087 39 H 3.769771 3.874666 2.128794 3.657340 4.961790 40 H 5.135175 5.076602 3.422168 5.610737 6.452104 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100020 2.872167 3.948743 6.410292 5.617546 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352795 6.890028 8.610557 6.900598 4.854689 46 H 4.573730 5.193754 6.211187 4.641330 3.716936 47 H 8.298167 8.735690 10.428529 8.649595 6.869482 48 H 7.048109 7.490918 8.572884 6.996089 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770542 4.311578 6.817367 4.527914 4.993318 22 C 6.655311 7.304539 1.365202 8.002887 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911156 7.809536 1.474491 9.261409 9.175915 25 C 4.891861 4.334080 7.260526 5.559531 5.060135 26 C 9.121515 9.165388 2.508652 10.484640 10.527539 27 C 8.106970 7.588381 2.483274 9.410383 8.960092 28 C 10.315353 10.158978 3.777489 11.672003 11.535153 29 C 9.426477 8.755972 3.761400 10.713386 10.118203 30 C 10.455546 9.979249 4.268880 11.779438 11.353151 31 C 11.805003 11.200671 5.702460 13.114963 12.565612 32 H 2.729751 3.852393 4.308329 3.955250 4.813362 33 H 4.129990 4.489636 3.627307 5.458383 5.741183 34 H 2.885646 4.120915 4.780937 4.156785 5.109399 35 H 4.551911 3.852933 4.097885 5.573264 5.002620 36 H 3.361485 3.016063 5.347728 4.144482 3.856218 37 H 4.532275 4.639143 4.297099 5.493851 5.581736 38 H 4.018288 2.897634 4.945041 5.073153 4.216857 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711091 4.810493 7.082705 4.396820 5.373123 43 H 7.574991 8.343804 2.209195 8.910946 9.590542 44 H 5.775757 4.881631 7.971027 6.339223 5.513376 45 H 9.244670 9.555657 2.738129 10.608530 10.890629 46 H 7.344152 6.628507 2.670668 8.604216 7.990002 47 H 11.246489 11.188688 4.651205 12.611125 12.563071 48 H 9.763941 8.836346 4.628265 10.997757 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064785 8.843785 0.000000 24 C 7.802315 2.535992 9.801302 0.000000 25 C 2.091251 7.685077 5.607198 7.944956 0.000000 26 C 8.860804 3.022857 11.099306 1.399540 9.080879 27 C 7.936785 3.768113 9.760554 1.398756 7.720646 28 C 9.888782 4.404176 12.203764 2.419884 9.895973 29 C 9.067197 4.948840 10.994792 2.420110 8.659408 30 C 9.985033 5.207662 12.159765 2.794542 9.706855 31 C 11.210622 6.617581 13.435050 4.228139 10.781456 32 H 4.949340 4.215001 4.827115 5.691298 6.038673 33 H 3.193498 3.840122 6.118094 4.646340 3.874324 34 H 2.645576 4.612647 5.095264 6.041781 4.138875 35 H 6.409983 4.863144 5.732622 4.903164 6.530398 36 H 6.161578 5.777404 4.325822 6.400535 6.584979 37 H 7.010151 4.625228 5.933981 5.362614 7.595333 38 H 3.695426 5.686340 5.117751 5.629170 3.157135 39 H 4.696121 7.296694 3.367186 7.442485 4.277549 40 H 5.036504 8.496845 2.160049 9.970515 6.306265 41 H 5.777096 9.441134 2.140363 9.854991 5.525634 42 H 1.080579 6.939705 5.170020 8.183471 3.150172 43 H 7.619122 1.079313 9.814891 2.940430 8.493806 44 H 3.135821 8.508938 6.193686 8.515218 1.080719 45 H 9.031169 2.725891 11.340423 2.160180 9.479235 46 H 7.315811 4.032306 8.856788 2.142823 6.987051 47 H 10.751076 5.063624 13.193135 3.402070 10.820746 48 H 9.376384 5.889391 11.147956 3.402579 8.736832 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143111 8.073155 7.520615 8.388542 33 H 5.737208 4.932108 6.831396 6.168565 7.019965 34 H 7.075895 6.483992 8.289692 7.789209 8.607692 35 H 6.228310 4.705089 7.171088 5.890007 7.028781 36 H 7.682933 6.378116 8.743791 7.617266 8.718047 37 H 6.505418 5.571013 7.606663 6.820942 7.747061 38 H 6.959869 5.265346 7.809273 6.338686 7.541537 39 H 8.828307 7.042236 9.714184 8.117316 9.400673 40 H 11.134247 10.228515 12.370567 11.558869 12.568286 41 H 11.231738 9.510603 12.167559 10.591831 11.879294 42 H 9.171243 8.481498 10.279452 9.667314 10.508079 43 H 2.911881 4.308459 4.245222 5.306971 5.283362 44 H 9.651431 8.140470 10.355430 8.957744 10.039824 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339447 3.261687 0.000000 34 H 9.971776 2.607926 1.776995 0.000000 35 H 8.275536 3.056800 4.260239 4.741854 0.000000 36 H 10.002453 2.497681 4.720025 4.531787 1.773557 37 H 9.062124 2.474144 4.856485 4.875069 1.772128 38 H 8.709862 4.038314 2.607910 3.470405 3.481983 39 H 10.552859 4.316414 4.532601 4.583820 3.554035 40 H 13.930726 4.477542 6.132899 4.634448 6.440770 41 H 13.029243 5.793652 6.596469 6.109989 5.567819 42 H 11.780013 4.913400 3.572571 2.544425 6.844848 43 H 6.622368 5.148461 4.681885 5.396943 5.917521 44 H 11.016950 6.969710 4.771450 5.191000 7.127659 45 H 4.579730 6.834842 5.941224 7.096652 6.686511 46 H 4.594104 5.578125 4.441449 5.976089 3.856711 47 H 2.673828 8.949026 7.719937 9.129481 8.186906 48 H 2.673286 8.049720 6.655073 8.309797 6.110524 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172092 4.713898 2.411614 0.000000 40 H 4.945651 6.135931 6.050701 4.946158 0.000000 41 H 4.526600 6.290906 4.766488 2.496798 4.293170 42 H 6.431109 7.187112 4.525690 5.368892 4.686311 43 H 6.811407 5.584013 6.681915 8.357017 9.336759 44 H 7.267920 8.342357 3.680390 4.659991 7.120911 45 H 7.986518 6.708143 7.486744 9.330540 11.168738 46 H 5.554987 4.968923 4.350186 6.025466 9.475607 47 H 9.725704 8.515257 8.840237 10.770718 13.271305 48 H 7.866963 7.239327 6.419469 8.091017 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485731 7.604731 0.000000 44 H 5.789353 4.165970 9.320110 0.000000 45 H 11.665533 9.218108 2.251070 10.132428 0.000000 46 H 8.494187 7.927733 4.779866 7.380505 4.288990 47 H 13.217116 11.093176 4.694038 11.288032 2.451717 48 H 10.537386 10.067803 6.327532 8.914770 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720286194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1329 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000754 -0.000003554 -0.000002488 2 9 0.000000503 -0.000002551 -0.000000414 3 9 -0.000000350 0.000001682 0.000000479 4 8 -0.000000369 0.000001681 0.000000713 5 7 0.000000005 -0.000001088 0.000003665 6 7 0.000000118 -0.000000255 -0.000001708 7 7 -0.000000190 0.000000440 0.000004261 8 7 0.000000125 -0.000001156 0.000006338 9 7 -0.000000484 0.000002536 -0.000000820 10 6 -0.000000024 0.000000109 0.000000234 11 6 0.000000086 -0.000000400 -0.000001806 12 6 0.000000267 -0.000001478 0.000001594 13 6 -0.000000143 0.000000523 0.000000299 14 6 -0.000000159 0.000001220 -0.000003157 15 6 0.000000280 -0.000001236 -0.000001918 16 6 0.000000137 -0.000000778 -0.000000163 17 6 -0.000000428 0.000002287 0.000000758 18 6 0.000000279 -0.000001412 -0.000001949 19 6 0.000000125 -0.000000461 0.000000044 20 6 -0.000000533 0.000002713 0.000000757 21 6 0.000000339 -0.000001978 0.000004558 22 6 0.000000677 -0.000003236 -0.000002331 23 6 -0.000000270 0.000001307 0.000000431 24 6 0.000000169 -0.000000590 -0.000001732 25 6 -0.000000258 0.000000485 0.000005978 26 6 0.000000377 -0.000001591 -0.000002090 27 6 -0.000000219 0.000001226 -0.000001114 28 6 0.000000196 -0.000000788 -0.000001869 29 6 -0.000000372 0.000002036 -0.000000860 30 6 -0.000000190 0.000001030 -0.000001260 31 6 -0.000000297 0.000001842 -0.000001043 32 1 0.000000351 -0.000001487 -0.000002248 33 1 0.000000279 -0.000001622 0.000001644 34 1 0.000000516 -0.000002744 0.000001169 35 1 -0.000000381 0.000002305 -0.000002766 36 1 -0.000000266 0.000001791 -0.000003115 37 1 -0.000000048 0.000000786 -0.000004584 38 1 -0.000000393 0.000001790 0.000002087 39 1 -0.000000673 0.000003365 0.000000961 40 1 0.000000302 -0.000001550 -0.000000279 41 1 -0.000000826 0.000004080 0.000001082 42 1 0.000000566 -0.000003288 0.000004198 43 1 0.000000903 -0.000004333 -0.000002607 44 1 -0.000000439 0.000001459 0.000007042 45 1 0.000000634 -0.000002989 -0.000002606 46 1 -0.000000372 0.000001992 -0.000000791 47 1 0.000000356 -0.000001567 -0.000002189 48 1 -0.000000659 0.000003444 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007042 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000035 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.69318988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 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2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.696017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737112 2.564727 2 9 0 -3.544770 -1.107349 1.738469 3 9 0 -7.011358 -1.099614 -1.401382 4 8 0 -0.866048 0.263455 -1.274711 5 7 0 -2.120232 2.042329 0.700303 6 7 0 1.542516 -1.025604 0.240071 7 7 0 -1.828629 2.733609 -0.426367 8 7 0 -3.467531 3.764103 0.718021 9 7 0 8.636009 0.981227 -1.648087 10 6 0 -1.556167 -0.220573 -0.145411 11 6 0 -0.890710 -1.571323 0.260463 12 6 0 -1.423942 0.804099 1.004466 13 6 0 -3.034908 -0.459618 -0.480259 14 6 0 -0.808312 -2.532581 -0.929246 15 6 0 0.475825 -1.395633 0.874106 16 6 0 -3.959173 -0.888786 0.467930 17 6 0 -3.520979 -0.258256 -1.770966 18 6 0 2.648804 -0.981818 1.064798 19 6 0 -5.295040 -1.111707 0.193910 20 6 0 -4.854988 -0.468487 -2.098785 21 6 0 -3.099325 2.671330 1.364244 22 6 0 2.405618 -1.334703 2.360988 23 6 0 -5.718587 -0.891576 -1.105050 24 6 0 3.945428 -0.568350 0.497404 25 6 0 -2.664389 3.753306 -0.371696 26 6 0 5.125015 -0.624100 1.248521 27 6 0 4.006313 -0.107615 -0.821889 28 6 0 6.332191 -0.226206 0.702670 29 6 0 5.208895 0.291909 -1.378905 30 6 0 6.379031 0.235025 -0.616879 31 6 0 7.627739 0.647694 -1.187523 32 1 0 -1.534397 -2.011854 1.025332 33 1 0 -0.367336 1.031224 1.152835 34 1 0 -1.840851 0.414387 1.931281 35 1 0 -0.152136 -2.126645 -1.698673 36 1 0 -1.796711 -2.698754 -1.361670 37 1 0 -0.410344 -3.496137 -0.604022 38 1 0 -1.061902 1.216666 -1.354034 39 1 0 -2.822839 0.065022 -2.532463 40 1 0 -5.975419 -1.444142 0.967272 41 1 0 -5.224050 -0.310151 -3.104682 42 1 0 -3.501573 2.306795 2.298568 43 1 0 3.091889 -1.375314 3.193032 44 1 0 -2.689535 4.510777 -1.142124 45 1 0 5.107737 -0.987379 2.269361 46 1 0 3.094573 -0.065983 -1.404007 47 1 0 7.240173 -0.273833 1.292383 48 1 0 5.246016 0.649066 -2.401546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418641 0.000000 3 F 8.739289 4.677174 0.000000 4 O 4.621167 4.258393 6.295938 0.000000 5 N 5.098873 3.609372 6.181585 2.939057 0.000000 6 N 2.557018 5.303994 8.710259 3.123687 4.799974 7 N 5.965177 4.731239 6.519581 2.783507 1.353620 8 N 7.173653 4.977784 6.380151 4.795126 2.186329 9 N 9.344851 12.814144 15.787047 9.536441 11.060633 10 C 3.868225 2.879221 5.666505 1.409208 2.480752 11 C 2.833560 3.073078 6.359762 2.392442 3.842352 12 C 3.690286 2.947932 6.374280 2.407944 1.452773 13 C 5.022897 2.366911 4.131611 2.420319 2.913777 14 C 3.907553 4.078749 6.383893 2.817889 5.030544 15 C 1.746420 4.122550 7.830925 3.028302 4.311532 16 C 5.224229 1.354168 3.585332 3.732543 3.468016 17 C 6.263111 3.610770 3.609324 2.750838 3.655400 18 C 2.534896 6.231368 9.970690 4.402067 5.658801 19 C 6.523378 2.334337 2.343256 4.864554 4.503751 20 C 7.400925 4.104795 2.352579 4.138415 4.649514 21 C 5.974349 3.823203 6.096943 4.213012 1.339807 22 C 1.715954 5.987180 10.143477 5.145505 5.886046 23 C 7.484976 3.585755 1.342516 4.990993 4.981491 24 C 3.981276 7.611427 11.132779 5.194477 6.606743 25 C 7.101081 5.371577 6.596000 4.028465 2.091108 26 C 4.702330 8.697054 12.431398 6.561044 7.739767 27 C 4.972723 8.035780 11.077407 4.907407 6.668875 28 C 6.075434 9.970138 13.536624 7.480940 8.751556 29 C 6.288947 9.396946 12.299245 6.075903 7.816852 30 C 6.760021 10.287442 13.479585 7.274938 8.788561 31 C 8.189622 11.681890 14.744558 8.502921 10.026557 32 H 2.768341 2.316958 6.059556 3.303623 4.109167 33 H 3.302359 3.874603 7.430176 2.594449 2.073587 34 H 3.426767 2.292640 6.335060 3.354312 2.059989 35 H 4.375177 4.935876 6.942053 2.530216 5.197003 36 H 4.777773 3.898608 5.454481 3.106184 5.180180 37 H 3.805463 4.584561 7.067707 3.846040 5.941346 38 H 5.231108 4.596657 6.384624 0.976351 2.453993 39 H 6.480296 4.487371 4.492150 2.334597 3.854112 40 H 6.918744 2.572204 2.608138 5.835071 5.204730 41 H 8.358693 5.187642 2.592095 4.761302 5.444792 42 H 5.873664 3.460052 6.132849 4.887695 2.128966 43 H 2.451548 6.799471 11.102263 6.189634 6.712689 44 H 8.037866 6.371231 7.086739 4.624114 3.132392 45 H 4.431611 8.669609 12.663310 7.057701 7.992785 46 H 4.903114 7.418927 10.158653 3.976401 6.005605 47 H 6.773650 10.826298 14.527368 8.519946 9.660868 48 H 7.111387 9.874342 12.421813 6.227020 8.113216 6 7 8 9 10 6 N 0.000000 7 N 5.093177 0.000000 8 N 6.947684 2.248898 0.000000 9 N 7.609873 10.680454 12.642728 0.000000 10 C 3.224672 2.979995 4.502941 10.372214 0.000000 11 C 2.493755 4.459134 5.942739 10.045718 1.559517 12 C 3.568191 2.435994 3.608315 10.405289 1.545850 13 C 4.668194 3.413900 4.411673 11.817368 1.534908 14 C 3.027321 5.387643 7.030873 10.102415 2.553246 15 C 1.294894 4.904323 6.495945 8.865637 2.559135 16 C 5.508105 4.296595 4.685471 12.907870 2.568488 17 C 5.502007 3.690969 4.730463 12.220630 2.550360 18 C 1.380567 6.006278 7.749425 6.860023 4.441383 19 C 6.838254 5.214135 5.233355 14.207303 3.858552 20 C 6.834375 4.712669 5.270128 13.576148 3.841790 21 C 6.039683 2.196551 1.321868 12.233097 3.608808 22 C 2.310579 6.499951 7.949280 7.762345 4.818616 23 C 7.385860 5.360443 5.483264 14.486432 4.323990 24 C 2.459530 6.715357 8.588992 5.385711 5.549928 25 C 6.396116 1.319570 1.353749 11.705238 4.131716 26 C 3.743324 7.901432 9.662795 4.826437 6.836964 27 C 2.835623 6.501965 8.556861 4.827242 5.604603 28 C 4.877912 8.754098 10.580991 3.505928 7.933818 29 C 4.218917 7.509725 9.577766 3.506099 6.895666 30 C 5.071038 8.581661 10.544721 2.591169 7.962237 31 C 6.470541 9.713563 11.681102 1.157571 9.283535 32 H 3.325164 4.971260 6.098618 10.933566 2.140047 33 H 2.951478 2.743605 4.155587 9.429099 2.160037 34 H 4.047337 3.307181 3.916464 11.085927 2.190175 35 H 2.800512 5.296364 7.178661 9.321638 2.831437 36 H 4.063920 5.512385 6.991801 11.066433 2.771016 37 H 3.260320 6.391622 7.987821 10.147580 3.500365 38 H 3.788396 1.936376 4.070614 9.705225 1.941835 39 H 5.285143 3.541956 4.966335 11.529387 2.717359 40 H 7.564612 6.049108 5.785970 15.040491 4.718577 41 H 7.581930 5.288358 5.856446 13.996091 4.713669 42 H 6.386324 3.225862 2.150125 12.831762 4.018113 43 H 3.353033 7.361712 8.692830 7.728324 5.838070 44 H 7.104381 2.100426 2.150102 11.873570 4.966250 45 H 4.102472 8.320209 9.925647 5.627656 7.129287 46 H 2.456165 5.747296 7.888839 5.644798 4.820513 47 H 5.842587 9.707831 11.458174 3.488538 8.913231 48 H 4.847533 7.635264 9.765299 3.488565 7.219149 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075142 0.000000 15 C 1.508258 2.909455 3.877587 2.488722 0.000000 16 C 3.150296 3.095339 1.391945 3.818650 4.482308 17 C 3.573397 3.637195 1.393821 3.638628 4.925899 18 C 3.677313 4.447516 5.913077 4.281674 2.220235 19 C 4.428747 4.394623 2.447022 4.838501 5.817746 20 C 4.743184 4.798095 2.435651 4.690831 6.173755 21 C 4.908810 2.534344 3.634443 6.131030 5.437106 22 C 3.915861 4.591313 6.199821 4.752883 2.436930 23 C 5.063109 5.076351 2.789100 5.180213 6.522413 24 C 4.944727 5.565147 7.049308 5.337750 3.586703 25 C 5.647764 3.482866 4.230579 6.577862 6.158290 26 C 6.169477 6.707321 8.342667 6.602223 4.727623 27 C 5.224439 5.801247 7.058287 5.391902 4.123073 28 C 7.360380 7.830084 9.444382 7.679147 5.974443 29 C 6.585161 7.066634 8.326623 6.662335 5.506887 30 C 7.542000 7.989931 9.440522 7.708120 6.303167 31 C 8.921025 9.314624 10.743296 9.019303 7.718508 32 H 1.092440 2.818196 2.632067 2.149123 2.107983 33 H 2.800626 1.090878 3.464902 4.150932 2.584231 34 H 2.763593 1.088427 2.829343 4.234782 3.124225 35 H 2.166123 4.184939 3.545968 1.089664 2.747345 36 H 2.173305 4.243529 2.706243 1.091575 3.444015 37 H 2.164023 4.701770 4.015483 1.092057 2.717034 38 H 3.226266 2.421530 2.732428 3.781747 3.762089 39 H 3.769772 3.874663 2.128793 3.657344 4.961795 40 H 5.135175 5.076604 3.422168 5.610747 6.452100 41 H 5.629618 5.706792 3.420860 5.400969 7.035453 42 H 5.100027 2.872168 3.948759 6.410305 5.617541 43 H 4.949695 5.471051 7.202029 5.791720 3.495944 44 H 6.495765 4.466435 5.026149 7.293368 6.997883 45 H 6.352797 6.890006 8.610553 6.900607 4.854690 46 H 4.573728 5.193723 6.211184 4.641338 3.716935 47 H 8.298169 8.735659 10.428523 8.649607 6.869483 48 H 7.048108 7.490881 8.572878 6.996101 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635531 6.828714 0.000000 19 C 1.381782 2.781440 7.992495 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770563 4.311590 6.817341 4.527937 4.993333 22 C 6.655304 7.304542 1.365202 8.002880 8.564829 23 C 2.360044 2.382019 8.644629 1.383888 1.382866 24 C 7.911148 7.809539 1.474491 9.261403 9.175919 25 C 4.891876 4.334089 7.260505 5.559548 5.060148 26 C 9.121505 9.165390 2.508653 10.484632 10.527542 27 C 8.106962 7.588384 2.483274 9.410378 8.960098 28 C 10.315343 10.158980 3.777489 11.671994 11.535156 29 C 9.426468 8.755975 3.761400 10.713381 10.118209 30 C 10.455536 9.979251 4.268880 11.779431 11.353156 31 C 11.804992 11.200673 5.702460 13.114956 12.565617 32 H 2.729747 3.852389 4.308329 3.955245 4.813358 33 H 4.129991 4.489637 3.627285 5.458384 5.741183 34 H 2.885645 4.120912 4.780918 4.156783 5.109395 35 H 4.551922 3.852948 4.097886 5.573278 5.002638 36 H 3.361497 3.016067 5.347731 4.144497 3.856227 37 H 4.532278 4.639147 4.297110 5.493856 5.581742 38 H 4.018290 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631368 3.863881 2.145306 40 H 2.150119 3.863748 8.637157 1.082366 3.407048 41 H 3.833835 2.163780 8.934066 3.395327 1.083101 42 H 3.711115 4.810506 7.082676 4.396847 5.373140 43 H 7.574983 8.343808 2.209195 8.910937 9.590543 44 H 5.775771 4.881641 7.971008 6.339240 5.513389 45 H 9.244660 9.555659 2.738130 10.608521 10.890631 46 H 7.344146 6.628511 2.670667 8.604213 7.990009 47 H 11.246477 11.188689 4.651205 12.611116 12.563074 48 H 9.763933 8.836350 4.628265 10.997753 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064805 8.843782 0.000000 24 C 7.802274 2.535992 9.801301 0.000000 25 C 2.091251 7.685075 5.607215 7.944918 0.000000 26 C 8.860757 3.022857 11.099304 1.399540 9.080837 27 C 7.936737 3.768113 9.760556 1.398756 7.720599 28 C 9.888725 4.404176 12.203762 2.419884 9.895921 29 C 9.067140 4.948841 10.994793 2.420110 8.659350 30 C 9.984972 5.207663 12.159765 2.794542 9.706795 31 C 11.210554 6.617581 13.435050 4.228139 10.781387 32 H 4.949351 4.215000 4.827111 5.691299 6.038679 33 H 3.193493 3.840120 6.118095 4.646306 3.874323 34 H 2.645577 4.612641 5.095261 6.041754 4.138876 35 H 6.409988 4.863139 5.732639 4.903169 6.530399 36 H 6.161592 5.777403 4.325836 6.400542 6.584982 37 H 7.010159 4.625226 5.933987 5.362632 7.595335 38 H 3.695426 5.686349 5.117752 5.629161 3.157134 39 H 4.696127 7.296701 3.367186 7.442492 4.277553 40 H 5.036528 8.496835 2.160048 9.970506 6.306284 41 H 5.777109 9.441138 2.140363 9.854999 5.525645 42 H 1.080579 6.939691 5.170043 8.183427 3.150171 43 H 7.619115 1.079313 9.814887 2.940430 8.493808 44 H 3.135821 8.508937 6.193702 8.515181 1.080719 45 H 9.031127 2.725891 11.340420 2.160180 9.479200 46 H 7.315768 4.032307 8.856792 2.142823 6.987008 47 H 10.751017 5.063624 13.193133 3.402070 10.820692 48 H 9.376324 5.889391 11.147959 3.402579 8.736768 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143111 8.073156 7.520615 8.388543 33 H 5.737175 4.932069 6.831358 6.168521 7.019921 34 H 7.075868 6.483961 8.289660 7.789175 8.607656 35 H 6.228316 4.705097 7.171096 5.890018 7.028791 36 H 7.682941 6.378123 8.743801 7.617275 8.718058 37 H 6.505438 5.571033 7.606686 6.820966 7.747087 38 H 6.959860 5.265331 7.809259 6.338666 7.541519 39 H 8.828313 7.042243 9.714190 8.117322 9.400680 40 H 11.134236 10.228508 12.370556 11.558862 12.568277 41 H 11.231745 9.510614 12.167567 10.591842 11.879304 42 H 9.171192 8.481449 10.279392 9.667255 10.508016 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651390 8.140422 10.355376 8.957684 10.039762 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339401 3.261689 0.000000 34 H 9.971738 2.607932 1.776995 0.000000 35 H 8.275548 3.056799 4.260229 4.741853 0.000000 36 H 10.002465 2.497683 4.720020 4.531790 1.773557 37 H 9.062152 2.474143 4.856480 4.875070 1.772129 38 H 8.709841 4.038313 2.607912 3.470404 3.481979 39 H 10.552865 4.316411 4.532600 4.583816 3.554049 40 H 13.930716 4.477539 6.132900 4.634447 6.440784 41 H 13.029254 5.793648 6.596470 6.109985 5.567838 42 H 11.779942 4.913415 3.572565 2.544426 6.844856 43 H 6.622368 5.148459 4.681888 5.396941 5.917515 44 H 11.016878 6.969715 4.771449 5.191001 7.127658 45 H 4.579730 6.834845 5.941197 7.096628 6.686515 46 H 4.594105 5.578124 4.441410 5.976061 3.856719 47 H 2.673828 8.949029 7.719900 9.129449 8.186915 48 H 2.673286 8.049720 6.655028 8.309762 6.110536 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983781 4.816384 0.000000 39 H 3.172089 4.713902 2.411613 0.000000 40 H 4.945667 6.135936 6.050703 4.946158 0.000000 41 H 4.526607 6.290912 4.766489 2.496799 4.293169 42 H 6.431129 7.187124 4.525691 5.368900 4.686341 43 H 6.811404 5.584009 6.681927 8.357025 9.336747 44 H 7.267921 8.342358 3.680389 4.659995 7.120930 45 H 7.986526 6.708161 7.486738 9.330547 11.168725 46 H 5.554992 4.968942 4.350169 6.025474 9.475603 47 H 9.725714 8.515281 8.840224 10.770724 13.271293 48 H 7.866972 7.239352 6.419446 8.091024 11.901725 41 42 43 44 45 41 H 0.000000 42 H 6.245834 0.000000 43 H 10.485735 7.604718 0.000000 44 H 5.789365 4.165970 9.320113 0.000000 45 H 11.665539 9.218062 2.251067 10.132393 0.000000 46 H 8.494198 7.927691 4.779867 7.380462 4.288990 47 H 13.217124 11.093113 4.694037 11.287977 2.451717 48 H 10.537399 10.067743 6.327533 8.914703 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745622 0.0626627 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722623873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3398 457. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000765 -0.000003559 -0.000002456 2 9 0.000000548 -0.000002514 -0.000000472 3 9 -0.000000310 0.000001663 0.000000455 4 8 -0.000000233 0.000001797 0.000000706 5 7 0.000000364 -0.000000983 0.000003137 6 7 -0.000000012 -0.000000552 -0.000001724 7 7 -0.000000194 0.000000705 0.000004686 8 7 -0.000000133 -0.000001073 0.000006077 9 7 -0.000000359 0.000002478 -0.000000902 10 6 -0.000000069 0.000000117 0.000000292 11 6 0.000000220 -0.000000487 -0.000001853 12 6 0.000000206 -0.000001476 0.000001642 13 6 0.000000022 0.000000553 0.000000386 14 6 -0.000000198 0.000001270 -0.000003100 15 6 0.000000200 -0.000001053 -0.000001951 16 6 0.000000230 -0.000000822 0.000000105 17 6 -0.000000584 0.000002326 0.000000523 18 6 0.000000591 -0.000001402 -0.000001787 19 6 -0.000000105 -0.000000492 -0.000000156 20 6 -0.000000559 0.000002689 0.000000792 21 6 0.000000188 -0.000002039 0.000004699 22 6 0.000000615 -0.000003068 -0.000002464 23 6 -0.000000203 0.000001306 0.000000477 24 6 0.000000086 -0.000000606 -0.000001681 25 6 -0.000000034 0.000000112 0.000005945 26 6 0.000000320 -0.000001550 -0.000002141 27 6 -0.000000182 0.000001236 -0.000001077 28 6 0.000000209 -0.000000755 -0.000002065 29 6 -0.000000272 0.000002027 -0.000000825 30 6 -0.000000030 0.000001015 -0.000001267 31 6 -0.000000671 0.000001810 -0.000000859 32 1 0.000000313 -0.000001516 -0.000002218 33 1 0.000000251 -0.000001648 0.000001608 34 1 0.000000476 -0.000002740 0.000001232 35 1 -0.000000388 0.000002294 -0.000002778 36 1 -0.000000300 0.000001775 -0.000003128 37 1 -0.000000037 0.000000788 -0.000004599 38 1 -0.000000411 0.000001831 0.000002034 39 1 -0.000000705 0.000003381 0.000000954 40 1 0.000000346 -0.000001562 -0.000000250 41 1 -0.000000786 0.000004080 0.000001109 42 1 0.000000475 -0.000003363 0.000004340 43 1 0.000000897 -0.000004316 -0.000002582 44 1 -0.000000480 0.000001465 0.000007087 45 1 0.000000647 -0.000002991 -0.000002572 46 1 -0.000000372 0.000002022 -0.000000821 47 1 0.000000334 -0.000001603 -0.000002171 48 1 -0.000000676 0.000003428 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007087 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000096 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.73D-12 DEPred=-8.70D-12 R= 3.14D-01 Trust test= 3.14D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.10849638D-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= 1.77429869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 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0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-7.586828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750016 -1.736989 2.564759 2 9 0 -3.544791 -1.107363 1.738445 3 9 0 -7.011311 -1.099663 -1.401483 4 8 0 -0.866029 0.263536 -1.274653 5 7 0 -2.120309 2.042336 0.700370 6 7 0 1.542538 -1.025584 0.240075 7 7 0 -1.828701 2.733653 -0.426276 8 7 0 -3.467701 3.764038 0.718071 9 7 0 8.636067 0.981035 -1.648171 10 6 0 -1.556166 -0.220530 -0.145379 11 6 0 -0.890693 -1.571276 0.260482 12 6 0 -1.423986 0.804122 1.004521 13 6 0 -3.034895 -0.459596 -0.480264 14 6 0 -0.808286 -2.532524 -0.929234 15 6 0 0.475842 -1.395574 0.874123 16 6 0 -3.959172 -0.888794 0.467899 17 6 0 -3.520941 -0.258228 -1.770980 18 6 0 2.648826 -0.981774 1.064802 19 6 0 -5.295028 -1.111738 0.193847 20 6 0 -4.854938 -0.468483 -2.098831 21 6 0 -3.099462 2.671271 1.364286 22 6 0 2.405633 -1.334602 2.361006 23 6 0 -5.718551 -0.891601 -1.105120 24 6 0 3.945456 -0.568352 0.497391 25 6 0 -2.664518 3.753304 -0.371616 26 6 0 5.125040 -0.624075 1.248515 27 6 0 4.006352 -0.107689 -0.821927 28 6 0 6.332223 -0.226230 0.702646 29 6 0 5.208941 0.291787 -1.378961 30 6 0 6.379074 0.234928 -0.616928 31 6 0 7.627790 0.647546 -1.187591 32 1 0 -1.534373 -2.011820 1.025349 33 1 0 -0.367389 1.031276 1.152906 34 1 0 -1.840895 0.414384 1.931324 35 1 0 -0.152125 -2.126571 -1.698664 36 1 0 -1.796686 -2.698714 -1.361651 37 1 0 -0.410297 -3.496074 -0.604020 38 1 0 -1.061911 1.216741 -1.353967 39 1 0 -2.822792 0.065072 -2.532459 40 1 0 -5.975417 -1.444196 0.967190 41 1 0 -5.223981 -0.310142 -3.104734 42 1 0 -3.501725 2.306696 2.298588 43 1 0 3.091902 -1.375187 3.193053 44 1 0 -2.689674 4.510790 -1.142029 45 1 0 5.107753 -0.987298 2.269375 46 1 0 3.094615 -0.066076 -1.404051 47 1 0 7.240202 -0.273837 1.292365 48 1 0 5.246071 0.648887 -2.401622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418664 0.000000 3 F 8.739305 4.677175 0.000000 4 O 4.621124 4.258390 6.295942 0.000000 5 N 5.098825 3.609343 6.181572 2.939058 0.000000 6 N 2.557018 5.304028 8.710254 3.123688 4.800047 7 N 5.965125 4.731214 6.519569 2.783516 1.353619 8 N 7.173611 4.977716 6.380068 4.795118 2.186329 9 N 9.344851 12.814206 15.787039 9.536464 11.060816 10 C 3.868200 2.879217 5.666505 1.409209 2.480748 11 C 2.833563 3.073081 6.359757 2.392443 3.842350 12 C 3.690240 2.947920 6.374280 2.407942 1.452772 13 C 5.022892 2.366910 4.131611 2.420321 2.913765 14 C 3.907578 4.078732 6.383856 2.817907 5.030543 15 C 1.746421 4.122573 7.830926 3.028283 4.311544 16 C 5.224242 1.354168 3.585332 3.732544 3.467994 17 C 6.263102 3.610770 3.609324 2.750843 3.655398 18 C 2.534896 6.231409 9.970692 4.402051 5.658861 19 C 6.523398 2.334337 2.343256 4.864556 4.503731 20 C 7.400925 4.104794 2.352578 4.138420 4.649508 21 C 5.974309 3.823138 6.096883 4.213004 1.339807 22 C 1.715954 5.987217 10.143488 5.145467 5.886049 23 C 7.484988 3.585756 1.342516 4.990997 4.981478 24 C 3.981276 7.611475 11.132778 5.194474 6.606845 25 C 7.101032 5.371529 6.595947 4.028463 2.091106 26 C 4.702330 8.697101 12.431399 6.561032 7.739851 27 C 4.972725 8.035834 11.077400 4.907430 6.669031 28 C 6.075434 9.970190 13.536622 7.480937 8.751669 29 C 6.288949 9.397003 12.299236 6.075932 7.817030 30 C 6.760021 10.287499 13.479580 7.274953 8.788716 31 C 8.189623 11.681950 14.744550 8.502941 10.026728 32 H 2.768348 2.316965 6.059570 3.303625 4.109151 33 H 3.302305 3.874599 7.430175 2.594438 2.073587 34 H 3.426728 2.292636 6.335073 3.354312 2.059988 35 H 4.375204 4.935857 6.941994 2.530229 5.197009 36 H 4.777792 3.898572 5.454435 3.106222 5.180175 37 H 3.805505 4.584555 7.067682 3.846051 5.941344 38 H 5.231063 4.596648 6.384618 0.976351 2.454000 39 H 6.480278 4.487372 4.492149 2.334606 3.854119 40 H 6.918772 2.572204 2.608140 5.835072 5.204706 41 H 8.358689 5.187642 2.592095 4.761308 5.444791 42 H 5.873631 3.459973 6.132781 4.887683 2.128966 43 H 2.451548 6.799509 11.102279 6.189591 6.712681 44 H 8.037816 6.371185 7.086680 4.624115 3.132391 45 H 4.431610 8.669650 12.663315 7.057676 7.992831 46 H 4.903116 7.418981 10.158644 3.976442 6.005783 47 H 6.773649 10.826349 14.527368 8.519938 9.660968 48 H 7.111389 9.874403 12.421800 6.227064 8.113422 6 7 8 9 10 6 N 0.000000 7 N 5.093244 0.000000 8 N 6.947766 2.248899 0.000000 9 N 7.609872 10.680640 12.642999 0.000000 10 C 3.224694 2.979996 4.502921 10.372259 0.000000 11 C 2.493754 4.459138 5.942722 10.045716 1.559517 12 C 3.568258 2.435993 3.608313 10.405419 1.545851 13 C 4.668203 3.413892 4.411623 11.817393 1.534907 14 C 3.027297 5.387656 7.030846 10.102365 2.553247 15 C 1.294893 4.904332 6.495958 8.865637 2.559134 16 C 5.508123 4.296577 4.685400 12.907907 2.568486 17 C 5.502000 3.690970 4.730416 12.220627 2.550361 18 C 1.380568 6.006327 7.749507 6.860022 4.441395 19 C 6.838265 5.214116 5.233272 14.207328 3.858551 20 C 6.834365 4.712666 5.270066 13.576134 3.841790 21 C 6.039763 2.196551 1.321868 12.233333 3.608790 22 C 2.310578 6.499941 7.949303 7.762345 4.818607 23 C 7.385858 5.360431 5.483186 14.486432 4.323989 24 C 2.459530 6.715451 8.589132 5.385710 5.549953 25 C 6.396190 1.319570 1.353749 11.705481 4.131705 26 C 3.743325 7.901505 9.662924 4.826436 6.836980 27 C 2.835624 6.502124 8.557064 4.827241 5.604647 28 C 4.877912 8.754203 10.581162 3.505928 7.933843 29 C 4.218917 7.509909 9.578006 3.506099 6.895714 30 C 5.071038 8.581815 10.544943 2.591169 7.962276 31 C 6.470540 9.713737 11.681353 1.157571 9.283578 32 H 3.325162 4.971254 6.098583 10.933561 2.140046 33 H 2.951568 2.743600 4.155599 9.429251 2.160036 34 H 4.047400 3.307180 3.916460 11.086055 2.190179 35 H 2.800494 5.296382 7.178644 9.321593 2.831434 36 H 4.063903 5.512400 6.991759 11.066390 2.771021 37 H 3.260274 6.391633 7.987796 10.147486 3.500365 38 H 3.788423 1.936388 4.070613 9.705302 1.941835 39 H 5.285128 3.541969 4.966307 11.529371 2.717363 40 H 7.564627 6.049085 5.785880 15.040524 4.718575 41 H 7.581912 5.288360 5.856390 13.996058 4.713670 42 H 6.386404 3.225862 2.150125 12.832002 4.018090 43 H 3.353033 7.361688 8.692846 7.728325 5.838056 44 H 7.104454 2.100427 2.150101 11.873827 4.966240 45 H 4.102473 8.320241 9.925732 5.627655 7.129291 46 H 2.456166 5.747484 7.889054 5.644796 4.820568 47 H 5.842587 9.707922 11.458335 3.488538 8.913251 48 H 4.847533 7.635486 9.765576 3.488564 7.219207 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905343 3.075124 0.000000 15 C 1.508258 2.909469 3.877588 2.488722 0.000000 16 C 3.150296 3.095335 1.391945 3.818626 4.482320 17 C 3.573394 3.637199 1.393821 3.638606 4.925891 18 C 3.677313 4.447567 5.913085 4.281662 2.220236 19 C 4.428746 4.394620 2.447022 4.838471 5.817756 20 C 4.743180 4.798098 2.435651 4.690801 6.173748 21 C 4.908793 2.534343 3.634400 6.131003 5.437120 22 C 3.915862 4.591315 6.199822 4.752891 2.436931 23 C 5.063106 5.076352 2.789100 5.180179 6.522414 24 C 4.944726 5.565229 7.049321 5.337724 3.586703 25 C 5.647757 3.482864 4.230545 6.577854 6.158300 26 C 6.169476 6.707385 8.342677 6.602206 4.727623 27 C 5.224438 5.801370 7.058310 5.391854 4.123074 28 C 7.360379 7.830168 9.444397 7.679122 5.974443 29 C 6.585159 7.066767 8.326648 6.662283 5.506887 30 C 7.541998 7.990046 9.440543 7.708079 6.303167 31 C 8.921022 9.314748 10.743320 9.019256 7.718508 32 H 1.092440 2.818183 2.632078 2.149123 2.107984 33 H 2.800634 1.090878 3.464901 4.150949 2.584252 34 H 2.763593 1.088427 2.829353 4.234778 3.124243 35 H 2.166123 4.184950 3.545937 1.089664 2.747351 36 H 2.173305 4.243528 2.706224 1.091575 3.444015 37 H 2.164022 4.701772 4.015474 1.092057 2.717030 38 H 3.226268 2.421533 2.732422 3.781761 3.762082 39 H 3.769769 3.874671 2.128795 3.657331 4.961781 40 H 5.135174 5.076599 3.422168 5.610715 6.452114 41 H 5.629612 5.706797 3.420859 5.400939 7.035442 42 H 5.100004 2.872166 3.948712 6.410265 5.617556 43 H 4.949696 5.471043 7.202028 5.791732 3.495944 44 H 6.495760 4.466433 5.026117 7.293365 6.997892 45 H 6.352798 6.890041 8.610558 6.900605 4.854691 46 H 4.573727 5.193864 6.211210 4.641278 3.716936 47 H 8.298168 8.735732 10.428535 8.649586 6.869482 48 H 7.048106 7.491033 8.572908 6.996038 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635553 6.828705 0.000000 19 C 1.381782 2.781440 7.992513 0.000000 20 C 2.750847 1.389691 8.159566 2.421535 0.000000 21 C 3.770500 4.311555 6.817421 4.527869 4.993288 22 C 6.655324 7.304531 1.365201 8.002901 8.564823 23 C 2.360044 2.382020 8.644633 1.383888 1.382866 24 C 7.911175 7.809531 1.474491 9.261423 9.175907 25 C 4.891829 4.334060 7.260570 5.559494 5.060108 26 C 9.121531 9.165380 2.508652 10.484653 10.527530 27 C 8.106994 7.588380 2.483274 9.410398 8.960085 28 C 10.315373 10.158972 3.777489 11.672017 11.535144 29 C 9.426503 8.755972 3.761400 10.713402 10.118196 30 C 10.455569 9.979246 4.268880 11.779454 11.353143 31 C 11.805028 11.200669 5.702460 13.114980 12.565603 32 H 2.729759 3.852401 4.308330 3.955258 4.813371 33 H 4.129989 4.489636 3.627352 5.458383 5.741182 34 H 2.885652 4.120925 4.780974 4.156791 5.109409 35 H 4.551889 3.852903 4.097882 5.573234 5.002583 36 H 3.361459 3.016053 5.347722 4.144450 3.856199 37 H 4.532266 4.639133 4.297081 5.493838 5.581721 38 H 4.018283 2.897631 4.945046 5.073148 4.216854 39 H 3.347143 1.082491 6.631348 3.863882 2.145305 40 H 2.150119 3.863748 8.637183 1.082366 3.407048 41 H 3.833835 2.163779 8.934048 3.395327 1.083100 42 H 3.711043 4.810467 7.082763 4.396768 5.373090 43 H 7.575005 8.343796 2.209195 8.910962 9.590538 44 H 5.775725 4.881610 7.971069 6.339184 5.513347 45 H 9.244682 9.555647 2.738129 10.608542 10.890620 46 H 7.344179 6.628510 2.670668 8.604232 7.989997 47 H 11.246506 11.188679 4.651204 12.611139 12.563062 48 H 9.763970 8.836350 4.628265 10.997775 10.167133 21 22 23 24 25 21 C 0.000000 22 C 6.880881 0.000000 23 C 5.064746 8.843791 0.000000 24 C 7.802405 2.535992 9.801303 0.000000 25 C 2.091251 7.685079 5.607164 7.945038 0.000000 26 C 8.860876 3.022856 11.099307 1.399540 9.080940 27 C 7.936922 3.768114 9.760556 1.398756 7.720787 28 C 9.888880 4.404175 12.203765 2.419884 9.896064 29 C 9.067354 4.948842 10.994793 2.420110 8.659573 30 C 9.985170 5.207663 12.159767 2.794542 9.706992 31 C 11.210775 6.617581 13.435051 4.228139 10.781612 32 H 4.949315 4.215003 4.827124 5.691298 6.038658 33 H 3.193507 3.840122 6.118094 4.646411 3.874326 34 H 2.645573 4.612654 5.095273 6.041836 4.138873 35 H 6.409972 4.863154 5.732586 4.903150 6.530399 36 H 6.161549 5.777409 4.325793 6.400521 6.584970 37 H 7.010134 4.625235 5.933965 5.362578 7.595328 38 H 3.695426 5.686320 5.117746 5.629192 3.157137 39 H 4.696109 7.296678 3.367186 7.442472 4.277540 40 H 5.036455 8.496866 2.160049 9.970534 6.306225 41 H 5.777071 9.441125 2.140363 9.854976 5.525611 42 H 1.080579 6.939728 5.169976 8.183563 3.150172 43 H 7.619133 1.079313 9.814898 2.940431 8.493801 44 H 3.135821 8.508937 6.193649 8.515300 1.080719 45 H 9.031206 2.725889 11.340425 2.160181 9.479258 46 H 7.315965 4.032309 8.856791 2.142824 6.987217 47 H 10.751162 5.063623 13.193136 3.402070 10.820822 48 H 9.376568 5.889392 11.147957 3.402579 8.737033 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433597 32 H 6.806131 6.143109 8.073154 7.520612 8.388540 33 H 5.737255 4.932223 6.831461 6.168683 7.020060 34 H 7.075936 6.484077 8.289746 7.789301 8.607769 35 H 6.228309 4.705050 7.171079 5.889966 7.028755 36 H 7.682928 6.378085 8.743779 7.617231 8.718023 37 H 6.505399 5.570945 7.606631 6.820870 7.747006 38 H 6.959876 5.265404 7.809292 6.338750 7.541581 39 H 8.828290 7.042228 9.714168 8.117308 9.400662 40 H 11.134266 10.228535 12.370588 11.558890 12.568307 41 H 11.231721 9.510586 12.167541 10.591812 11.879275 42 H 9.171322 8.481633 10.279556 9.667468 10.508218 43 H 2.911880 4.308461 4.245222 5.306974 5.283363 44 H 9.651492 8.140613 10.355521 8.957916 10.039967 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339548 3.261681 0.000000 34 H 9.971860 2.607914 1.776995 0.000000 35 H 8.275506 3.056800 4.260258 4.741858 0.000000 36 H 10.002425 2.497678 4.720033 4.531779 1.773557 37 H 9.062063 2.474147 4.856494 4.875066 1.772128 38 H 8.709912 4.038314 2.607906 3.470408 3.481992 39 H 10.552848 4.316422 4.532601 4.583830 3.554008 40 H 13.930748 4.477550 6.132898 4.634453 6.440741 41 H 13.029222 5.793661 6.596469 6.110000 5.567780 42 H 11.780167 4.913369 3.572583 2.544422 6.844831 43 H 6.622369 5.148463 4.681876 5.396945 5.917533 44 H 11.017114 6.969698 4.771452 5.190998 7.127662 45 H 4.579729 6.834844 5.941239 7.096668 6.686524 46 H 4.594104 5.578122 4.441586 5.976189 3.856651 47 H 2.673828 8.949026 7.719988 9.129526 8.186904 48 H 2.673286 8.049716 6.655210 8.309904 6.110470 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983810 4.816394 0.000000 39 H 3.172096 4.713891 2.411615 0.000000 40 H 4.945615 6.135917 6.050695 4.946158 0.000000 41 H 4.526584 6.290890 4.766486 2.496797 4.293170 42 H 6.431068 7.187086 4.525688 5.368877 4.686253 43 H 6.811413 5.584025 6.681890 8.356999 9.336783 44 H 7.267916 8.342355 3.680392 4.659981 7.120869 45 H 7.986525 6.708147 7.486732 9.330522 11.168756 46 H 5.554944 4.968837 4.350269 6.025463 9.475626 47 H 9.725697 8.515235 8.840248 10.770701 13.271326 48 H 7.866918 7.239239 6.419554 8.091014 11.901752 41 42 43 44 45 41 H 0.000000 42 H 6.245791 0.000000 43 H 10.485722 7.604752 0.000000 44 H 5.789327 4.165969 9.320101 0.000000 45 H 11.665519 9.218154 2.251065 10.132449 0.000000 46 H 8.494170 7.927881 4.779869 7.380675 4.288990 47 H 13.217098 11.093270 4.694036 11.288108 2.451716 48 H 10.537367 10.067981 6.327535 8.914983 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745645 0.0626618 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713895206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 -0.000000 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2169 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2407 725. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000000673 -0.000003317 -0.000002613 2 9 0.000000376 -0.000002582 -0.000000467 3 9 -0.000000410 0.000001662 0.000000498 4 8 -0.000000717 0.000001323 0.000000672 5 7 -0.000000260 -0.000001274 0.000003925 6 7 0.000000479 0.000000060 -0.000001779 7 7 -0.000000242 0.000000540 0.000004168 8 7 0.000000182 -0.000001092 0.000006093 9 7 -0.000000526 0.000002538 -0.000000793 10 6 0.000000265 0.000000062 0.000000277 11 6 0.000000002 -0.000000224 -0.000001723 12 6 0.000000349 -0.000001407 0.000001485 13 6 -0.000000169 0.000000598 0.000000001 14 6 -0.000000075 0.000001133 -0.000003200 15 6 0.000000186 -0.000001593 -0.000001738 16 6 0.000000049 -0.000000843 0.000000038 17 6 -0.000000342 0.000002317 0.000000894 18 6 -0.000000014 -0.000001384 -0.000002140 19 6 0.000000195 -0.000000449 0.000000092 20 6 -0.000000596 0.000002692 0.000000809 21 6 0.000000629 -0.000002050 0.000004635 22 6 0.000000749 -0.000003435 -0.000002210 23 6 -0.000000171 0.000001340 0.000000333 24 6 0.000000196 -0.000000554 -0.000001795 25 6 -0.000000391 0.000000713 0.000006086 26 6 0.000000315 -0.000001624 -0.000002092 27 6 -0.000000323 0.000001163 -0.000000910 28 6 0.000000202 -0.000000832 -0.000001698 29 6 -0.000000410 0.000002044 -0.000000943 30 6 -0.000000242 0.000001049 -0.000001267 31 6 -0.000000027 0.000001884 -0.000001188 32 1 0.000000380 -0.000001467 -0.000002293 33 1 0.000000302 -0.000001564 0.000001748 34 1 0.000000540 -0.000002849 0.000001111 35 1 -0.000000370 0.000002337 -0.000002778 36 1 -0.000000248 0.000001795 -0.000003117 37 1 -0.000000042 0.000000790 -0.000004575 38 1 -0.000000352 0.000001848 0.000002196 39 1 -0.000000585 0.000003374 0.000000996 40 1 0.000000274 -0.000001554 -0.000000312 41 1 -0.000000834 0.000004076 0.000001099 42 1 0.000000549 -0.000003299 0.000004136 43 1 0.000000886 -0.000004323 -0.000002636 44 1 -0.000000402 0.000001464 0.000006999 45 1 0.000000620 -0.000002983 -0.000002646 46 1 -0.000000396 0.000001992 -0.000000779 47 1 0.000000376 -0.000001545 -0.000002233 48 1 -0.000000633 0.000003447 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000098 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 7.78D-11 DEPred=-7.59D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.10883980D-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: 0.61259 0.38741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55822 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 -0.00000 0.00000 0.00000 3.13758 D120 -0.00270 0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.655534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737030 2.564748 2 9 0 -3.544785 -1.107367 1.738452 3 9 0 -7.011328 -1.099649 -1.401450 4 8 0 -0.866038 0.263506 -1.274673 5 7 0 -2.120283 2.042334 0.700346 6 7 0 1.542530 -1.025589 0.240074 7 7 0 -1.828672 2.733638 -0.426307 8 7 0 -3.467635 3.764066 0.718054 9 7 0 8.636047 0.981099 -1.648145 10 6 0 -1.556168 -0.220547 -0.145389 11 6 0 -0.890699 -1.571293 0.260476 12 6 0 -1.423973 0.804113 1.004503 13 6 0 -3.034901 -0.459606 -0.480262 14 6 0 -0.808294 -2.532544 -0.929238 15 6 0 0.475836 -1.395594 0.874117 16 6 0 -3.959173 -0.888797 0.467909 17 6 0 -3.520956 -0.258236 -1.770974 18 6 0 2.648817 -0.981787 1.064801 19 6 0 -5.295033 -1.111733 0.193868 20 6 0 -4.854957 -0.468483 -2.098815 21 6 0 -3.099412 2.671295 1.364271 22 6 0 2.405627 -1.334636 2.361000 23 6 0 -5.718564 -0.891595 -1.105096 24 6 0 3.945445 -0.568349 0.497396 25 6 0 -2.664465 3.753308 -0.371643 26 6 0 5.125030 -0.624081 1.248518 27 6 0 4.006338 -0.107663 -0.821914 28 6 0 6.332211 -0.226219 0.702655 29 6 0 5.208924 0.291828 -1.378942 30 6 0 6.379059 0.234961 -0.616912 31 6 0 7.627772 0.647596 -1.187570 32 1 0 -1.534381 -2.011834 1.025343 33 1 0 -0.367373 1.031256 1.152885 34 1 0 -1.840884 0.414384 1.931309 35 1 0 -0.152129 -2.126596 -1.698668 36 1 0 -1.796694 -2.698730 -1.361657 37 1 0 -0.410310 -3.496096 -0.604021 38 1 0 -1.061907 1.216714 -1.353988 39 1 0 -2.822810 0.065059 -2.532458 40 1 0 -5.975419 -1.444186 0.967216 41 1 0 -5.224006 -0.310141 -3.104716 42 1 0 -3.501673 2.306734 2.298580 43 1 0 3.091897 -1.375230 3.193046 44 1 0 -2.689614 4.510790 -1.142060 45 1 0 5.107747 -0.987321 2.269371 46 1 0 3.094600 -0.066045 -1.404036 47 1 0 7.240191 -0.273833 1.292372 48 1 0 5.246051 0.648946 -2.401597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418656 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621138 4.258392 6.295939 0.000000 5 N 5.098841 3.609361 6.181579 2.939057 0.000000 6 N 2.557018 5.304017 8.710256 3.123688 4.800020 7 N 5.965140 4.731231 6.519579 2.783513 1.353619 8 N 7.173624 4.977753 6.380108 4.795121 2.186329 9 N 9.344851 12.814187 15.787042 9.536458 11.060753 10 C 3.868208 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690255 2.947928 6.374280 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913771 14 C 3.907570 4.078736 6.383870 2.817900 5.030544 15 C 1.746421 4.122565 7.830926 3.028289 4.311539 16 C 5.224237 1.354168 3.585332 3.732543 3.468007 17 C 6.263105 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231395 9.970692 4.402057 5.658838 19 C 6.523391 2.334337 2.343256 4.864555 4.503743 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974323 3.823173 6.096910 4.213007 1.339807 22 C 1.715954 5.987205 10.143485 5.145480 5.886047 23 C 7.484984 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611459 11.132779 5.194476 6.606808 25 C 7.101046 5.371557 6.595977 4.028464 2.091107 26 C 4.702330 8.697086 12.431399 6.561037 7.739820 27 C 4.972724 8.035816 11.077403 4.907423 6.668976 28 C 6.075434 9.970173 13.536623 7.480939 8.751628 29 C 6.288948 9.396985 12.299239 6.075923 7.816968 30 C 6.760021 10.287481 13.479582 7.274949 8.788661 31 C 8.189623 11.681932 14.744553 8.502936 10.026669 32 H 2.768345 2.316961 6.059567 3.303624 4.109158 33 H 3.302319 3.874602 7.430176 2.594445 2.073587 34 H 3.426743 2.292640 6.335066 3.354312 2.059989 35 H 4.375195 4.935862 6.942014 2.530222 5.197006 36 H 4.777785 3.898581 5.454453 3.106208 5.180179 37 H 3.805491 4.584555 7.067693 3.846046 5.941345 38 H 5.231076 4.596653 6.384622 0.976351 2.453996 39 H 6.480284 4.487372 4.492149 2.334601 3.854113 40 H 6.918763 2.572204 2.608139 5.835071 5.204720 41 H 8.358691 5.187642 2.592095 4.761304 5.444790 42 H 5.873644 3.460012 6.132808 4.887687 2.128966 43 H 2.451548 6.799496 11.102274 6.189606 6.712683 44 H 8.037830 6.371213 7.086714 4.624115 3.132391 45 H 4.431610 8.669636 12.663314 7.057686 7.992813 46 H 4.903115 7.418963 10.158647 3.976429 6.005721 47 H 6.773650 10.826333 14.527369 8.519942 9.660931 48 H 7.111388 9.874383 12.421804 6.227050 8.113350 6 7 8 9 10 6 N 0.000000 7 N 5.093217 0.000000 8 N 6.947734 2.248898 0.000000 9 N 7.609872 10.680572 12.642900 0.000000 10 C 3.224686 2.979997 4.502930 10.372245 0.000000 11 C 2.493754 4.459137 5.942730 10.045717 1.559517 12 C 3.568235 2.435994 3.608314 10.405377 1.545851 13 C 4.668200 3.413899 4.411646 11.817386 1.534907 14 C 3.027306 5.387652 7.030858 10.102381 2.553246 15 C 1.294893 4.904326 6.495953 8.865637 2.559134 16 C 5.508117 4.296591 4.685436 12.907895 2.568487 17 C 5.502003 3.690971 4.730436 12.220628 2.550360 18 C 1.380567 6.006305 7.749474 6.860023 4.441391 19 C 6.838262 5.214131 5.233314 14.207320 3.858552 20 C 6.834369 4.712670 5.270093 13.576139 3.841790 21 C 6.039734 2.196551 1.321868 12.233250 3.608798 22 C 2.310579 6.499940 7.949292 7.762345 4.818610 23 C 7.385859 5.360441 5.483223 14.486433 4.323989 24 C 2.459530 6.715414 8.589079 5.385711 5.549945 25 C 6.396160 1.319570 1.353749 11.705391 4.131711 26 C 3.743325 7.901474 9.662874 4.826437 6.836975 27 C 2.835623 6.502065 8.556989 4.827242 5.604632 28 C 4.877912 8.754161 10.581097 3.505928 7.933835 29 C 4.218916 7.509841 9.577918 3.506099 6.895698 30 C 5.071038 8.581757 10.544861 2.591169 7.962263 31 C 6.470540 9.713672 11.681261 1.157571 9.283564 32 H 3.325162 4.971258 6.098600 10.933562 2.140047 33 H 2.951536 2.743601 4.155593 9.429202 2.160037 34 H 4.047380 3.307180 3.916462 11.086015 2.190177 35 H 2.800501 5.296374 7.178651 9.321607 2.831435 36 H 4.063909 5.512397 6.991779 11.066403 2.771020 37 H 3.260289 6.391629 7.987808 10.147514 3.500365 38 H 3.788410 1.936383 4.070613 9.705275 1.941835 39 H 5.285133 3.541963 4.966315 11.529377 2.717361 40 H 7.564622 6.049101 5.785927 15.040513 4.718576 41 H 7.581919 5.288361 5.856413 13.996070 4.713669 42 H 6.386376 3.225862 2.150125 12.831920 4.018099 43 H 3.353033 7.361693 8.692837 7.728325 5.838061 44 H 7.104423 2.100427 2.150102 11.873729 4.966246 45 H 4.102473 8.320224 9.925696 5.627656 7.129290 46 H 2.456165 5.747415 7.888976 5.644797 4.820550 47 H 5.842587 9.707885 11.458273 3.488539 8.913245 48 H 4.847532 7.635406 9.765476 3.488565 7.219188 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075131 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818634 4.482316 17 C 3.573396 3.637196 1.393821 3.638616 4.925894 18 C 3.677313 4.447550 5.913083 4.281666 2.220235 19 C 4.428746 4.394622 2.447022 4.838481 5.817753 20 C 4.743182 4.798096 2.435651 4.690814 6.173751 21 C 4.908801 2.534343 3.634419 6.131015 5.437116 22 C 3.915862 4.591314 6.199822 4.752888 2.436931 23 C 5.063108 5.076351 2.789100 5.180192 6.522414 24 C 4.944726 5.565201 7.049317 5.337732 3.586703 25 C 5.647761 3.482865 4.230563 6.577859 6.158295 26 C 6.169476 6.707364 8.342674 6.602212 4.727623 27 C 5.224438 5.801328 7.058303 5.391869 4.123073 28 C 7.360379 7.830140 9.444393 7.679130 5.974443 29 C 6.585159 7.066723 8.326640 6.662300 5.506886 30 C 7.541998 7.990008 9.440537 7.708092 6.303167 31 C 8.921023 9.314707 10.743313 9.019271 7.718508 32 H 1.092440 2.818188 2.632075 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150942 2.584243 34 H 2.763594 1.088427 2.829347 4.234780 3.124238 35 H 2.166123 4.184946 3.545947 1.089664 2.747349 36 H 2.173305 4.243529 2.706232 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717031 38 H 3.226266 2.421531 2.732426 3.781755 3.762082 39 H 3.769772 3.874666 2.128794 3.657339 4.961786 40 H 5.135174 5.076603 3.422168 5.610725 6.452109 41 H 5.629615 5.706793 3.420859 5.400953 7.035447 42 H 5.100015 2.872167 3.948731 6.410282 5.617553 43 H 4.949695 5.471046 7.202029 5.791727 3.495944 44 H 6.495763 4.466434 5.026135 7.293368 6.997886 45 H 6.352798 6.890029 8.610556 6.900606 4.854691 46 H 4.573727 5.193817 6.211202 4.641297 3.716935 47 H 8.298168 8.735707 10.428531 8.649593 6.869483 48 H 7.048106 7.490982 8.572898 6.996058 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635546 6.828708 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770531 4.311567 6.817392 4.527902 4.993306 22 C 6.655317 7.304535 1.365201 8.002894 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911166 7.809534 1.474491 9.261416 9.175911 25 C 4.891856 4.334074 7.260542 5.559525 5.060128 26 C 9.121523 9.165383 2.508652 10.484647 10.527534 27 C 8.106984 7.588382 2.483274 9.410392 8.960090 28 C 10.315363 10.158975 3.777489 11.672010 11.535148 29 C 9.426492 8.755974 3.761400 10.713396 10.118201 30 C 10.455559 9.979248 4.268880 11.779447 11.353148 31 C 11.805016 11.200671 5.702460 13.114973 12.565608 32 H 2.729755 3.852398 4.308330 3.955254 4.813368 33 H 4.129991 4.489636 3.627328 5.458384 5.741182 34 H 2.885648 4.120917 4.780957 4.156787 5.109401 35 H 4.551899 3.852920 4.097884 5.573248 5.002603 36 H 3.361471 3.016062 5.347725 4.144466 3.856212 37 H 4.532270 4.639141 4.297090 5.493845 5.581731 38 H 4.018288 2.897633 4.945041 5.073153 4.216856 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637175 1.082366 3.407048 41 H 3.833835 2.163779 8.934055 3.395327 1.083100 42 H 3.711075 4.810479 7.082733 4.396803 5.373107 43 H 7.574998 8.343800 2.209195 8.910954 9.590540 44 H 5.775753 4.881627 7.971041 6.339218 5.513370 45 H 9.244675 9.555651 2.738129 10.608536 10.890624 46 H 7.344168 6.628511 2.670668 8.604226 7.990001 47 H 11.246497 11.188683 4.651205 12.611132 12.563066 48 H 9.763958 8.836350 4.628265 10.997768 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880872 0.000000 23 C 5.064772 8.843788 0.000000 24 C 7.802357 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607192 7.944990 0.000000 26 C 8.860832 3.022856 11.099306 1.399540 9.080897 27 C 7.936857 3.768114 9.760556 1.398756 7.720716 28 C 9.888824 4.404176 12.203765 2.419884 9.896006 29 C 9.067278 4.948842 10.994794 2.420110 8.659489 30 C 9.985099 5.207663 12.159767 2.794542 9.706917 31 C 11.210697 6.617582 13.435051 4.228139 10.781527 32 H 4.949332 4.215002 4.827121 5.691298 6.038669 33 H 3.193501 3.840119 6.118095 4.646375 3.874324 34 H 2.645575 4.612653 5.095266 6.041811 4.138875 35 H 6.409978 4.863149 5.732604 4.903156 6.530398 36 H 6.161568 5.777406 4.325809 6.400528 6.584979 37 H 7.010146 4.625231 5.933975 5.362595 7.595332 38 H 3.695424 5.686328 5.117750 5.629179 3.157135 39 H 4.696112 7.296686 3.367186 7.442479 4.277544 40 H 5.036492 8.496856 2.160049 9.970524 6.306259 41 H 5.777084 9.441130 2.140363 9.854984 5.525628 42 H 1.080579 6.939716 5.170002 8.183516 3.150172 43 H 7.619126 1.079313 9.814895 2.940430 8.493799 44 H 3.135821 8.508932 6.193680 8.515250 1.080719 45 H 9.031175 2.725890 11.340423 2.160180 9.479230 46 H 7.315896 4.032308 8.856791 2.142823 6.987139 47 H 10.751109 5.063624 13.193136 3.402070 10.820768 48 H 9.376482 5.889392 11.147958 3.402579 8.736936 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737227 4.932171 6.831426 6.168630 7.020015 34 H 7.075915 6.484040 8.289720 7.789261 8.607734 35 H 6.228312 4.705065 7.171085 5.889983 7.028767 36 H 7.682932 6.378097 8.743786 7.617245 8.718034 37 H 6.505411 5.570973 7.606648 6.820900 7.747031 38 H 6.959868 5.265377 7.809279 6.338720 7.541558 39 H 8.828298 7.042233 9.714176 8.117313 9.400668 40 H 11.134257 10.228526 12.370578 11.558881 12.568298 41 H 11.231730 9.510596 12.167550 10.591822 11.879285 42 H 9.171276 8.481569 10.279499 9.667394 10.508148 43 H 2.911880 4.308461 4.245222 5.306973 5.283363 44 H 9.651447 8.140539 10.355460 8.957827 10.039886 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339500 3.261682 0.000000 34 H 9.971822 2.607921 1.776995 0.000000 35 H 8.275520 3.056800 4.260248 4.741856 0.000000 36 H 10.002437 2.497680 4.720029 4.531782 1.773557 37 H 9.062090 2.474146 4.856488 4.875068 1.772128 38 H 8.709886 4.038313 2.607909 3.470406 3.481986 39 H 10.552854 4.316420 4.532600 4.583821 3.554024 40 H 13.930738 4.477546 6.132900 4.634450 6.440755 41 H 13.029233 5.793658 6.596468 6.109991 5.567802 42 H 11.780090 4.913390 3.572575 2.544424 6.844841 43 H 6.622370 5.148461 4.681878 5.396947 5.917527 44 H 11.017023 6.969708 4.771450 5.191000 7.127660 45 H 4.579729 6.834844 5.941223 7.096657 6.686522 46 H 4.594104 5.578122 4.441528 5.976148 3.856673 47 H 2.673828 8.949027 7.719958 9.129503 8.186907 48 H 2.673286 8.049716 6.655151 8.309858 6.110491 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983801 4.816390 0.000000 39 H 3.172099 4.713899 2.411613 0.000000 40 H 4.945632 6.135923 6.050700 4.946158 0.000000 41 H 4.526597 6.290902 4.766487 2.496798 4.293170 42 H 6.431093 7.187103 4.525688 5.368881 4.686294 43 H 6.811409 5.584018 6.681900 8.357008 9.336771 44 H 7.267923 8.342358 3.680391 4.659987 7.120906 45 H 7.986525 6.708151 7.486731 9.330530 11.168746 46 H 5.554960 4.968870 4.350233 6.025467 9.475618 47 H 9.725702 8.515249 8.840237 10.770708 13.271315 48 H 7.866935 7.239273 6.419516 8.091018 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245804 0.000000 43 H 10.485727 7.604741 0.000000 44 H 5.789347 4.165970 9.320099 0.000000 45 H 11.665526 9.218121 2.251066 10.132419 0.000000 46 H 8.494180 7.927815 4.779868 7.380594 4.288990 47 H 13.217107 11.093215 4.694037 11.288052 2.451717 48 H 10.537378 10.067899 6.327535 8.914878 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714252813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2527 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2828 2638. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000707 -0.000003539 -0.000002515 2 9 0.000000471 -0.000002526 -0.000000512 3 9 -0.000000377 0.000001663 0.000000482 4 8 -0.000000380 0.000001671 0.000000693 5 7 -0.000000131 -0.000001204 0.000003849 6 7 0.000000260 -0.000000362 -0.000001696 7 7 0.000000085 0.000000525 0.000004226 8 7 0.000000179 -0.000001351 0.000006170 9 7 -0.000000437 0.000002510 -0.000000855 10 6 -0.000000040 0.000000134 0.000000206 11 6 0.000000062 -0.000000394 -0.000001798 12 6 0.000000306 -0.000001420 0.000001568 13 6 -0.000000268 0.000000534 0.000000230 14 6 -0.000000150 0.000001185 -0.000003209 15 6 0.000000347 -0.000001158 -0.000001814 16 6 0.000000155 -0.000000795 -0.000000068 17 6 -0.000000348 0.000002297 0.000000861 18 6 0.000000015 -0.000001450 -0.000002131 19 6 0.000000269 -0.000000466 0.000000155 20 6 -0.000000543 0.000002710 0.000000734 21 6 0.000000358 -0.000001905 0.000004533 22 6 0.000000713 -0.000003175 -0.000002221 23 6 -0.000000314 0.000001310 0.000000343 24 6 0.000000200 -0.000000580 -0.000001722 25 6 -0.000000519 0.000000613 0.000006113 26 6 0.000000467 -0.000001555 -0.000002072 27 6 -0.000000201 0.000001253 -0.000001182 28 6 0.000000190 -0.000000765 -0.000001946 29 6 -0.000000259 0.000002006 -0.000000790 30 6 -0.000000175 0.000001043 -0.000001317 31 6 -0.000000469 0.000001806 -0.000000948 32 1 0.000000351 -0.000001495 -0.000002240 33 1 0.000000301 -0.000001610 0.000001664 34 1 0.000000505 -0.000002765 0.000001147 35 1 -0.000000386 0.000002315 -0.000002748 36 1 -0.000000253 0.000001792 -0.000003112 37 1 -0.000000051 0.000000793 -0.000004573 38 1 -0.000000357 0.000001803 0.000002092 39 1 -0.000000671 0.000003371 0.000000975 40 1 0.000000272 -0.000001565 -0.000000295 41 1 -0.000000841 0.000004079 0.000001069 42 1 0.000000548 -0.000003305 0.000004147 43 1 0.000000911 -0.000004313 -0.000002591 44 1 -0.000000410 0.000001427 0.000007025 45 1 0.000000616 -0.000002974 -0.000002582 46 1 -0.000000385 0.000001981 -0.000000780 47 1 0.000000340 -0.000001559 -0.000002193 48 1 -0.000000663 0.000003412 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007025 RMS 0.000001921 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 0.000000056 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -5.41D-11 DEPred=-2.66D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.71899520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11238 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 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2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13180 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.937437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750014 -1.736980 2.564755 2 9 0 -3.544793 -1.107379 1.738437 3 9 0 -7.011308 -1.099659 -1.401495 4 8 0 -0.866030 0.263551 -1.274646 5 7 0 -2.120317 2.042333 0.700389 6 7 0 1.542540 -1.025581 0.240070 7 7 0 -1.828709 2.733660 -0.426251 8 7 0 -3.467717 3.764028 0.718100 9 7 0 8.636078 0.981002 -1.648183 10 6 0 -1.556167 -0.220525 -0.145377 11 6 0 -0.890691 -1.571273 0.260475 12 6 0 -1.423990 0.804119 1.004531 13 6 0 -3.034895 -0.459592 -0.480265 14 6 0 -0.808281 -2.532512 -0.929248 15 6 0 0.475844 -1.395570 0.874117 16 6 0 -3.959173 -0.888800 0.467892 17 6 0 -3.520940 -0.258214 -1.770980 18 6 0 2.648826 -0.981769 1.064799 19 6 0 -5.295028 -1.111745 0.193837 20 6 0 -4.854936 -0.468468 -2.098835 21 6 0 -3.099475 2.671257 1.364307 22 6 0 2.405631 -1.334594 2.361003 23 6 0 -5.718549 -0.891597 -1.105129 24 6 0 3.945458 -0.568351 0.497388 25 6 0 -2.664529 3.753308 -0.371584 26 6 0 5.125032 -0.624013 1.248534 27 6 0 4.006368 -0.107755 -0.821953 28 6 0 6.332217 -0.226176 0.702663 29 6 0 5.208959 0.291711 -1.378989 30 6 0 6.379081 0.234912 -0.616935 31 6 0 7.627799 0.647520 -1.187601 32 1 0 -1.534370 -2.011823 1.025339 33 1 0 -0.367394 1.031275 1.152918 34 1 0 -1.840898 0.414372 1.931331 35 1 0 -0.152118 -2.126554 -1.698674 36 1 0 -1.796680 -2.698699 -1.361668 37 1 0 -0.410292 -3.496064 -0.604039 38 1 0 -1.061913 1.216757 -1.353953 39 1 0 -2.822790 0.065095 -2.532454 40 1 0 -5.975418 -1.444211 0.967176 41 1 0 -5.223978 -0.310120 -3.104738 42 1 0 -3.501741 2.306672 2.298604 43 1 0 3.091900 -1.375181 3.193051 44 1 0 -2.689686 4.510800 -1.141990 45 1 0 5.107736 -0.987178 2.269414 46 1 0 3.094639 -0.066189 -1.404093 47 1 0 7.240187 -0.273736 1.292399 48 1 0 5.246099 0.648758 -2.401668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418661 0.000000 3 F 8.739305 4.677175 0.000000 4 O 4.621117 4.258391 6.295941 0.000000 5 N 5.098810 3.609343 6.181571 2.939059 0.000000 6 N 2.557019 5.304032 8.710255 3.123690 4.800053 7 N 5.965111 4.731216 6.519569 2.783517 1.353620 8 N 7.173596 4.977714 6.380061 4.795118 2.186329 9 N 9.344852 12.814217 15.787042 9.536473 11.060843 10 C 3.868193 2.879218 5.666505 1.409208 2.480748 11 C 2.833563 3.073082 6.359758 2.392443 3.842350 12 C 3.690227 2.947923 6.374281 2.407942 1.452772 13 C 5.022888 2.366911 4.131611 2.420321 2.913765 14 C 3.907584 4.078731 6.383857 2.817907 5.030543 15 C 1.746421 4.122575 7.830927 3.028282 4.311544 16 C 5.224240 1.354168 3.585332 3.732543 3.467994 17 C 6.263098 3.610770 3.609324 2.750842 3.655397 18 C 2.534896 6.231412 9.970693 4.402050 5.658862 19 C 6.523397 2.334337 2.343256 4.864556 4.503731 20 C 7.400923 4.104794 2.352578 4.138418 4.649507 21 C 5.974294 3.823136 6.096877 4.213003 1.339807 22 C 1.715954 5.987217 10.143488 5.145463 5.886042 23 C 7.484987 3.585756 1.342516 4.990996 4.981477 24 C 3.981277 7.611480 11.132780 5.194477 6.606853 25 C 7.101017 5.371529 6.595945 4.028464 2.091107 26 C 4.702330 8.697098 12.431397 6.561024 7.739829 27 C 4.972726 8.035850 11.077407 4.907450 6.669084 28 C 6.075434 9.970190 13.536622 7.480932 8.751655 29 C 6.288950 9.397020 12.299242 6.075951 7.817083 30 C 6.760022 10.287507 13.479582 7.274960 8.788736 31 C 8.189624 11.681960 14.744553 8.502949 10.026753 32 H 2.768349 2.316965 6.059572 3.303624 4.109149 33 H 3.302290 3.874602 7.430176 2.594438 2.073587 34 H 3.426714 2.292639 6.335074 3.354311 2.059988 35 H 4.375207 4.935858 6.941996 2.530231 5.197011 36 H 4.777797 3.898570 5.454435 3.106220 5.180174 37 H 3.805515 4.584552 7.067680 3.846052 5.941343 38 H 5.231052 4.596648 6.384618 0.976351 2.454000 39 H 6.480273 4.487371 4.492149 2.334603 3.854116 40 H 6.918772 2.572204 2.608139 5.835071 5.204706 41 H 8.358688 5.187642 2.592095 4.761307 5.444789 42 H 5.873617 3.459968 6.132772 4.887681 2.128966 43 H 2.451548 6.799509 11.102279 6.189586 6.712673 44 H 8.037801 6.371186 7.086679 4.624116 3.132391 45 H 4.431610 8.669639 12.663311 7.057660 7.992780 46 H 4.903118 7.419005 10.158653 3.976479 6.005870 47 H 6.773649 10.826344 14.527366 8.519928 9.660937 48 H 7.111391 9.874425 12.421809 6.227093 8.113501 6 7 8 9 10 6 N 0.000000 7 N 5.093250 0.000000 8 N 6.947773 2.248899 0.000000 9 N 7.609872 10.680668 12.643036 0.000000 10 C 3.224697 2.979997 4.502919 10.372268 0.000000 11 C 2.493754 4.459139 5.942720 10.045715 1.559517 12 C 3.568263 2.435993 3.608313 10.405438 1.545851 13 C 4.668205 3.413893 4.411619 11.817400 1.534907 14 C 3.027294 5.387657 7.030844 10.102354 2.553247 15 C 1.294893 4.904331 6.495958 8.865636 2.559134 16 C 5.508126 4.296579 4.685397 12.907915 2.568487 17 C 5.502001 3.690970 4.730410 12.220631 2.550361 18 C 1.380567 6.006327 7.749509 6.860023 4.441395 19 C 6.838267 5.214118 5.233267 14.207334 3.858551 20 C 6.834366 4.712666 5.270059 13.576137 3.841790 21 C 6.039770 2.196551 1.321868 12.233366 3.608787 22 C 2.310578 6.499932 7.949296 7.762346 4.818603 23 C 7.385860 5.360432 5.483179 14.486437 4.323989 24 C 2.459530 6.715459 8.589144 5.385710 5.549956 25 C 6.396197 1.319570 1.353749 11.705516 4.131705 26 C 3.743328 7.901480 9.662898 4.826436 6.836974 27 C 2.835621 6.502180 8.557127 4.827241 5.604665 28 C 4.877914 8.754187 10.581147 3.505928 7.933840 29 C 4.218915 7.509966 9.578073 3.506099 6.895732 30 C 5.071038 8.581836 10.544971 2.591169 7.962283 31 C 6.470540 9.713762 11.681387 1.157572 9.283586 32 H 3.325161 4.971253 6.098580 10.933560 2.140046 33 H 2.951575 2.743598 4.155600 9.429273 2.160037 34 H 4.047404 3.307180 3.916461 11.086072 2.190178 35 H 2.800488 5.296385 7.178645 9.321579 2.831436 36 H 4.063899 5.512400 6.991755 11.066378 2.771020 37 H 3.260271 6.391634 7.987793 10.147471 3.500365 38 H 3.788425 1.936390 4.070613 9.705317 1.941835 39 H 5.285127 3.541968 4.966301 11.529374 2.717361 40 H 7.564630 6.049086 5.785876 15.040531 4.718576 41 H 7.581912 5.288359 5.856383 13.996060 4.713670 42 H 6.386410 3.225862 2.150125 12.832036 4.018087 43 H 3.353033 7.361679 8.692838 7.728327 5.838053 44 H 7.104460 2.100426 2.150102 11.873863 4.966240 45 H 4.102479 8.320187 9.925670 5.627654 7.129276 46 H 2.456159 5.747581 7.889156 5.644797 4.820600 47 H 5.842590 9.707887 11.458297 3.488538 8.913242 48 H 4.847529 7.635574 9.765677 3.488565 7.219233 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905343 3.075125 0.000000 15 C 1.508259 2.909469 3.877589 2.488722 0.000000 16 C 3.150297 3.095336 1.391945 3.818626 4.482321 17 C 3.573394 3.637199 1.393821 3.638608 4.925891 18 C 3.677313 4.447568 5.913086 4.281661 2.220235 19 C 4.428746 4.394621 2.447022 4.838470 5.817757 20 C 4.743181 4.798098 2.435651 4.690802 6.173749 21 C 4.908791 2.534342 3.634396 6.131001 5.437120 22 C 3.915862 4.591308 6.199820 4.752893 2.436930 23 C 5.063107 5.076353 2.789100 5.180180 6.522416 24 C 4.944726 5.565235 7.049324 5.337720 3.586704 25 C 5.647757 3.482864 4.230545 6.577855 6.158300 26 C 6.169479 6.707368 8.342673 6.602220 4.727625 27 C 5.224435 5.801409 7.058323 5.391828 4.123072 28 C 7.360381 7.830158 9.444395 7.679130 5.974445 29 C 6.585156 7.066806 8.326662 6.662258 5.506886 30 C 7.541998 7.990061 9.440549 7.708070 6.303167 31 C 8.921022 9.314765 10.743327 9.019246 7.718508 32 H 1.092440 2.818181 2.632079 2.149123 2.107984 33 H 2.800634 1.090878 3.464901 4.150949 2.584252 34 H 2.763592 1.088427 2.829353 4.234777 3.124242 35 H 2.166123 4.184951 3.545939 1.089664 2.747348 36 H 2.173305 4.243528 2.706224 1.091575 3.444015 37 H 2.164022 4.701772 4.015473 1.092057 2.717031 38 H 3.226267 2.421532 2.732423 3.781761 3.762079 39 H 3.769769 3.874669 2.128794 3.657332 4.961779 40 H 5.135175 5.076601 3.422168 5.610715 6.452116 41 H 5.629613 5.706796 3.420860 5.400941 7.035443 42 H 5.100000 2.872166 3.948705 6.410261 5.617556 43 H 4.949696 5.471036 7.202026 5.791734 3.495944 44 H 6.495760 4.466433 5.026117 7.293366 6.997891 45 H 6.352804 6.890001 8.610547 6.900634 4.854695 46 H 4.573720 5.193931 6.211233 4.641230 3.716932 47 H 8.298172 8.735709 10.428529 8.649603 6.869485 48 H 7.048101 7.491089 8.572928 6.996000 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635555 6.828704 0.000000 19 C 1.381782 2.781440 7.992515 0.000000 20 C 2.750847 1.389691 8.159565 2.421535 0.000000 21 C 3.770496 4.311549 6.817424 4.527864 4.993282 22 C 6.655324 7.304528 1.365202 8.002901 8.564822 23 C 2.360044 2.382020 8.644634 1.383888 1.382866 24 C 7.911179 7.809532 1.474491 9.261426 9.175908 25 C 4.891828 4.334057 7.260571 5.559493 5.060106 26 C 9.121528 9.165375 2.508653 10.484651 10.527527 27 C 8.107007 7.588390 2.483275 9.410409 8.960092 28 C 10.315371 10.158969 3.777490 11.672016 11.535142 29 C 9.426517 8.755982 3.761400 10.713413 10.118203 30 C 10.455576 9.979249 4.268880 11.779459 11.353145 31 C 11.805035 11.200673 5.702460 13.114985 12.565606 32 H 2.729761 3.852402 4.308330 3.955260 4.813373 33 H 4.129991 4.489635 3.627354 5.458384 5.741182 34 H 2.885654 4.120925 4.780974 4.156794 5.109410 35 H 4.551890 3.852906 4.097878 5.573235 5.002587 36 H 3.361458 3.016053 5.347720 4.144449 3.856200 37 H 4.532264 4.639133 4.297081 5.493836 5.581721 38 H 4.018283 2.897631 4.945044 5.073149 4.216854 39 H 3.347142 1.082491 6.631345 3.863881 2.145305 40 H 2.150119 3.863748 8.637185 1.082366 3.407048 41 H 3.833835 2.163779 8.934047 3.395327 1.083101 42 H 3.711036 4.810459 7.082767 4.396759 5.373081 43 H 7.575004 8.343793 2.209195 8.910962 9.590537 44 H 5.775725 4.881609 7.971070 6.339184 5.513345 45 H 9.244673 9.555638 2.738131 10.608536 10.890615 46 H 7.344200 6.628527 2.670668 8.604248 7.990009 47 H 11.246501 11.188673 4.651205 12.611135 12.563057 48 H 9.763989 8.836365 4.628265 10.997790 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880875 0.000000 23 C 5.064740 8.843790 0.000000 24 C 7.802416 2.535993 9.801305 0.000000 25 C 2.091250 7.685071 5.607162 7.945048 0.000000 26 C 8.860853 3.022855 11.099305 1.399540 9.080913 27 C 7.936980 3.768117 9.760564 1.398756 7.720849 28 C 9.888868 4.404175 12.203764 2.419884 9.896047 29 C 9.067414 4.948844 10.994801 2.420110 8.659638 30 C 9.985195 5.207664 12.159770 2.794542 9.707018 31 C 11.210805 6.617583 13.435055 4.228139 10.781643 32 H 4.949312 4.215003 4.827126 5.691298 6.038657 33 H 3.193508 3.840114 6.118095 4.646420 3.874326 34 H 2.645574 4.612647 5.095275 6.041842 4.138874 35 H 6.409972 4.863153 5.732588 4.903143 6.530402 36 H 6.161545 5.777411 4.325793 6.400517 6.584969 37 H 7.010131 4.625241 5.933964 5.362575 7.595329 38 H 3.695425 5.686313 5.117747 5.629195 3.157138 39 H 4.696103 7.296674 3.367186 7.442471 4.277537 40 H 5.036450 8.496867 2.160049 9.970537 6.306224 41 H 5.777064 9.441124 2.140363 9.854976 5.525608 42 H 1.080579 6.939723 5.169967 8.183575 3.150171 43 H 7.619127 1.079313 9.814898 2.940431 8.493792 44 H 3.135821 8.508928 6.193648 8.515308 1.080719 45 H 9.031150 2.725886 11.340420 2.160181 9.479197 46 H 7.316058 4.032312 8.856803 2.142823 6.987321 47 H 10.751129 5.063622 13.193133 3.402070 10.820783 48 H 9.376656 5.889396 11.147969 3.402579 8.737134 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433597 32 H 6.806135 6.143105 8.073156 7.520609 8.388539 33 H 5.737234 4.932271 6.831449 6.168729 7.020078 34 H 7.075919 6.484112 8.289737 7.789335 8.607782 35 H 6.228320 4.705018 7.171085 5.889937 7.028744 36 H 7.682940 6.378060 8.743786 7.617206 8.718013 37 H 6.505422 5.570908 7.606647 6.820834 7.746995 38 H 6.959860 5.265437 7.809282 6.338783 7.541591 39 H 8.828285 7.042236 9.714164 8.117317 9.400664 40 H 11.134265 10.228546 12.370588 11.558902 12.568313 41 H 11.231719 9.510591 12.167539 10.591817 11.879276 42 H 9.171301 8.481688 10.279546 9.667525 10.508244 43 H 2.911876 4.308466 4.245220 5.306978 5.283365 44 H 9.651463 8.140677 10.355502 8.957984 10.039992 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793598 0.000000 33 H 8.339568 3.261680 0.000000 34 H 9.971876 2.607912 1.776995 0.000000 35 H 8.275494 3.056800 4.260259 4.741858 0.000000 36 H 10.002414 2.497680 4.720033 4.531777 1.773557 37 H 9.062050 2.474146 4.856495 4.875064 1.772128 38 H 8.709925 4.038313 2.607904 3.470407 3.481994 39 H 10.552851 4.316423 4.532598 4.583829 3.554012 40 H 13.930754 4.477552 6.132901 4.634456 6.440742 41 H 13.029224 5.793663 6.596468 6.110001 5.567783 42 H 11.780198 4.913364 3.572585 2.544422 6.844829 43 H 6.622371 5.148463 4.681868 5.396938 5.917532 44 H 11.017146 6.969697 4.771451 5.190999 7.127665 45 H 4.579728 6.834852 5.941191 7.096630 6.686551 46 H 4.594104 5.578115 4.441667 5.976246 3.856593 47 H 2.673828 8.949030 7.719961 9.129504 8.186918 48 H 2.673286 8.049710 6.655276 8.309954 6.110426 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983809 4.816395 0.000000 39 H 3.172097 4.713893 2.411613 0.000000 40 H 4.945615 6.135914 6.050696 4.946158 0.000000 41 H 4.526586 6.290891 4.766486 2.496798 4.293170 42 H 6.431062 7.187081 4.525687 5.368870 4.686246 43 H 6.811415 5.584030 6.681882 8.356995 9.336784 44 H 7.267915 8.342356 3.680394 4.659979 7.120869 45 H 7.986552 6.708195 7.486700 9.330512 11.168751 46 H 5.554899 4.968770 4.350332 6.025479 9.475642 47 H 9.725713 8.515264 8.840227 10.770693 13.271323 48 H 7.866880 7.239184 6.419606 8.091028 11.901768 41 42 43 44 45 41 H 0.000000 42 H 6.245782 0.000000 43 H 10.485720 7.604747 0.000000 44 H 5.789325 4.165969 9.320091 0.000000 45 H 11.665515 9.218101 2.251054 10.132385 0.000000 46 H 8.494180 7.927967 4.779875 7.380782 4.288990 47 H 13.217094 11.093240 4.694033 11.288066 2.451716 48 H 10.537375 10.068065 6.327542 8.915091 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745649 0.0626617 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7711926700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3404 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000000773 -0.000003543 -0.000002704 2 9 0.000000455 -0.000002542 -0.000000475 3 9 -0.000000502 0.000001657 0.000000454 4 8 -0.000000638 0.000001450 0.000000624 5 7 -0.000000276 -0.000001154 0.000003515 6 7 0.000000322 -0.000000268 -0.000001709 7 7 -0.000000339 0.000000725 0.000004511 8 7 0.000000047 -0.000000869 0.000005979 9 7 -0.000000571 0.000002498 -0.000000778 10 6 0.000000267 -0.000000055 0.000000369 11 6 0.000000131 -0.000000246 -0.000001797 12 6 0.000000274 -0.000001497 0.000001426 13 6 -0.000000027 0.000000591 0.000000177 14 6 -0.000000138 0.000001227 -0.000003067 15 6 0.000000017 -0.000001197 -0.000001773 16 6 0.000000236 -0.000000844 0.000000148 17 6 -0.000000404 0.000002351 0.000000753 18 6 0.000000339 -0.000001350 -0.000001988 19 6 -0.000000157 -0.000000460 -0.000000177 20 6 -0.000000678 0.000002667 0.000000785 21 6 0.000000803 -0.000002124 0.000004759 22 6 0.000000685 -0.000003222 -0.000002316 23 6 0.000000083 0.000001345 0.000000530 24 6 0.000000145 -0.000000610 -0.000001781 25 6 -0.000000183 0.000000370 0.000005915 26 6 0.000000207 -0.000001582 -0.000002185 27 6 -0.000000306 0.000001093 -0.000000727 28 6 0.000000192 -0.000000808 -0.000001864 29 6 -0.000000379 0.000002092 -0.000000973 30 6 -0.000000244 0.000000982 -0.000001146 31 6 0.000000026 0.000001963 -0.000001213 32 1 0.000000349 -0.000001560 -0.000002261 33 1 0.000000246 -0.000001566 0.000001728 34 1 0.000000490 -0.000002844 0.000001210 35 1 -0.000000372 0.000002308 -0.000002799 36 1 -0.000000293 0.000001765 -0.000003151 37 1 -0.000000013 0.000000762 -0.000004608 38 1 -0.000000333 0.000001888 0.000002109 39 1 -0.000000652 0.000003364 0.000000952 40 1 0.000000329 -0.000001545 -0.000000286 41 1 -0.000000778 0.000004078 0.000001136 42 1 0.000000481 -0.000003349 0.000004300 43 1 0.000000874 -0.000004323 -0.000002616 44 1 -0.000000451 0.000001487 0.000007039 45 1 0.000000636 -0.000003018 -0.000002613 46 1 -0.000000409 0.000002022 -0.000000829 47 1 0.000000369 -0.000001568 -0.000002217 48 1 -0.000000631 0.000003459 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007039 RMS 0.000001926 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 0.000000080 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -3.09D-11 DEPred=-2.94D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.70773391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47214 0.52786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63039 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 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 0.000167 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.859977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737008 2.564749 2 9 0 -3.544787 -1.107380 1.738445 3 9 0 -7.011322 -1.099654 -1.401466 4 8 0 -0.866038 0.263525 -1.274663 5 7 0 -2.120297 2.042333 0.700365 6 7 0 1.542534 -1.025585 0.240071 7 7 0 -1.828686 2.733648 -0.426281 8 7 0 -3.467665 3.764053 0.718077 9 7 0 8.636062 0.981054 -1.648160 10 6 0 -1.556169 -0.220538 -0.145385 11 6 0 -0.890695 -1.571285 0.260472 12 6 0 -1.423982 0.804114 1.004514 13 6 0 -3.034900 -0.459601 -0.480263 14 6 0 -0.808287 -2.532529 -0.929247 15 6 0 0.475839 -1.395584 0.874115 16 6 0 -3.959173 -0.888802 0.467902 17 6 0 -3.520953 -0.258224 -1.770975 18 6 0 2.648821 -0.981779 1.064800 19 6 0 -5.295031 -1.111742 0.193855 20 6 0 -4.854951 -0.468474 -2.098821 21 6 0 -3.099436 2.671280 1.364288 22 6 0 2.405627 -1.334617 2.361001 23 6 0 -5.718560 -0.891597 -1.105108 24 6 0 3.945451 -0.568349 0.497393 25 6 0 -2.664488 3.753311 -0.371614 26 6 0 5.125029 -0.624041 1.248529 27 6 0 4.006353 -0.107712 -0.821934 28 6 0 6.332212 -0.226191 0.702663 29 6 0 5.208942 0.291767 -1.378965 30 6 0 6.379069 0.234939 -0.616921 31 6 0 7.627785 0.647561 -1.187582 32 1 0 -1.534376 -2.011832 1.025337 33 1 0 -0.367383 1.031262 1.152900 34 1 0 -1.840892 0.414376 1.931317 35 1 0 -0.152124 -2.126574 -1.698674 36 1 0 -1.796686 -2.698716 -1.361667 37 1 0 -0.410299 -3.496081 -0.604035 38 1 0 -1.061911 1.216733 -1.353973 39 1 0 -2.822805 0.065079 -2.532455 40 1 0 -5.975418 -1.444204 0.967200 41 1 0 -5.223999 -0.310126 -3.104722 42 1 0 -3.501700 2.306709 2.298592 43 1 0 3.091896 -1.375208 3.193048 44 1 0 -2.689638 4.510798 -1.142026 45 1 0 5.107738 -0.987240 2.269397 46 1 0 3.094620 -0.066124 -1.404067 47 1 0 7.240186 -0.273774 1.292391 48 1 0 5.246077 0.648846 -2.401633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621129 4.258392 6.295939 0.000000 5 N 5.098825 3.609359 6.181577 2.939058 0.000000 6 N 2.557018 5.304023 8.710257 3.123691 4.800034 7 N 5.965124 4.731230 6.519578 2.783514 1.353620 8 N 7.173609 4.977746 6.380095 4.795120 2.186329 9 N 9.344852 12.814200 15.787046 9.536469 11.060793 10 C 3.868200 2.879220 5.666505 1.409208 2.480750 11 C 2.833562 3.073079 6.359760 2.392442 3.842351 12 C 3.690241 2.947928 6.374280 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913770 14 C 3.907577 4.078733 6.383868 2.817901 5.030544 15 C 1.746421 4.122568 7.830927 3.028287 4.311541 16 C 5.224235 1.354168 3.585332 3.732543 3.468005 17 C 6.263101 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231401 9.970693 4.402056 5.658847 19 C 6.523391 2.334337 2.343256 4.864555 4.503740 20 C 7.400923 4.104795 2.352578 4.138416 4.649508 21 C 5.974308 3.823166 6.096900 4.213006 1.339807 22 C 1.715954 5.987207 10.143485 5.145474 5.886042 23 C 7.484983 3.585755 1.342516 4.990994 4.981482 24 C 3.981276 7.611467 11.132781 5.194480 6.606827 25 C 7.101031 5.371554 6.595970 4.028464 2.091107 26 C 4.702330 8.697088 12.431399 6.561033 7.739818 27 C 4.972725 8.035832 11.077408 4.907441 6.669028 28 C 6.075434 9.970178 13.536624 7.480938 8.751635 29 C 6.288949 9.397002 12.299244 6.075941 7.817023 30 C 6.760022 10.287492 13.479585 7.274958 8.788694 31 C 8.189624 11.681944 14.744557 8.502946 10.026706 32 H 2.768346 2.316962 6.059569 3.303624 4.109156 33 H 3.302303 3.874603 7.430176 2.594444 2.073587 34 H 3.426729 2.292640 6.335067 3.354312 2.059988 35 H 4.375201 4.935860 6.942010 2.530224 5.197007 36 H 4.777791 3.898577 5.454449 3.106211 5.180178 37 H 3.805503 4.584552 7.067691 3.846047 5.941345 38 H 5.231064 4.596653 6.384622 0.976351 2.453997 39 H 6.480279 4.487371 4.492150 2.334601 3.854111 40 H 6.918763 2.572204 2.608139 5.835071 5.204718 41 H 8.358689 5.187642 2.592095 4.761304 5.444788 42 H 5.873630 3.460003 6.132795 4.887685 2.128966 43 H 2.451548 6.799498 11.102275 6.189599 6.712676 44 H 8.037814 6.371210 7.086708 4.624115 3.132391 45 H 4.431610 8.669633 12.663313 7.057675 7.992789 46 H 4.903116 7.418985 10.158655 3.976459 6.005797 47 H 6.773649 10.826335 14.527368 8.519937 9.660926 48 H 7.111390 9.874405 12.421812 6.227076 8.113425 6 7 8 9 10 6 N 0.000000 7 N 5.093230 0.000000 8 N 6.947750 2.248898 0.000000 9 N 7.609872 10.680614 12.642957 0.000000 10 C 3.224692 2.979998 4.502928 10.372257 0.000000 11 C 2.493754 4.459138 5.942728 10.045716 1.559517 12 C 3.568247 2.435994 3.608314 10.405405 1.545851 13 C 4.668204 3.413899 4.411640 11.817395 1.534907 14 C 3.027300 5.387654 7.030855 10.102368 2.553247 15 C 1.294893 4.904327 6.495955 8.865637 2.559134 16 C 5.508121 4.296590 4.685428 12.907905 2.568487 17 C 5.502004 3.690971 4.730427 12.220634 2.550360 18 C 1.380567 6.006312 7.749486 6.860023 4.441393 19 C 6.838265 5.214130 5.233303 14.207328 3.858552 20 C 6.834370 4.712670 5.270082 13.576143 3.841790 21 C 6.039749 2.196551 1.321868 12.233300 3.608795 22 C 2.310578 6.499933 7.949289 7.762346 4.818607 23 C 7.385861 5.360441 5.483212 14.486438 4.323989 24 C 2.459530 6.715431 8.589103 5.385711 5.549951 25 C 6.396174 1.319570 1.353749 11.705443 4.131710 26 C 3.743326 7.901469 9.662874 4.826437 6.836974 27 C 2.835622 6.502119 8.557053 4.827242 5.604650 28 C 4.877913 8.754166 10.581110 3.505928 7.933837 29 C 4.218915 7.509900 9.577989 3.506099 6.895717 30 C 5.071038 8.581791 10.544906 2.591169 7.962274 31 C 6.470540 9.713711 11.681313 1.157571 9.283576 32 H 3.325162 4.971257 6.098596 10.933561 2.140047 33 H 2.951553 2.743600 4.155595 9.429235 2.160037 34 H 4.047392 3.307180 3.916462 11.086043 2.190177 35 H 2.800495 5.296377 7.178649 9.321594 2.831435 36 H 4.063904 5.512400 6.991773 11.066391 2.771020 37 H 3.260279 6.391631 7.987804 10.147492 3.500365 38 H 3.788417 1.936385 4.070612 9.705295 1.941835 39 H 5.285134 3.541963 4.966308 11.529381 2.717360 40 H 7.564625 6.049101 5.785916 15.040522 4.718576 41 H 7.581919 5.288361 5.856402 13.996071 4.713669 42 H 6.386391 3.225862 2.150125 12.831970 4.018096 43 H 3.353033 7.361683 8.692832 7.728327 5.838057 44 H 7.104437 2.100427 2.150102 11.873784 4.966245 45 H 4.102476 8.320197 9.925670 5.627655 7.129282 46 H 2.456161 5.747498 7.889065 5.644797 4.820577 47 H 5.842588 9.707877 11.458271 3.488538 8.913243 48 H 4.847530 7.635489 9.765572 3.488565 7.219213 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075130 0.000000 15 C 1.508258 2.909466 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818631 4.482317 17 C 3.573396 3.637196 1.393821 3.638615 4.925894 18 C 3.677313 4.447557 5.913085 4.281664 2.220235 19 C 4.428746 4.394622 2.447022 4.838478 5.817754 20 C 4.743183 4.798096 2.435651 4.690812 6.173751 21 C 4.908799 2.534343 3.634412 6.131011 5.437117 22 C 3.915862 4.591310 6.199820 4.752890 2.436930 23 C 5.063108 5.076351 2.789100 5.180190 6.522415 24 C 4.944726 5.565216 7.049321 5.337727 3.586703 25 C 5.647760 3.482865 4.230560 6.577858 6.158296 26 C 6.169478 6.707362 8.342673 6.602217 4.727624 27 C 5.224436 5.801369 7.058315 5.391847 4.123072 28 C 7.360381 7.830146 9.444394 7.679131 5.974444 29 C 6.585158 7.066764 8.326653 6.662278 5.506886 30 C 7.541998 7.990032 9.440544 7.708081 6.303167 31 C 8.921023 9.314734 10.743322 9.019258 7.718508 32 H 1.092440 2.818186 2.632076 2.149123 2.107983 33 H 2.800631 1.090878 3.464902 4.150945 2.584245 34 H 2.763593 1.088427 2.829348 4.234779 3.124240 35 H 2.166123 4.184947 3.545945 1.089664 2.747349 36 H 2.173305 4.243529 2.706230 1.091575 3.444015 37 H 2.164022 4.701772 4.015477 1.092057 2.717031 38 H 3.226266 2.421531 2.732426 3.781757 3.762080 39 H 3.769772 3.874665 2.128794 3.657339 4.961784 40 H 5.135174 5.076603 3.422168 5.610722 6.452111 41 H 5.629616 5.706793 3.420859 5.400951 7.035447 42 H 5.100011 2.872167 3.948722 6.410276 5.617555 43 H 4.949695 5.471040 7.202026 5.791730 3.495944 44 H 6.495763 4.466434 5.026133 7.293368 6.997887 45 H 6.352802 6.890010 8.610551 6.900623 4.854693 46 H 4.573723 5.193875 6.211221 4.641260 3.716933 47 H 8.298170 8.735704 10.428530 8.649600 6.869484 48 H 7.048103 7.491036 8.572916 6.996027 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635549 6.828708 0.000000 19 C 1.381782 2.781440 7.992510 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770523 4.311560 6.817403 4.527893 4.993297 22 C 6.655318 7.304532 1.365202 8.002895 8.564824 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911172 7.809536 1.474491 9.261421 9.175913 25 C 4.891852 4.334069 7.260551 5.559520 5.060123 26 C 9.121524 9.165381 2.508653 10.484648 10.527533 27 C 8.106996 7.588390 2.483274 9.410402 8.960095 28 C 10.315366 10.158974 3.777490 11.672013 11.535148 29 C 9.426505 8.755982 3.761400 10.713406 10.118207 30 C 10.455567 9.979252 4.268880 11.779454 11.353151 31 C 11.805026 11.200676 5.702461 13.114980 12.565612 32 H 2.729757 3.852401 4.308329 3.955256 4.813371 33 H 4.129991 4.489635 3.627338 5.458384 5.741182 34 H 2.885649 4.120917 4.780965 4.156788 5.109402 35 H 4.551896 3.852917 4.097881 5.573244 5.002600 36 H 3.361467 3.016062 5.347723 4.144461 3.856211 37 H 4.532268 4.639141 4.297085 5.493843 5.581731 38 H 4.018288 2.897633 4.945042 5.073153 4.216857 39 H 3.347142 1.082491 6.631353 3.863881 2.145305 40 H 2.150119 3.863748 8.637178 1.082366 3.407048 41 H 3.833835 2.163779 8.934054 3.395327 1.083101 42 H 3.711065 4.810471 7.082746 4.396790 5.373097 43 H 7.574998 8.343797 2.209195 8.910955 9.590539 44 H 5.775749 4.881623 7.971049 6.339213 5.513365 45 H 9.244672 9.555646 2.738131 10.608534 10.890621 46 H 7.344186 6.628524 2.670667 8.604239 7.990010 47 H 11.246497 11.188680 4.651205 12.611132 12.563064 48 H 9.763976 8.836363 4.628265 10.997781 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064762 8.843788 0.000000 24 C 7.802380 2.535992 9.801306 0.000000 25 C 2.091251 7.685068 5.607186 7.945012 0.000000 26 C 8.860833 3.022855 11.099306 1.399540 9.080895 27 C 7.936915 3.768115 9.760563 1.398756 7.720778 28 C 9.888836 4.404176 12.203766 2.419884 9.896015 29 C 9.067341 4.948843 10.994801 2.420110 8.659558 30 C 9.985140 5.207664 12.159771 2.794542 9.706958 31 C 11.210743 6.617583 13.435056 4.228140 10.781575 32 H 4.949327 4.215002 4.827123 5.691298 6.038667 33 H 3.193503 3.840114 6.118094 4.646394 3.874324 34 H 2.645575 4.612649 5.095267 6.041825 4.138875 35 H 6.409976 4.863152 5.732600 4.903151 6.530399 36 H 6.161562 5.777409 4.325806 6.400523 6.584978 37 H 7.010142 4.625236 5.933973 5.362585 7.595332 38 H 3.695424 5.686320 5.117750 5.629186 3.157136 39 H 4.696107 7.296682 3.367186 7.442479 4.277540 40 H 5.036482 8.496858 2.160049 9.970530 6.306254 41 H 5.777076 9.441128 2.140363 9.854984 5.525622 42 H 1.080579 6.939716 5.169990 8.183540 3.150171 43 H 7.619122 1.079313 9.814895 2.940431 8.493791 44 H 3.135821 8.508925 6.193674 8.515271 1.080719 45 H 9.031152 2.725888 11.340421 2.160181 9.479202 46 H 7.315976 4.032310 8.856801 2.142823 6.987229 47 H 10.751107 5.063623 13.193135 3.402070 10.820762 48 H 9.376566 5.889394 11.147968 3.402579 8.737031 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143107 8.073156 7.520611 8.388540 33 H 5.737226 4.932221 6.831433 6.168679 7.020044 34 H 7.075915 6.484077 8.289726 7.789298 8.607757 35 H 6.228318 4.705040 7.171086 5.889959 7.028756 36 H 7.682937 6.378078 8.743787 7.617225 8.718024 37 H 6.505418 5.570937 7.606648 6.820864 7.747012 38 H 6.959862 5.265408 7.809278 6.338752 7.541574 39 H 8.828295 7.042240 9.714173 8.117321 9.400671 40 H 11.134259 10.228537 12.370581 11.558892 12.568305 41 H 11.231728 9.510599 12.167548 10.591826 11.879286 42 H 9.171280 8.481626 10.279513 9.667456 10.508189 43 H 2.911878 4.308463 4.245221 5.306976 5.283365 44 H 9.651443 8.140602 10.355469 8.957898 10.039928 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339532 3.261682 0.000000 34 H 9.971848 2.607919 1.776995 0.000000 35 H 8.275507 3.056800 4.260251 4.741857 0.000000 36 H 10.002426 2.497679 4.720030 4.531781 1.773557 37 H 9.062069 2.474146 4.856490 4.875067 1.772128 38 H 8.709905 4.038313 2.607907 3.470406 3.481987 39 H 10.552858 4.316422 4.532599 4.583822 3.554022 40 H 13.930746 4.477548 6.132900 4.634451 6.440751 41 H 13.029234 5.793661 6.596468 6.109992 5.567798 42 H 11.780136 4.913383 3.572578 2.544424 6.844837 43 H 6.622371 5.148462 4.681871 5.396942 5.917530 44 H 11.017073 6.969706 4.771449 5.191000 7.127661 45 H 4.579729 6.834848 5.941201 7.096639 6.686540 46 H 4.594104 5.578118 4.441600 5.976199 3.856630 47 H 2.673828 8.949028 7.719954 9.129500 8.186915 48 H 2.673286 8.049713 6.655215 8.309908 6.110456 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983804 4.816391 0.000000 39 H 3.172101 4.713899 2.411613 0.000000 40 H 4.945626 6.135921 6.050701 4.946158 0.000000 41 H 4.526597 6.290902 4.766487 2.496798 4.293170 42 H 6.431084 7.187097 4.525687 5.368875 4.686281 43 H 6.811412 5.584024 6.681891 8.357003 9.336774 44 H 7.267923 8.342358 3.680392 4.659984 7.120901 45 H 7.986541 6.708176 7.486713 9.330524 11.168745 46 H 5.554927 4.968815 4.350285 6.025479 9.475632 47 H 9.725709 8.515259 8.840230 10.770704 13.271317 48 H 7.866906 7.239224 6.419563 8.091029 11.901757 41 42 43 44 45 41 H 0.000000 42 H 6.245794 0.000000 43 H 10.485724 7.604740 0.000000 44 H 5.789342 4.165970 9.320090 0.000000 45 H 11.665523 9.218100 2.251059 10.132389 0.000000 46 H 8.494186 7.927891 4.779872 7.380686 4.288990 47 H 13.217104 11.093216 4.694035 11.288044 2.451716 48 H 10.537383 10.067980 6.327539 8.914980 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745640 0.0626619 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7711047853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000779 -0.000003514 -0.000002629 2 9 0.000000515 -0.000002538 -0.000000426 3 9 -0.000000337 0.000001672 0.000000494 4 8 -0.000000400 0.000001676 0.000000704 5 7 -0.000000074 -0.000001056 0.000003602 6 7 0.000000166 -0.000000304 -0.000001799 7 7 -0.000000072 0.000000565 0.000004258 8 7 0.000000050 -0.000001206 0.000006295 9 7 -0.000000418 0.000002527 -0.000000861 10 6 0.000000033 0.000000131 0.000000254 11 6 0.000000137 -0.000000380 -0.000001808 12 6 0.000000301 -0.000001489 0.000001569 13 6 -0.000000115 0.000000561 0.000000214 14 6 -0.000000154 0.000001208 -0.000003173 15 6 0.000000127 -0.000001250 -0.000001724 16 6 0.000000061 -0.000000820 -0.000000053 17 6 -0.000000434 0.000002305 0.000000752 18 6 0.000000267 -0.000001438 -0.000001923 19 6 0.000000135 -0.000000463 0.000000036 20 6 -0.000000601 0.000002681 0.000000807 21 6 0.000000327 -0.000001997 0.000004669 22 6 0.000000658 -0.000003202 -0.000002239 23 6 -0.000000223 0.000001328 0.000000355 24 6 0.000000210 -0.000000572 -0.000001730 25 6 -0.000000211 0.000000368 0.000005983 26 6 0.000000433 -0.000001560 -0.000002080 27 6 -0.000000212 0.000001234 -0.000001146 28 6 0.000000170 -0.000000748 -0.000001957 29 6 -0.000000235 0.000002013 -0.000000811 30 6 -0.000000118 0.000001053 -0.000001324 31 6 -0.000000537 0.000001783 -0.000000921 32 1 0.000000360 -0.000001502 -0.000002242 33 1 0.000000266 -0.000001613 0.000001656 34 1 0.000000500 -0.000002760 0.000001169 35 1 -0.000000389 0.000002303 -0.000002757 36 1 -0.000000262 0.000001788 -0.000003117 37 1 -0.000000050 0.000000789 -0.000004581 38 1 -0.000000362 0.000001816 0.000002088 39 1 -0.000000674 0.000003366 0.000000976 40 1 0.000000298 -0.000001557 -0.000000290 41 1 -0.000000816 0.000004079 0.000001090 42 1 0.000000536 -0.000003299 0.000004182 43 1 0.000000901 -0.000004319 -0.000002617 44 1 -0.000000439 0.000001476 0.000007015 45 1 0.000000619 -0.000002963 -0.000002589 46 1 -0.000000390 0.000001969 -0.000000809 47 1 0.000000337 -0.000001546 -0.000002181 48 1 -0.000000665 0.000003402 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000001919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000048 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -9.09D-13 DEPred=-2.86D-11 R= 3.18D-02 Trust test= 3.18D-02 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.29933061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47465 0.52535 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 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 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3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.525478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737013 2.564745 2 9 0 -3.544787 -1.107388 1.738442 3 9 0 -7.011324 -1.099650 -1.401466 4 8 0 -0.866040 0.263527 -1.274664 5 7 0 -2.120297 2.042331 0.700370 6 7 0 1.542534 -1.025586 0.240069 7 7 0 -1.828685 2.733649 -0.426275 8 7 0 -3.467659 3.764055 0.718088 9 7 0 8.636062 0.981052 -1.648160 10 6 0 -1.556170 -0.220539 -0.145386 11 6 0 -0.890696 -1.571287 0.260468 12 6 0 -1.423982 0.804111 1.004516 13 6 0 -3.034901 -0.459601 -0.480264 14 6 0 -0.808287 -2.532527 -0.929254 15 6 0 0.475838 -1.395586 0.874111 16 6 0 -3.959174 -0.888806 0.467900 17 6 0 -3.520955 -0.258219 -1.770975 18 6 0 2.648820 -0.981779 1.064798 19 6 0 -5.295032 -1.111745 0.193854 20 6 0 -4.854954 -0.468467 -2.098820 21 6 0 -3.099433 2.671279 1.364296 22 6 0 2.405626 -1.334621 2.360998 23 6 0 -5.718561 -0.891594 -1.105108 24 6 0 3.945450 -0.568349 0.497392 25 6 0 -2.664484 3.753314 -0.371604 26 6 0 5.125023 -0.624012 1.248539 27 6 0 4.006358 -0.107740 -0.821944 28 6 0 6.332207 -0.226163 0.702672 29 6 0 5.208947 0.291738 -1.378976 30 6 0 6.379069 0.234938 -0.616922 31 6 0 7.627785 0.647560 -1.187582 32 1 0 -1.534376 -2.011836 1.025331 33 1 0 -0.367383 1.031258 1.152903 34 1 0 -1.840893 0.414371 1.931317 35 1 0 -0.152122 -2.126570 -1.698680 36 1 0 -1.796685 -2.698712 -1.361675 37 1 0 -0.410300 -3.496080 -0.604045 38 1 0 -1.061911 1.216736 -1.353970 39 1 0 -2.822808 0.065087 -2.532453 40 1 0 -5.975418 -1.444209 0.967197 41 1 0 -5.224002 -0.310116 -3.104720 42 1 0 -3.501696 2.306706 2.298599 43 1 0 3.091894 -1.375214 3.193046 44 1 0 -2.689633 4.510803 -1.142014 45 1 0 5.107729 -0.987187 2.269415 46 1 0 3.094629 -0.066173 -1.404085 47 1 0 7.240177 -0.273723 1.292408 48 1 0 5.246086 0.648795 -2.401651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418652 0.000000 3 F 8.739299 4.677175 0.000000 4 O 4.621129 4.258392 6.295939 0.000000 5 N 5.098823 3.609362 6.181578 2.939058 0.000000 6 N 2.557018 5.304022 8.710258 3.123692 4.800033 7 N 5.965122 4.731234 6.519580 2.783514 1.353620 8 N 7.173606 4.977753 6.380101 4.795121 2.186329 9 N 9.344853 12.814201 15.787047 9.536471 11.060794 10 C 3.868199 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359760 2.392442 3.842351 12 C 3.690239 2.947929 6.374280 2.407943 1.452773 13 C 5.022888 2.366911 4.131611 2.420319 2.913771 14 C 3.907577 4.078733 6.383870 2.817900 5.030544 15 C 1.746421 4.122567 7.830927 3.028288 4.311540 16 C 5.224234 1.354168 3.585332 3.732543 3.468007 17 C 6.263100 3.610770 3.609324 2.750839 3.655395 18 C 2.534896 6.231399 9.970693 4.402057 5.658844 19 C 6.523390 2.334337 2.343256 4.864555 4.503742 20 C 7.400923 4.104795 2.352578 4.138416 4.649508 21 C 5.974305 3.823173 6.096904 4.213006 1.339807 22 C 1.715954 5.987205 10.143485 5.145474 5.886039 23 C 7.484982 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611466 11.132782 5.194481 6.606825 25 C 7.101028 5.371559 6.595975 4.028464 2.091107 26 C 4.702330 8.697084 12.431398 6.561029 7.739802 27 C 4.972725 8.035836 11.077411 4.907449 6.669044 28 C 6.075435 9.970175 13.536624 7.480936 8.751621 29 C 6.288950 9.397006 12.299247 6.075948 7.817037 30 C 6.760022 10.287492 13.479586 7.274960 8.788694 31 C 8.189624 11.681945 14.744558 8.502948 10.026707 32 H 2.768346 2.316961 6.059570 3.303624 4.109157 33 H 3.302300 3.874604 7.430176 2.594446 2.073586 34 H 3.426727 2.292641 6.335065 3.354312 2.059988 35 H 4.375201 4.935860 6.942013 2.530224 5.197007 36 H 4.777792 3.898577 5.454451 3.106209 5.180178 37 H 3.805504 4.584551 7.067693 3.846047 5.941345 38 H 5.231062 4.596655 6.384622 0.976351 2.453996 39 H 6.480279 4.487371 4.492150 2.334600 3.854110 40 H 6.918762 2.572204 2.608139 5.835071 5.204721 41 H 8.358689 5.187642 2.592095 4.761303 5.444787 42 H 5.873628 3.460010 6.132799 4.887686 2.128966 43 H 2.451547 6.799496 11.102274 6.189599 6.712673 44 H 8.037811 6.371215 7.086714 4.624115 3.132391 45 H 4.431611 8.669626 12.663311 7.057669 7.992761 46 H 4.903117 7.418993 10.158659 3.976474 6.005828 47 H 6.773650 10.826329 14.527367 8.519932 9.660905 48 H 7.111390 9.874411 12.421816 6.227087 8.113450 6 7 8 9 10 6 N 0.000000 7 N 5.093228 0.000000 8 N 6.947748 2.248898 0.000000 9 N 7.609872 10.680614 12.642955 0.000000 10 C 3.224692 2.979998 4.502929 10.372258 0.000000 11 C 2.493754 4.459138 5.942729 10.045716 1.559517 12 C 3.568247 2.435994 3.608314 10.405407 1.545851 13 C 4.668204 3.413901 4.411644 11.817396 1.534907 14 C 3.027300 5.387653 7.030857 10.102366 2.553247 15 C 1.294893 4.904326 6.495954 8.865637 2.559134 16 C 5.508121 4.296593 4.685434 12.907906 2.568487 17 C 5.502005 3.690971 4.730430 12.220636 2.550360 18 C 1.380567 6.006309 7.749482 6.860023 4.441393 19 C 6.838265 5.214132 5.233310 14.207329 3.858552 20 C 6.834371 4.712670 5.270086 13.576145 3.841790 21 C 6.039748 2.196551 1.321868 12.233299 3.608796 22 C 2.310578 6.499930 7.949285 7.762347 4.818606 23 C 7.385862 5.360442 5.483218 14.486439 4.323989 24 C 2.459530 6.715429 8.589099 5.385711 5.549951 25 C 6.396172 1.319570 1.353749 11.705442 4.131711 26 C 3.743328 7.901452 9.662852 4.826437 6.836970 27 C 2.835620 6.502136 8.557069 4.827242 5.604656 28 C 4.877914 8.754151 10.581089 3.505928 7.933834 29 C 4.218914 7.509915 9.578004 3.506099 6.895722 30 C 5.071038 8.581790 10.544903 2.591169 7.962275 31 C 6.470540 9.713711 11.681310 1.157571 9.283577 32 H 3.325162 4.971258 6.098598 10.933561 2.140047 33 H 2.951551 2.743600 4.155594 9.429237 2.160037 34 H 4.047391 3.307180 3.916462 11.086045 2.190177 35 H 2.800495 5.296376 7.178650 9.321591 2.831435 36 H 4.063904 5.512399 6.991776 11.066389 2.771020 37 H 3.260280 6.391630 7.987806 10.147490 3.500365 38 H 3.788416 1.936384 4.070612 9.705297 1.941835 39 H 5.285135 3.541961 4.966309 11.529383 2.717360 40 H 7.564626 6.049104 5.785925 15.040523 4.718576 41 H 7.581920 5.288360 5.856405 13.996073 4.713669 42 H 6.386390 3.225862 2.150125 12.831970 4.018097 43 H 3.353033 7.361680 8.692828 7.728328 5.838056 44 H 7.104434 2.100426 2.150102 11.873782 4.966246 45 H 4.102479 8.320168 9.925633 5.627655 7.129274 46 H 2.456158 5.747533 7.889100 5.644797 4.820589 47 H 5.842590 9.707853 11.458239 3.488538 8.913237 48 H 4.847528 7.635516 9.765602 3.488565 7.219221 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075131 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818632 4.482317 17 C 3.573397 3.637195 1.393821 3.638617 4.925894 18 C 3.677314 4.447555 5.913085 4.281664 2.220236 19 C 4.428746 4.394622 2.447022 4.838479 5.817754 20 C 4.743184 4.798095 2.435651 4.690814 6.173752 21 C 4.908800 2.534343 3.634415 6.131013 5.437117 22 C 3.915862 4.591308 6.199819 4.752891 2.436930 23 C 5.063108 5.076351 2.789100 5.180191 6.522415 24 C 4.944727 5.565215 7.049322 5.337727 3.586704 25 C 5.647761 3.482865 4.230563 6.577859 6.158295 26 C 6.169480 6.707350 8.342671 6.602225 4.727625 27 C 5.224435 5.801381 7.058320 5.391837 4.123072 28 C 7.360382 7.830136 9.444392 7.679137 5.974445 29 C 6.585156 7.066775 8.326658 6.662269 5.506885 30 C 7.541998 7.990033 9.440545 7.708080 6.303167 31 C 8.921023 9.314735 10.743323 9.019257 7.718508 32 H 1.092440 2.818187 2.632076 2.149123 2.107983 33 H 2.800631 1.090878 3.464902 4.150944 2.584244 34 H 2.763593 1.088427 2.829347 4.234779 3.124240 35 H 2.166123 4.184947 3.545947 1.089664 2.747348 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717031 38 H 3.226266 2.421530 2.732427 3.781756 3.762079 39 H 3.769773 3.874664 2.128794 3.657341 4.961785 40 H 5.135174 5.076603 3.422168 5.610723 6.452111 41 H 5.629617 5.706792 3.420859 5.400954 7.035447 42 H 5.100013 2.872167 3.948725 6.410279 5.617554 43 H 4.949695 5.471038 7.202026 5.791730 3.495944 44 H 6.495764 4.466434 5.026136 7.293369 6.997885 45 H 6.352805 6.889990 8.610546 6.900638 4.854696 46 H 4.573720 5.193900 6.211230 4.641241 3.716931 47 H 8.298172 8.735689 10.428526 8.649610 6.869485 48 H 7.048101 7.491055 8.572923 6.996012 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635549 6.828709 0.000000 19 C 1.381782 2.781440 7.992510 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770528 4.311561 6.817400 4.527898 4.993299 22 C 6.655317 7.304532 1.365202 8.002894 8.564824 23 C 2.360044 2.382019 8.644634 1.383888 1.382866 24 C 7.911172 7.809537 1.474491 9.261421 9.175914 25 C 4.891857 4.334071 7.260547 5.559525 5.060125 26 C 9.121521 9.165380 2.508653 10.484645 10.527532 27 C 8.107001 7.588395 2.483274 9.410405 8.960099 28 C 10.315363 10.158973 3.777490 11.672011 11.535147 29 C 9.426509 8.755987 3.761400 10.713409 10.118211 30 C 10.455568 9.979254 4.268881 11.779455 11.353152 31 C 11.805027 11.200678 5.702461 13.114981 12.565613 32 H 2.729756 3.852401 4.308329 3.955256 4.813371 33 H 4.129991 4.489635 3.627335 5.458384 5.741182 34 H 2.885649 4.120916 4.780964 4.156787 5.109400 35 H 4.551897 3.852920 4.097881 5.573247 5.002603 36 H 3.361468 3.016063 5.347723 4.144463 3.856213 37 H 4.532268 4.639142 4.297087 5.493843 5.581733 38 H 4.018289 2.897633 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631354 3.863881 2.145305 40 H 2.150119 3.863748 8.637178 1.082366 3.407048 41 H 3.833835 2.163779 8.934055 3.395327 1.083100 42 H 3.711070 4.810472 7.082743 4.396795 5.373098 43 H 7.574996 8.343797 2.209195 8.910954 9.590538 44 H 5.775754 4.881625 7.971045 6.339219 5.513368 45 H 9.244666 9.555643 2.738132 10.608529 10.890619 46 H 7.344194 6.628532 2.670667 8.604246 7.990016 47 H 11.246493 11.188678 4.651205 12.611129 12.563062 48 H 9.763982 8.836369 4.628265 10.997787 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064766 8.843788 0.000000 24 C 7.802377 2.535993 9.801306 0.000000 25 C 2.091251 7.685063 5.607190 7.945007 0.000000 26 C 8.860814 3.022855 11.099305 1.399540 9.080873 27 C 7.936930 3.768116 9.760567 1.398756 7.720795 28 C 9.888819 4.404176 12.203765 2.419884 9.895996 29 C 9.067355 4.948844 10.994804 2.420110 8.659573 30 C 9.985138 5.207665 12.159772 2.794542 9.706956 31 C 11.210742 6.617584 13.435057 4.228140 10.781573 32 H 4.949330 4.215002 4.827123 5.691298 6.038669 33 H 3.193502 3.840111 6.118094 4.646393 3.874323 34 H 2.645576 4.612648 5.095266 6.041825 4.138875 35 H 6.409978 4.863151 5.732603 4.903150 6.530400 36 H 6.161564 5.777409 4.325808 6.400523 6.584979 37 H 7.010144 4.625238 5.933975 5.362586 7.595333 38 H 3.695424 5.686318 5.117751 5.629186 3.157136 39 H 4.696106 7.296682 3.367186 7.442481 4.277540 40 H 5.036489 8.496857 2.160049 9.970530 6.306260 41 H 5.777077 9.441128 2.140363 9.854986 5.525624 42 H 1.080579 6.939712 5.169994 8.183537 3.150171 43 H 7.619119 1.079313 9.814894 2.940431 8.493787 44 H 3.135821 8.508921 6.193679 8.515266 1.080719 45 H 9.031119 2.725887 11.340419 2.160181 9.479167 46 H 7.316008 4.032311 8.856807 2.142823 6.987265 47 H 10.751081 5.063623 13.193133 3.402070 10.820733 48 H 9.376592 5.889396 11.147973 3.402579 8.737061 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143105 8.073157 7.520609 8.388540 33 H 5.737211 4.932236 6.831421 6.168692 7.020044 34 H 7.075904 6.484088 8.289717 7.789309 8.607758 35 H 6.228325 4.705029 7.171092 5.889948 7.028754 36 H 7.682945 6.378068 8.743793 7.617216 8.718022 37 H 6.505431 5.570924 7.606659 6.820852 7.747012 38 H 6.959853 5.265420 7.809271 6.338763 7.541575 39 H 8.828294 7.042245 9.714173 8.117325 9.400673 40 H 11.134256 10.228540 12.370579 11.558896 12.568306 41 H 11.231728 9.510603 12.167549 10.591830 11.879288 42 H 9.171261 8.481640 10.279497 9.667469 10.508187 43 H 2.911876 4.308466 4.245221 5.306979 5.283366 44 H 9.651420 8.140619 10.355448 8.957914 10.039925 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339533 3.261681 0.000000 34 H 9.971850 2.607919 1.776995 0.000000 35 H 8.275505 3.056800 4.260251 4.741857 0.000000 36 H 10.002424 2.497680 4.720030 4.531781 1.773557 37 H 9.062068 2.474145 4.856490 4.875068 1.772128 38 H 8.709907 4.038313 2.607907 3.470405 3.481987 39 H 10.552860 4.316422 4.532598 4.583820 3.554026 40 H 13.930747 4.477548 6.132901 4.634451 6.440752 41 H 13.029236 5.793662 6.596467 6.109990 5.567802 42 H 11.780135 4.913386 3.572577 2.544424 6.844839 43 H 6.622373 5.148461 4.681868 5.396941 5.917530 44 H 11.017070 6.969708 4.771449 5.191000 7.127662 45 H 4.579728 6.834852 5.941175 7.096620 6.686554 46 H 4.594104 5.578114 4.441629 5.976221 3.856607 47 H 2.673828 8.949031 7.719936 9.129486 8.186925 48 H 2.673286 8.049710 6.655236 8.309925 6.110439 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983803 4.816390 0.000000 39 H 3.172103 4.713901 2.411613 0.000000 40 H 4.945628 6.135920 6.050702 4.946158 0.000000 41 H 4.526599 6.290904 4.766487 2.496798 4.293170 42 H 6.431087 7.187100 4.525687 5.368874 4.686288 43 H 6.811412 5.584025 6.681890 8.357004 9.336772 44 H 7.267924 8.342359 3.680392 4.659984 7.120907 45 H 7.986555 6.708200 7.486698 9.330521 11.168741 46 H 5.554909 4.968788 4.350310 6.025488 9.475638 47 H 9.725719 8.515275 8.840218 10.770702 13.271313 48 H 7.866891 7.239204 6.419581 8.091036 11.901763 41 42 43 44 45 41 H 0.000000 42 H 6.245795 0.000000 43 H 10.485725 7.604736 0.000000 44 H 5.789344 4.165970 9.320086 0.000000 45 H 11.665522 9.218068 2.251054 10.132353 0.000000 46 H 8.494192 7.927921 4.779875 7.380723 4.288990 47 H 13.217103 11.093190 4.694034 11.288012 2.451716 48 H 10.537388 10.068004 6.327542 8.915011 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745639 0.0626619 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7709699316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 -0.000003613 -0.000002551 2 9 0.000000516 -0.000002507 -0.000000539 3 9 -0.000000362 0.000001674 0.000000483 4 8 -0.000000345 0.000001729 0.000000687 5 7 0.000000149 -0.000001113 0.000003310 6 7 0.000000208 -0.000000350 -0.000001661 7 7 -0.000000294 0.000000550 0.000004505 8 7 0.000000092 -0.000000958 0.000006065 9 7 -0.000000496 0.000002515 -0.000000819 10 6 -0.000000003 0.000000105 0.000000269 11 6 0.000000179 -0.000000392 -0.000001805 12 6 0.000000204 -0.000001411 0.000001562 13 6 -0.000000083 0.000000548 0.000000269 14 6 -0.000000169 0.000001217 -0.000003149 15 6 0.000000215 -0.000001150 -0.000001805 16 6 0.000000161 -0.000000851 0.000000149 17 6 -0.000000469 0.000002311 0.000000671 18 6 0.000000321 -0.000001419 -0.000002005 19 6 0.000000053 -0.000000456 -0.000000038 20 6 -0.000000631 0.000002676 0.000000794 21 6 0.000000400 -0.000002090 0.000004709 22 6 0.000000699 -0.000003120 -0.000002399 23 6 -0.000000183 0.000001335 0.000000375 24 6 0.000000135 -0.000000610 -0.000001711 25 6 -0.000000191 0.000000287 0.000006012 26 6 0.000000295 -0.000001580 -0.000002175 27 6 -0.000000231 0.000001207 -0.000000998 28 6 0.000000180 -0.000000827 -0.000001846 29 6 -0.000000422 0.000002058 -0.000000882 30 6 -0.000000183 0.000001015 -0.000001236 31 6 -0.000000244 0.000001882 -0.000001062 32 1 0.000000329 -0.000001516 -0.000002228 33 1 0.000000275 -0.000001630 0.000001649 34 1 0.000000479 -0.000002773 0.000001204 35 1 -0.000000381 0.000002305 -0.000002765 36 1 -0.000000289 0.000001781 -0.000003127 37 1 -0.000000044 0.000000782 -0.000004584 38 1 -0.000000366 0.000001828 0.000002066 39 1 -0.000000675 0.000003359 0.000000961 40 1 0.000000309 -0.000001551 -0.000000271 41 1 -0.000000798 0.000004079 0.000001097 42 1 0.000000491 -0.000003327 0.000004318 43 1 0.000000901 -0.000004326 -0.000002586 44 1 -0.000000458 0.000001443 0.000007068 45 1 0.000000649 -0.000003018 -0.000002589 46 1 -0.000000360 0.000002022 -0.000000802 47 1 0.000000369 -0.000001589 -0.000002195 48 1 -0.000000651 0.000003469 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007068 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.64D-11 DEPred=-1.53D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.75031374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58592 0.41408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 -0.00000 1.87535 A24 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.221458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737017 2.564744 2 9 0 -3.544785 -1.107386 1.738444 3 9 0 -7.011326 -1.099648 -1.401460 4 8 0 -0.866040 0.263523 -1.274667 5 7 0 -2.120293 2.042331 0.700365 6 7 0 1.542533 -1.025587 0.240069 7 7 0 -1.828681 2.733646 -0.426281 8 7 0 -3.467653 3.764058 0.718082 9 7 0 8.636059 0.981063 -1.648155 10 6 0 -1.556169 -0.220541 -0.145387 11 6 0 -0.890696 -1.571289 0.260468 12 6 0 -1.423980 0.804110 1.004513 13 6 0 -3.034902 -0.459602 -0.480263 14 6 0 -0.808288 -2.532530 -0.929253 15 6 0 0.475838 -1.395588 0.874111 16 6 0 -3.959173 -0.888805 0.467902 17 6 0 -3.520956 -0.258222 -1.770974 18 6 0 2.648819 -0.981781 1.064798 19 6 0 -5.295032 -1.111743 0.193858 20 6 0 -4.854956 -0.468469 -2.098817 21 6 0 -3.099428 2.671282 1.364291 22 6 0 2.405625 -1.334624 2.360998 23 6 0 -5.718563 -0.891593 -1.105104 24 6 0 3.945449 -0.568349 0.497393 25 6 0 -2.664478 3.753312 -0.371612 26 6 0 5.125023 -0.624022 1.248536 27 6 0 4.006355 -0.107729 -0.821939 28 6 0 6.332207 -0.226170 0.702671 29 6 0 5.208944 0.291753 -1.378970 30 6 0 6.379067 0.234943 -0.616919 31 6 0 7.627783 0.647568 -1.187578 32 1 0 -1.534377 -2.011837 1.025332 33 1 0 -0.367381 1.031256 1.152899 34 1 0 -1.840892 0.414372 1.931315 35 1 0 -0.152123 -2.126575 -1.698679 36 1 0 -1.796686 -2.698715 -1.361674 37 1 0 -0.410302 -3.496083 -0.604043 38 1 0 -1.061910 1.216732 -1.353973 39 1 0 -2.822810 0.065083 -2.532454 40 1 0 -5.975417 -1.444205 0.967203 41 1 0 -5.224006 -0.310118 -3.104717 42 1 0 -3.501691 2.306712 2.298595 43 1 0 3.091894 -1.375217 3.193046 44 1 0 -2.689627 4.510801 -1.142023 45 1 0 5.107730 -0.987206 2.269409 46 1 0 3.094625 -0.066155 -1.404078 47 1 0 7.240178 -0.273737 1.292405 48 1 0 5.246081 0.648818 -2.401642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621131 4.258392 6.295939 0.000000 5 N 5.098825 3.609363 6.181577 2.939057 0.000000 6 N 2.557018 5.304020 8.710259 3.123692 4.800030 7 N 5.965124 4.731234 6.519580 2.783513 1.353620 8 N 7.173609 4.977755 6.380102 4.795120 2.186329 9 N 9.344852 12.814197 15.787048 9.536469 11.060785 10 C 3.868200 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690241 2.947929 6.374279 2.407943 1.452773 13 C 5.022889 2.366911 4.131611 2.420320 2.913771 14 C 3.907576 4.078733 6.383871 2.817900 5.030543 15 C 1.746420 4.122565 7.830927 3.028288 4.311539 16 C 5.224233 1.354168 3.585332 3.732543 3.468007 17 C 6.263101 3.610770 3.609324 2.750840 3.655395 18 C 2.534896 6.231397 9.970693 4.402058 5.658842 19 C 6.523388 2.334337 2.343256 4.864555 4.503742 20 C 7.400923 4.104795 2.352578 4.138416 4.649507 21 C 5.974308 3.823174 6.096904 4.213006 1.339807 22 C 1.715954 5.987202 10.143484 5.145476 5.886040 23 C 7.484982 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611463 11.132782 5.194481 6.606820 25 C 7.101030 5.371560 6.595975 4.028464 2.091107 26 C 4.702330 8.697082 12.431399 6.561031 7.739803 27 C 4.972725 8.035832 11.077411 4.907446 6.669032 28 C 6.075434 9.970172 13.536624 7.480937 8.751620 29 C 6.288949 9.397001 12.299248 6.075945 7.817025 30 C 6.760022 10.287489 13.479587 7.274959 8.788687 31 C 8.189624 11.681941 14.744559 8.502946 10.026698 32 H 2.768346 2.316960 6.059569 3.303624 4.109158 33 H 3.302303 3.874603 7.430175 2.594446 2.073586 34 H 3.426730 2.292640 6.335064 3.354312 2.059988 35 H 4.375200 4.935860 6.942016 2.530223 5.197006 36 H 4.777791 3.898579 5.454454 3.106208 5.180178 37 H 3.805502 4.584551 7.067694 3.846046 5.941345 38 H 5.231064 4.596655 6.384624 0.976351 2.453996 39 H 6.480280 4.487371 4.492150 2.334600 3.854109 40 H 6.918760 2.572204 2.608139 5.835071 5.204721 41 H 8.358689 5.187642 2.592095 4.761304 5.444786 42 H 5.873630 3.460012 6.132799 4.887686 2.128966 43 H 2.451548 6.799493 11.102273 6.189601 6.712674 44 H 8.037813 6.371217 7.086714 4.624114 3.132391 45 H 4.431611 8.669625 12.663311 7.057672 7.992767 46 H 4.903116 7.418987 10.158659 3.976468 6.005811 47 H 6.773650 10.826327 14.527367 8.519934 9.660906 48 H 7.111390 9.874406 12.421816 6.227082 8.113433 6 7 8 9 10 6 N 0.000000 7 N 5.093225 0.000000 8 N 6.947745 2.248898 0.000000 9 N 7.609872 10.680605 12.642942 0.000000 10 C 3.224691 2.979998 4.502929 10.372256 0.000000 11 C 2.493754 4.459137 5.942730 10.045716 1.559517 12 C 3.568244 2.435994 3.608314 10.405400 1.545851 13 C 4.668204 3.413901 4.411644 11.817395 1.534907 14 C 3.027301 5.387653 7.030857 10.102369 2.553247 15 C 1.294894 4.904325 6.495953 8.865637 2.559134 16 C 5.508120 4.296593 4.685436 12.907904 2.568487 17 C 5.502006 3.690971 4.730430 12.220636 2.550360 18 C 1.380567 6.006307 7.749479 6.860023 4.441392 19 C 6.838264 5.214133 5.233312 14.207328 3.858552 20 C 6.834372 4.712670 5.270086 13.576146 3.841790 21 C 6.039745 2.196551 1.321868 12.233288 3.608797 22 C 2.310578 6.499930 7.949284 7.762347 4.818606 23 C 7.385862 5.360442 5.483218 14.486439 4.323989 24 C 2.459530 6.715424 8.589094 5.385711 5.549950 25 C 6.396169 1.319570 1.353749 11.705430 4.131711 26 C 3.743327 7.901453 9.662852 4.826437 6.836970 27 C 2.835621 6.502123 8.557055 4.827242 5.604652 28 C 4.877914 8.754149 10.581087 3.505928 7.933833 29 C 4.218914 7.509902 9.577988 3.506099 6.895718 30 C 5.071038 8.581782 10.544893 2.591169 7.962273 31 C 6.470540 9.713702 11.681299 1.157571 9.283574 32 H 3.325162 4.971258 6.098600 10.933561 2.140047 33 H 2.951548 2.743600 4.155593 9.429229 2.160038 34 H 4.047389 3.307180 3.916463 11.086039 2.190177 35 H 2.800495 5.296375 7.178650 9.321594 2.831435 36 H 4.063905 5.512398 6.991777 11.066391 2.771019 37 H 3.260282 6.391630 7.987807 10.147495 3.500365 38 H 3.788415 1.936383 4.070612 9.705292 1.941835 39 H 5.285136 3.541961 4.966308 11.529384 2.717360 40 H 7.564625 6.049104 5.785926 15.040521 4.718576 41 H 7.581922 5.288360 5.856404 13.996075 4.713669 42 H 6.386387 3.225862 2.150125 12.831959 4.018098 43 H 3.353033 7.361681 8.692827 7.728328 5.838057 44 H 7.104432 2.100426 2.150102 11.873769 4.966246 45 H 4.102478 8.320174 9.925640 5.627655 7.129276 46 H 2.456159 5.747514 7.889080 5.644797 4.820583 47 H 5.842589 9.707855 11.458241 3.488538 8.913238 48 H 4.847529 7.635497 9.765580 3.488565 7.219216 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531735 3.905342 3.075131 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818633 4.482316 17 C 3.573397 3.637194 1.393821 3.638619 4.925895 18 C 3.677313 4.447554 5.913084 4.281664 2.220235 19 C 4.428746 4.394621 2.447022 4.838481 5.817753 20 C 4.743184 4.798095 2.435651 4.690816 6.173752 21 C 4.908801 2.534343 3.634416 6.131014 5.437116 22 C 3.915862 4.591308 6.199819 4.752891 2.436930 23 C 5.063109 5.076350 2.789100 5.180193 6.522415 24 C 4.944727 5.565212 7.049321 5.337728 3.586704 25 C 5.647761 3.482865 4.230563 6.577859 6.158294 26 C 6.169479 6.707351 8.342671 6.602223 4.727625 27 C 5.224435 5.801372 7.058318 5.391842 4.123072 28 C 7.360381 7.830135 9.444392 7.679136 5.974445 29 C 6.585157 7.066766 8.326656 6.662274 5.506885 30 C 7.541998 7.990027 9.440544 7.708082 6.303167 31 C 8.921023 9.314729 10.743321 9.019259 7.718508 32 H 1.092440 2.818187 2.632076 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150943 2.584243 34 H 2.763594 1.088427 2.829346 4.234779 3.124240 35 H 2.166123 4.184947 3.545948 1.089664 2.747348 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781756 3.762080 39 H 3.769773 3.874664 2.128794 3.657342 4.961786 40 H 5.135174 5.076603 3.422168 5.610724 6.452110 41 H 5.629617 5.706791 3.420859 5.400956 7.035448 42 H 5.100014 2.872167 3.948726 6.410280 5.617554 43 H 4.949695 5.471038 7.202026 5.791730 3.495944 44 H 6.495763 4.466434 5.026136 7.293368 6.997885 45 H 6.352804 6.889994 8.610547 6.900633 4.854695 46 H 4.573721 5.193887 6.211226 4.641249 3.716932 47 H 8.298172 8.735690 10.428526 8.649608 6.869485 48 H 7.048102 7.491043 8.572920 6.996019 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635547 6.828709 0.000000 19 C 1.381782 2.781440 7.992509 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770529 4.311562 6.817397 4.527899 4.993299 22 C 6.655315 7.304533 1.365202 8.002893 8.564824 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911170 7.809537 1.474491 9.261420 9.175915 25 C 4.891858 4.334071 7.260545 5.559526 5.060125 26 C 9.121520 9.165381 2.508653 10.484645 10.527534 27 C 8.106998 7.588395 2.483274 9.410404 8.960100 28 C 10.315362 10.158975 3.777490 11.672010 11.535149 29 C 9.426506 8.755986 3.761400 10.713408 10.118211 30 C 10.455566 9.979254 4.268881 11.779453 11.353153 31 C 11.805025 11.200678 5.702461 13.114980 12.565614 32 H 2.729755 3.852400 4.308329 3.955255 4.813371 33 H 4.129991 4.489635 3.627333 5.458383 5.741182 34 H 2.885647 4.120915 4.780962 4.156786 5.109399 35 H 4.551899 3.852922 4.097881 5.573248 5.002606 36 H 3.361469 3.016064 5.347723 4.144465 3.856215 37 H 4.532268 4.639143 4.297088 5.493844 5.581734 38 H 4.018289 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637176 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711071 4.810472 7.082741 4.396796 5.373098 43 H 7.574995 8.343798 2.209195 8.910952 9.590539 44 H 5.775755 4.881625 7.971043 6.339220 5.513368 45 H 9.244666 9.555645 2.738131 10.608529 10.890620 46 H 7.344190 6.628531 2.670667 8.604243 7.990016 47 H 11.246492 11.188679 4.651205 12.611128 12.563064 48 H 9.763978 8.836368 4.628265 10.997784 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064766 8.843787 0.000000 24 C 7.802372 2.535993 9.801306 0.000000 25 C 2.091251 7.685063 5.607191 7.945003 0.000000 26 C 8.860814 3.022855 11.099305 1.399540 9.080874 27 C 7.936917 3.768116 9.760566 1.398756 7.720781 28 C 9.888817 4.404175 12.203765 2.419884 9.895994 29 C 9.067341 4.948844 10.994804 2.420110 8.659558 30 C 9.985129 5.207665 12.159772 2.794542 9.706946 31 C 11.210731 6.617583 13.435057 4.228140 10.781562 32 H 4.949331 4.215002 4.827123 5.691298 6.038669 33 H 3.193501 3.840111 6.118094 4.646389 3.874323 34 H 2.645576 4.612648 5.095264 6.041822 4.138875 35 H 6.409978 4.863151 5.732605 4.903151 6.530399 36 H 6.161565 5.777409 4.325810 6.400524 6.584979 37 H 7.010145 4.625237 5.933976 5.362588 7.595332 38 H 3.695424 5.686319 5.117752 5.629184 3.157135 39 H 4.696106 7.296683 3.367186 7.442482 4.277540 40 H 5.036490 8.496855 2.160049 9.970528 6.306261 41 H 5.777076 9.441129 2.140363 9.854987 5.525623 42 H 1.080579 6.939712 5.169994 8.183532 3.150172 43 H 7.619118 1.079313 9.814893 2.940431 8.493787 44 H 3.135821 8.508921 6.193680 8.515262 1.080719 45 H 9.031125 2.725887 11.340419 2.160181 9.479174 46 H 7.315990 4.032311 8.856806 2.142823 6.987244 47 H 10.751082 5.063623 13.193133 3.402070 10.820735 48 H 9.376573 5.889395 11.147972 3.402579 8.737039 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143106 8.073157 7.520610 8.388540 33 H 5.737212 4.932225 6.831420 6.168681 7.020038 34 H 7.075905 6.484080 8.289716 7.789301 8.607753 35 H 6.228323 4.705034 7.171091 5.889954 7.028756 36 H 7.682943 6.378073 8.743792 7.617220 8.718024 37 H 6.505429 5.570932 7.606658 6.820860 7.747016 38 H 6.959854 5.265412 7.809271 6.338755 7.541571 39 H 8.828296 7.042246 9.714175 8.117326 9.400674 40 H 11.134255 10.228538 12.370578 11.558893 12.568304 41 H 11.231730 9.510604 12.167551 10.591831 11.879290 42 H 9.171261 8.481628 10.279494 9.667456 10.508179 43 H 2.911877 4.308465 4.245221 5.306978 5.283366 44 H 9.651421 8.140605 10.355446 8.957898 10.039915 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339526 3.261682 0.000000 34 H 9.971844 2.607920 1.776995 0.000000 35 H 8.275507 3.056800 4.260250 4.741857 0.000000 36 H 10.002426 2.497680 4.720029 4.531781 1.773557 37 H 9.062072 2.474145 4.856489 4.875068 1.772128 38 H 8.709902 4.038313 2.607908 3.470405 3.481987 39 H 10.552861 4.316422 4.532599 4.583819 3.554028 40 H 13.930745 4.477547 6.132900 4.634449 6.440754 41 H 13.029238 5.793661 6.596468 6.109989 5.567805 42 H 11.780125 4.913388 3.572577 2.544425 6.844840 43 H 6.622372 5.148461 4.681868 5.396941 5.917529 44 H 11.017059 6.969708 4.771449 5.191000 7.127660 45 H 4.579729 6.834851 5.941181 7.096625 6.686549 46 H 4.594104 5.578115 4.441613 5.976209 3.856616 47 H 2.673828 8.949030 7.719937 9.129487 8.186922 48 H 2.673286 8.049711 6.655222 8.309914 6.110447 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983802 4.816390 0.000000 39 H 3.172102 4.713902 2.411614 0.000000 40 H 4.945630 6.135921 6.050702 4.946158 0.000000 41 H 4.526600 6.290905 4.766489 2.496798 4.293170 42 H 6.431089 7.187101 4.525687 5.368874 4.686289 43 H 6.811412 5.584024 6.681891 8.357005 9.336770 44 H 7.267923 8.342358 3.680391 4.659983 7.120909 45 H 7.986551 6.708194 7.486702 9.330524 11.168740 46 H 5.554916 4.968800 4.350298 6.025487 9.475635 47 H 9.725717 8.515273 8.840219 10.770705 13.271312 48 H 7.866898 7.239215 6.419570 8.091036 11.901760 41 42 43 44 45 41 H 0.000000 42 H 6.245794 0.000000 43 H 10.485725 7.604736 0.000000 44 H 5.789344 4.165970 9.320086 0.000000 45 H 11.665524 9.218074 2.251056 10.132361 0.000000 46 H 8.494193 7.927904 4.779874 7.380702 4.288990 47 H 13.217106 11.093191 4.694034 11.288014 2.451716 48 H 10.537390 10.067986 6.327541 8.914988 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745639 0.0626619 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7711078637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2429 767. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000695 -0.000003554 -0.000002480 2 9 0.000000483 -0.000002521 -0.000000552 3 9 -0.000000322 0.000001670 0.000000483 4 8 -0.000000369 0.000001690 0.000000705 5 7 0.000000298 -0.000001063 0.000003236 6 7 0.000000201 -0.000000324 -0.000001633 7 7 -0.000000351 0.000000495 0.000004568 8 7 0.000000041 -0.000000901 0.000006066 9 7 -0.000000428 0.000002513 -0.000000855 10 6 0.000000012 0.000000138 0.000000265 11 6 0.000000173 -0.000000433 -0.000001800 12 6 0.000000177 -0.000001350 0.000001606 13 6 -0.000000052 0.000000553 0.000000242 14 6 -0.000000161 0.000001215 -0.000003150 15 6 0.000000245 -0.000001213 -0.000001896 16 6 0.000000164 -0.000000863 0.000000205 17 6 -0.000000495 0.000002318 0.000000641 18 6 0.000000335 -0.000001368 -0.000002019 19 6 0.000000059 -0.000000468 -0.000000042 20 6 -0.000000601 0.000002684 0.000000805 21 6 0.000000336 -0.000002146 0.000004673 22 6 0.000000723 -0.000003166 -0.000002437 23 6 -0.000000232 0.000001329 0.000000357 24 6 0.000000098 -0.000000595 -0.000001697 25 6 -0.000000143 0.000000278 0.000006030 26 6 0.000000272 -0.000001543 -0.000002146 27 6 -0.000000224 0.000001164 -0.000001004 28 6 0.000000200 -0.000000765 -0.000001843 29 6 -0.000000398 0.000001995 -0.000000897 30 6 -0.000000124 0.000001026 -0.000001268 31 6 -0.000000380 0.000001846 -0.000000999 32 1 0.000000325 -0.000001496 -0.000002237 33 1 0.000000270 -0.000001639 0.000001640 34 1 0.000000498 -0.000002775 0.000001196 35 1 -0.000000377 0.000002310 -0.000002771 36 1 -0.000000291 0.000001785 -0.000003122 37 1 -0.000000046 0.000000788 -0.000004582 38 1 -0.000000394 0.000001819 0.000002081 39 1 -0.000000664 0.000003374 0.000000964 40 1 0.000000308 -0.000001559 -0.000000271 41 1 -0.000000799 0.000004080 0.000001102 42 1 0.000000488 -0.000003332 0.000004325 43 1 0.000000900 -0.000004335 -0.000002582 44 1 -0.000000455 0.000001454 0.000007073 45 1 0.000000644 -0.000002957 -0.000002581 46 1 -0.000000348 0.000001974 -0.000000813 47 1 0.000000355 -0.000001542 -0.000002178 48 1 -0.000000646 0.000003411 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007073 RMS 0.000001919 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 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 9.32D-11 DEPred=-5.22D-12 R=-1.79D+01 Trust test=-1.79D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18367 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.99134854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35659 0.64341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62613 -0.00000 -0.00000 0.00000 0.00000 2.62613 R31 2.04561 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 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.789486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737022 2.564742 2 9 0 -3.544785 -1.107390 1.738444 3 9 0 -7.011327 -1.099647 -1.401458 4 8 0 -0.866041 0.263522 -1.274667 5 7 0 -2.120291 2.042330 0.700365 6 7 0 1.542532 -1.025588 0.240068 7 7 0 -1.828679 2.733645 -0.426282 8 7 0 -3.467644 3.764063 0.718085 9 7 0 8.636058 0.981066 -1.648154 10 6 0 -1.556170 -0.220542 -0.145388 11 6 0 -0.890697 -1.571290 0.260466 12 6 0 -1.423980 0.804108 1.004512 13 6 0 -3.034903 -0.459603 -0.480263 14 6 0 -0.808288 -2.532531 -0.929256 15 6 0 0.475837 -1.395590 0.874109 16 6 0 -3.959174 -0.888807 0.467902 17 6 0 -3.520958 -0.258220 -1.770973 18 6 0 2.648818 -0.981782 1.064797 19 6 0 -5.295033 -1.111745 0.193859 20 6 0 -4.854958 -0.468467 -2.098816 21 6 0 -3.099422 2.671285 1.364293 22 6 0 2.405624 -1.334627 2.360997 23 6 0 -5.718564 -0.891593 -1.105103 24 6 0 3.945448 -0.568349 0.497393 25 6 0 -2.664472 3.753314 -0.371610 26 6 0 5.125021 -0.624013 1.248539 27 6 0 4.006355 -0.107736 -0.821942 28 6 0 6.332204 -0.226160 0.702674 29 6 0 5.208944 0.291746 -1.378972 30 6 0 6.379066 0.234945 -0.616918 31 6 0 7.627782 0.647571 -1.187577 32 1 0 -1.534378 -2.011839 1.025330 33 1 0 -0.367381 1.031253 1.152900 34 1 0 -1.840893 0.414370 1.931314 35 1 0 -0.152123 -2.126575 -1.698681 36 1 0 -1.796687 -2.698715 -1.361677 37 1 0 -0.410303 -3.496084 -0.604046 38 1 0 -1.061910 1.216731 -1.353974 39 1 0 -2.822813 0.065085 -2.532453 40 1 0 -5.975417 -1.444208 0.967203 41 1 0 -5.224008 -0.310115 -3.104715 42 1 0 -3.501685 2.306717 2.298598 43 1 0 3.091893 -1.375222 3.193044 44 1 0 -2.689619 4.510803 -1.142021 45 1 0 5.107727 -0.987191 2.269415 46 1 0 3.094627 -0.066168 -1.404083 47 1 0 7.240174 -0.273721 1.292411 48 1 0 5.246082 0.648806 -2.401647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621132 4.258392 6.295939 0.000000 5 N 5.098826 3.609367 6.181579 2.939057 0.000000 6 N 2.557018 5.304019 8.710259 3.123692 4.800028 7 N 5.965125 4.731237 6.519582 2.783512 1.353620 8 N 7.173609 4.977764 6.380112 4.795121 2.186329 9 N 9.344853 12.814196 15.787049 9.536469 11.060781 10 C 3.868201 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073077 6.359761 2.392442 3.842351 12 C 3.690242 2.947930 6.374279 2.407943 1.452773 13 C 5.022889 2.366911 4.131611 2.420320 2.913772 14 C 3.907576 4.078732 6.383872 2.817899 5.030544 15 C 1.746420 4.122564 7.830927 3.028289 4.311539 16 C 5.224232 1.354168 3.585332 3.732543 3.468010 17 C 6.263101 3.610770 3.609324 2.750840 3.655395 18 C 2.534896 6.231396 9.970693 4.402058 5.658840 19 C 6.523387 2.334337 2.343256 4.864555 4.503745 20 C 7.400923 4.104795 2.352578 4.138416 4.649508 21 C 5.974308 3.823182 6.096911 4.213007 1.339807 22 C 1.715954 5.987201 10.143484 5.145477 5.886039 23 C 7.484981 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611462 11.132782 5.194481 6.606817 25 C 7.101030 5.371566 6.595982 4.028463 2.091107 26 C 4.702330 8.697079 12.431398 6.561030 7.739795 27 C 4.972725 8.035832 11.077412 4.907448 6.669033 28 C 6.075434 9.970170 13.536624 7.480936 8.751613 29 C 6.288949 9.397001 12.299249 6.075946 7.817025 30 C 6.760022 10.287488 13.479587 7.274959 8.788683 31 C 8.189624 11.681940 14.744559 8.502947 10.026694 32 H 2.768345 2.316958 6.059569 3.303624 4.109159 33 H 3.302302 3.874603 7.430175 2.594447 2.073586 34 H 3.426732 2.292640 6.335062 3.354312 2.059989 35 H 4.375199 4.935860 6.942017 2.530223 5.197006 36 H 4.777790 3.898578 5.454455 3.106207 5.180178 37 H 3.805502 4.584550 7.067694 3.846046 5.941345 38 H 5.231065 4.596656 6.384624 0.976351 2.453994 39 H 6.480281 4.487371 4.492150 2.334600 3.854108 40 H 6.918759 2.572204 2.608139 5.835071 5.204724 41 H 8.358689 5.187642 2.592095 4.761304 5.444786 42 H 5.873631 3.460022 6.132807 4.887687 2.128966 43 H 2.451548 6.799492 11.102273 6.189602 6.712673 44 H 8.037813 6.371222 7.086722 4.624114 3.132391 45 H 4.431611 8.669621 12.663310 7.057670 7.992757 46 H 4.903117 7.418989 10.158661 3.976472 6.005816 47 H 6.773649 10.826324 14.527367 8.519932 9.660897 48 H 7.111390 9.874407 12.421818 6.227084 8.113436 6 7 8 9 10 6 N 0.000000 7 N 5.093223 0.000000 8 N 6.947742 2.248898 0.000000 9 N 7.609872 10.680600 12.642933 0.000000 10 C 3.224691 2.979997 4.502932 10.372256 0.000000 11 C 2.493755 4.459137 5.942732 10.045716 1.559517 12 C 3.568243 2.435994 3.608314 10.405399 1.545851 13 C 4.668204 3.413901 4.411650 11.817395 1.534907 14 C 3.027301 5.387651 7.030860 10.102369 2.553247 15 C 1.294894 4.904324 6.495953 8.865637 2.559134 16 C 5.508120 4.296596 4.685444 12.907904 2.568488 17 C 5.502007 3.690971 4.730435 12.220637 2.550360 18 C 1.380567 6.006305 7.749475 6.860023 4.441392 19 C 6.838264 5.214135 5.233322 14.207328 3.858552 20 C 6.834372 4.712670 5.270093 13.576147 3.841790 21 C 6.039742 2.196551 1.321868 12.233281 3.608799 22 C 2.310578 6.499929 7.949282 7.762347 4.818606 23 C 7.385862 5.360444 5.483228 14.486440 4.323989 24 C 2.459530 6.715421 8.589088 5.385711 5.549949 25 C 6.396166 1.319570 1.353749 11.705422 4.131712 26 C 3.743327 7.901445 9.662840 4.826437 6.836968 27 C 2.835620 6.502124 8.557054 4.827242 5.604654 28 C 4.877914 8.754142 10.581074 3.505928 7.933832 29 C 4.218914 7.509902 9.577986 3.506099 6.895719 30 C 5.071038 8.581778 10.544885 2.591169 7.962272 31 C 6.470540 9.713697 11.681290 1.157571 9.283574 32 H 3.325162 4.971258 6.098603 10.933561 2.140047 33 H 2.951546 2.743601 4.155592 9.429228 2.160038 34 H 4.047389 3.307180 3.916463 11.086038 2.190176 35 H 2.800496 5.296374 7.178652 9.321594 2.831435 36 H 4.063905 5.512397 6.991781 11.066392 2.771019 37 H 3.260283 6.391629 7.987809 10.147496 3.500365 38 H 3.788414 1.936382 4.070611 9.705291 1.941836 39 H 5.285138 3.541959 4.966310 11.529385 2.717360 40 H 7.564624 6.049107 5.785938 15.040521 4.718577 41 H 7.581923 5.288360 5.856410 13.996077 4.713669 42 H 6.386385 3.225862 2.150125 12.831952 4.018100 43 H 3.353033 7.361680 8.692825 7.728328 5.838057 44 H 7.104428 2.100426 2.150102 11.873760 4.966247 45 H 4.102479 8.320163 9.925624 5.627655 7.129274 46 H 2.456158 5.747520 7.889085 5.644797 4.820586 47 H 5.842589 9.707845 11.458225 3.488538 8.913236 48 H 4.847528 7.635500 9.765581 3.488565 7.219218 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905342 3.075132 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818633 4.482315 17 C 3.573398 3.637194 1.393821 3.638620 4.925895 18 C 3.677314 4.447553 5.913084 4.281665 2.220235 19 C 4.428746 4.394622 2.447022 4.838481 5.817753 20 C 4.743184 4.798094 2.435651 4.690817 6.173753 21 C 4.908803 2.534343 3.634421 6.131016 5.437116 22 C 3.915862 4.591308 6.199819 4.752891 2.436930 23 C 5.063109 5.076350 2.789100 5.180194 6.522415 24 C 4.944727 5.565210 7.049321 5.337728 3.586704 25 C 5.647762 3.482865 4.230567 6.577860 6.158293 26 C 6.169480 6.707346 8.342670 6.602226 4.727625 27 C 5.224435 5.801374 7.058319 5.391840 4.123071 28 C 7.360382 7.830131 9.444391 7.679139 5.974445 29 C 6.585156 7.066767 8.326657 6.662272 5.506885 30 C 7.541998 7.990026 9.440544 7.708083 6.303167 31 C 8.921023 9.314728 10.743322 9.019260 7.718508 32 H 1.092440 2.818187 2.632076 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150943 2.584242 34 H 2.763594 1.088427 2.829345 4.234780 3.124240 35 H 2.166123 4.184946 3.545949 1.089664 2.747348 36 H 2.173305 4.243528 2.706232 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781755 3.762080 39 H 3.769774 3.874663 2.128794 3.657343 4.961787 40 H 5.135174 5.076603 3.422168 5.610724 6.452109 41 H 5.629618 5.706791 3.420859 5.400957 7.035449 42 H 5.100017 2.872167 3.948731 6.410284 5.617555 43 H 4.949695 5.471039 7.202025 5.791730 3.495944 44 H 6.495764 4.466434 5.026139 7.293369 6.997883 45 H 6.352805 6.889987 8.610545 6.900638 4.854696 46 H 4.573720 5.193892 6.211228 4.641244 3.716931 47 H 8.298172 8.735684 10.428525 8.649611 6.869485 48 H 7.048101 7.491046 8.572922 6.996016 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635547 6.828710 0.000000 19 C 1.381782 2.781440 7.992508 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770537 4.311565 6.817394 4.527907 4.993304 22 C 6.655315 7.304533 1.365202 8.002892 8.564825 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911169 7.809538 1.474491 9.261420 9.175915 25 C 4.891863 4.334074 7.260541 5.559533 5.060130 26 C 9.121518 9.165381 2.508653 10.484643 10.527534 27 C 8.106998 7.588396 2.483274 9.410404 8.960101 28 C 10.315361 10.158975 3.777490 11.672009 11.535149 29 C 9.426507 8.755988 3.761400 10.713408 10.118213 30 C 10.455565 9.979255 4.268881 11.779453 11.353154 31 C 11.805024 11.200679 5.702461 13.114979 12.565615 32 H 2.729755 3.852401 4.308329 3.955255 4.813371 33 H 4.129991 4.489635 3.627331 5.458383 5.741182 34 H 2.885647 4.120913 4.780962 4.156784 5.109397 35 H 4.551899 3.852924 4.097882 5.573249 5.002608 36 H 3.361469 3.016065 5.347724 4.144465 3.856216 37 H 4.532268 4.639144 4.297089 5.493843 5.581735 38 H 4.018290 2.897635 4.945040 5.073156 4.216859 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637176 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711080 4.810476 7.082737 4.396806 5.373104 43 H 7.574994 8.343798 2.209195 8.910952 9.590539 44 H 5.775761 4.881628 7.971038 6.339227 5.513373 45 H 9.244664 9.555644 2.738131 10.608527 10.890620 46 H 7.344192 6.628533 2.670667 8.604245 7.990019 47 H 11.246490 11.188679 4.651205 12.611127 12.563064 48 H 9.763980 8.836371 4.628265 10.997786 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064773 8.843787 0.000000 24 C 7.802367 2.535992 9.801306 0.000000 25 C 2.091251 7.685061 5.607197 7.944997 0.000000 26 C 8.860804 3.022855 11.099305 1.399540 9.080863 27 C 7.936917 3.768116 9.760567 1.398756 7.720780 28 C 9.888806 4.404175 12.203765 2.419884 9.895983 29 C 9.067340 4.948844 10.994805 2.420110 8.659556 30 C 9.985123 5.207665 12.159772 2.794542 9.706939 31 C 11.210725 6.617583 13.435058 4.228140 10.781555 32 H 4.949335 4.215002 4.827122 5.691298 6.038671 33 H 3.193500 3.840110 6.118094 4.646387 3.874323 34 H 2.645576 4.612649 5.095262 6.041822 4.138875 35 H 6.409980 4.863151 5.732607 4.903151 6.530399 36 H 6.161569 5.777409 4.325811 6.400524 6.584980 37 H 7.010147 4.625237 5.933976 5.362589 7.595333 38 H 3.695423 5.686319 5.117753 5.629183 3.157134 39 H 4.696108 7.296684 3.367186 7.442483 4.277540 40 H 5.036499 8.496854 2.160049 9.970527 6.306269 41 H 5.777080 9.441130 2.140363 9.854988 5.525627 42 H 1.080579 6.939710 5.170002 8.183527 3.150172 43 H 7.619116 1.079313 9.814893 2.940431 8.493785 44 H 3.135821 8.508918 6.193687 8.515255 1.080719 45 H 9.031112 2.725886 11.340418 2.160181 9.479160 46 H 7.315995 4.032311 8.856808 2.142823 6.987250 47 H 10.751068 5.063622 13.193132 3.402070 10.820720 48 H 9.376575 5.889395 11.147974 3.402579 8.737041 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143105 8.073157 7.520609 8.388540 33 H 5.737206 4.932227 6.831415 6.168683 7.020036 34 H 7.075901 6.484083 8.289714 7.789303 8.607753 35 H 6.228326 4.705032 7.171093 5.889952 7.028756 36 H 7.682946 6.378070 8.743794 7.617219 8.718025 37 H 6.505434 5.570929 7.606663 6.820858 7.747017 38 H 6.959851 5.265415 7.809268 6.338757 7.541570 39 H 8.828296 7.042248 9.714175 8.117328 9.400675 40 H 11.134253 10.228538 12.370576 11.558894 12.568304 41 H 11.231730 9.510606 12.167551 10.591833 11.879291 42 H 9.171251 8.481628 10.279484 9.667454 10.508173 43 H 2.911876 4.308465 4.245221 5.306978 5.283366 44 H 9.651410 8.140604 10.355434 8.957895 10.039907 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339525 3.261681 0.000000 34 H 9.971844 2.607921 1.776995 0.000000 35 H 8.275508 3.056800 4.260249 4.741857 0.000000 36 H 10.002427 2.497680 4.720029 4.531782 1.773557 37 H 9.062074 2.474145 4.856488 4.875069 1.772128 38 H 8.709901 4.038313 2.607909 3.470405 3.481986 39 H 10.552862 4.316422 4.532599 4.583818 3.554030 40 H 13.930744 4.477546 6.132900 4.634449 6.440754 41 H 13.029240 5.793661 6.596468 6.109987 5.567807 42 H 11.780119 4.913393 3.572575 2.544425 6.844842 43 H 6.622372 5.148461 4.681868 5.396942 5.917529 44 H 11.017050 6.969709 4.771449 5.191000 7.127660 45 H 4.579729 6.834852 5.941172 7.096619 6.686554 46 H 4.594104 5.578114 4.441620 5.976215 3.856611 47 H 2.673828 8.949031 7.719930 9.129483 8.186926 48 H 2.673286 8.049710 6.655226 8.309917 6.110443 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983801 4.816390 0.000000 39 H 3.172104 4.713903 2.411614 0.000000 40 H 4.945631 6.135921 6.050703 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293169 42 H 6.431094 7.187105 4.525687 5.368876 4.686299 43 H 6.811412 5.584024 6.681891 8.357006 9.336769 44 H 7.267924 8.342358 3.680390 4.659984 7.120917 45 H 7.986555 6.708202 7.486697 9.330524 11.168738 46 H 5.554912 4.968793 4.350304 6.025490 9.475637 47 H 9.725720 8.515279 8.840215 10.770705 13.271310 48 H 7.866894 7.239210 6.419574 8.091039 11.901761 41 42 43 44 45 41 H 0.000000 42 H 6.245799 0.000000 43 H 10.485726 7.604733 0.000000 44 H 5.789348 4.165970 9.320084 0.000000 45 H 11.665524 9.218060 2.251054 10.132346 0.000000 46 H 8.494195 7.927909 4.779875 7.380707 4.288990 47 H 13.217106 11.093178 4.694033 11.287999 2.451716 48 H 10.537392 10.067988 6.327542 8.914989 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626620 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7709757978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2421 910. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3087 378. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000772 -0.000003537 -0.000002502 2 9 0.000000505 -0.000002525 -0.000000461 3 9 -0.000000346 0.000001675 0.000000480 4 8 -0.000000353 0.000001700 0.000000714 5 7 0.000000068 -0.000001017 0.000003526 6 7 0.000000075 -0.000000338 -0.000001735 7 7 -0.000000121 0.000000504 0.000004333 8 7 0.000000089 -0.000001222 0.000006252 9 7 -0.000000548 0.000002495 -0.000000794 10 6 -0.000000039 0.000000113 0.000000212 11 6 0.000000139 -0.000000426 -0.000001816 12 6 0.000000253 -0.000001489 0.000001604 13 6 -0.000000126 0.000000537 0.000000283 14 6 -0.000000170 0.000001238 -0.000003149 15 6 0.000000250 -0.000001205 -0.000001890 16 6 0.000000142 -0.000000797 -0.000000075 17 6 -0.000000426 0.000002287 0.000000746 18 6 0.000000295 -0.000001424 -0.000001925 19 6 0.000000121 -0.000000457 0.000000017 20 6 -0.000000548 0.000002699 0.000000768 21 6 0.000000237 -0.000001972 0.000004667 22 6 0.000000676 -0.000003197 -0.000002308 23 6 -0.000000263 0.000001309 0.000000423 24 6 0.000000185 -0.000000582 -0.000001712 25 6 -0.000000253 0.000000415 0.000006003 26 6 0.000000373 -0.000001614 -0.000002110 27 6 -0.000000216 0.000001262 -0.000001102 28 6 0.000000185 -0.000000844 -0.000001829 29 6 -0.000000431 0.000002069 -0.000000892 30 6 -0.000000240 0.000001002 -0.000001227 31 6 -0.000000142 0.000001912 -0.000001111 32 1 0.000000350 -0.000001498 -0.000002238 33 1 0.000000284 -0.000001624 0.000001639 34 1 0.000000504 -0.000002737 0.000001181 35 1 -0.000000387 0.000002299 -0.000002760 36 1 -0.000000270 0.000001788 -0.000003113 37 1 -0.000000046 0.000000788 -0.000004582 38 1 -0.000000391 0.000001801 0.000002074 39 1 -0.000000677 0.000003360 0.000000963 40 1 0.000000303 -0.000001548 -0.000000276 41 1 -0.000000813 0.000004077 0.000001079 42 1 0.000000563 -0.000003291 0.000004184 43 1 0.000000892 -0.000004326 -0.000002599 44 1 -0.000000445 0.000001455 0.000007041 45 1 0.000000647 -0.000003013 -0.000002614 46 1 -0.000000374 0.000002024 -0.000000794 47 1 0.000000372 -0.000001596 -0.000002196 48 1 -0.000000653 0.000003470 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007041 RMS 0.000001922 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 0.000000039 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.82D-11 DEPred=-6.79D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18367 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.83396406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59181 0.40819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 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3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 0.00000 -3.13613 D102 0.01243 0.00000 0.00000 -0.00000 0.00000 0.01243 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D105 3.13725 -0.00000 -0.00000 0.00000 -0.00000 3.13725 D106 -0.00254 0.00000 -0.00000 0.00000 -0.00000 -0.00254 D107 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 -0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D111 3.13200 0.00000 -0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.121667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737016 2.564744 2 9 0 -3.544786 -1.107388 1.738443 3 9 0 -7.011325 -1.099649 -1.401463 4 8 0 -0.866040 0.263525 -1.274665 5 7 0 -2.120295 2.042331 0.700367 6 7 0 1.542533 -1.025587 0.240069 7 7 0 -1.828682 2.733647 -0.426278 8 7 0 -3.467654 3.764058 0.718084 9 7 0 8.636061 0.981059 -1.648158 10 6 0 -1.556170 -0.220540 -0.145387 11 6 0 -0.890696 -1.571288 0.260468 12 6 0 -1.423982 0.804110 1.004514 13 6 0 -3.034901 -0.459602 -0.480264 14 6 0 -0.808287 -2.532529 -0.929254 15 6 0 0.475838 -1.395587 0.874111 16 6 0 -3.959173 -0.888806 0.467902 17 6 0 -3.520956 -0.258220 -1.770974 18 6 0 2.648819 -0.981780 1.064798 19 6 0 -5.295032 -1.111744 0.193856 20 6 0 -4.854955 -0.468468 -2.098818 21 6 0 -3.099430 2.671282 1.364293 22 6 0 2.405625 -1.334622 2.360998 23 6 0 -5.718562 -0.891594 -1.105106 24 6 0 3.945449 -0.568349 0.497392 25 6 0 -2.664479 3.753313 -0.371609 26 6 0 5.125023 -0.624017 1.248537 27 6 0 4.006356 -0.107735 -0.821942 28 6 0 6.332206 -0.226166 0.702671 29 6 0 5.208945 0.291746 -1.378973 30 6 0 6.379068 0.234941 -0.616920 31 6 0 7.627784 0.647564 -1.187580 32 1 0 -1.534377 -2.011837 1.025331 33 1 0 -0.367383 1.031256 1.152902 34 1 0 -1.840894 0.414371 1.931316 35 1 0 -0.152123 -2.126572 -1.698679 36 1 0 -1.796686 -2.698713 -1.361675 37 1 0 -0.410301 -3.496082 -0.604044 38 1 0 -1.061910 1.216734 -1.353971 39 1 0 -2.822810 0.065085 -2.532454 40 1 0 -5.975418 -1.444208 0.967200 41 1 0 -5.224004 -0.310117 -3.104718 42 1 0 -3.501694 2.306711 2.298596 43 1 0 3.091894 -1.375216 3.193046 44 1 0 -2.689627 4.510802 -1.142019 45 1 0 5.107729 -0.987197 2.269412 46 1 0 3.094627 -0.066164 -1.404081 47 1 0 7.240177 -0.273730 1.292406 48 1 0 5.246083 0.648807 -2.401647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739299 4.677175 0.000000 4 O 4.621130 4.258392 6.295939 0.000000 5 N 5.098824 3.609363 6.181577 2.939057 0.000000 6 N 2.557018 5.304021 8.710259 3.123692 4.800032 7 N 5.965123 4.731235 6.519581 2.783513 1.353620 8 N 7.173608 4.977757 6.380104 4.795120 2.186329 9 N 9.344853 12.814199 15.787048 9.536470 11.060789 10 C 3.868200 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690241 2.947929 6.374279 2.407943 1.452773 13 C 5.022889 2.366911 4.131611 2.420320 2.913771 14 C 3.907576 4.078733 6.383871 2.817900 5.030544 15 C 1.746420 4.122565 7.830927 3.028288 4.311540 16 C 5.224233 1.354168 3.585332 3.732543 3.468008 17 C 6.263101 3.610770 3.609324 2.750840 3.655395 18 C 2.534896 6.231398 9.970693 4.402057 5.658844 19 C 6.523389 2.334337 2.343256 4.864555 4.503743 20 C 7.400923 4.104795 2.352578 4.138416 4.649507 21 C 5.974307 3.823176 6.096905 4.213006 1.339807 22 C 1.715954 5.987203 10.143484 5.145475 5.886040 23 C 7.484982 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611464 11.132782 5.194481 6.606822 25 C 7.101029 5.371561 6.595977 4.028463 2.091107 26 C 4.702330 8.697082 12.431398 6.561030 7.739802 27 C 4.972725 8.035834 11.077411 4.907447 6.669037 28 C 6.075434 9.970173 13.536624 7.480936 8.751621 29 C 6.288949 9.397003 12.299248 6.075946 7.817030 30 C 6.760022 10.287490 13.479587 7.274959 8.788690 31 C 8.189624 11.681943 14.744559 8.502947 10.026702 32 H 2.768346 2.316960 6.059569 3.303624 4.109158 33 H 3.302301 3.874602 7.430175 2.594447 2.073586 34 H 3.426730 2.292640 6.335063 3.354312 2.059988 35 H 4.375200 4.935860 6.942014 2.530224 5.197006 36 H 4.777791 3.898577 5.454453 3.106208 5.180178 37 H 3.805503 4.584551 7.067693 3.846046 5.941345 38 H 5.231063 4.596655 6.384624 0.976351 2.453995 39 H 6.480280 4.487371 4.492150 2.334600 3.854109 40 H 6.918761 2.572204 2.608139 5.835071 5.204721 41 H 8.358689 5.187642 2.592095 4.761304 5.444786 42 H 5.873631 3.460014 6.132800 4.887686 2.128966 43 H 2.451548 6.799494 11.102274 6.189600 6.712674 44 H 8.037812 6.371218 7.086716 4.624114 3.132391 45 H 4.431610 8.669625 12.663311 7.057670 7.992764 46 H 4.903117 7.418990 10.158659 3.976471 6.005819 47 H 6.773649 10.826327 14.527367 8.519933 9.660905 48 H 7.111390 9.874408 12.421816 6.227084 8.113441 6 7 8 9 10 6 N 0.000000 7 N 5.093226 0.000000 8 N 6.947746 2.248898 0.000000 9 N 7.609872 10.680608 12.642947 0.000000 10 C 3.224692 2.979998 4.502930 10.372257 0.000000 11 C 2.493754 4.459137 5.942730 10.045716 1.559517 12 C 3.568246 2.435994 3.608314 10.405404 1.545851 13 C 4.668204 3.413901 4.411645 11.817395 1.534907 14 C 3.027300 5.387653 7.030858 10.102367 2.553247 15 C 1.294894 4.904325 6.495954 8.865637 2.559134 16 C 5.508121 4.296594 4.685437 12.907905 2.568487 17 C 5.502006 3.690971 4.730431 12.220636 2.550360 18 C 1.380567 6.006308 7.749480 6.860023 4.441393 19 C 6.838265 5.214133 5.233314 14.207329 3.858552 20 C 6.834372 4.712671 5.270087 13.576146 3.841790 21 C 6.039747 2.196551 1.321868 12.233292 3.608797 22 C 2.310578 6.499930 7.949284 7.762347 4.818606 23 C 7.385862 5.360443 5.483220 14.486439 4.323989 24 C 2.459530 6.715426 8.589096 5.385711 5.549950 25 C 6.396170 1.319570 1.353749 11.705434 4.131711 26 C 3.743327 7.901451 9.662851 4.826437 6.836970 27 C 2.835620 6.502128 8.557061 4.827242 5.604654 28 C 4.877914 8.754149 10.581087 3.505928 7.933834 29 C 4.218914 7.509907 9.577995 3.506099 6.895720 30 C 5.071038 8.581785 10.544897 2.591169 7.962274 31 C 6.470540 9.713705 11.681303 1.157571 9.283576 32 H 3.325162 4.971258 6.098600 10.933561 2.140047 33 H 2.951550 2.743600 4.155593 9.429234 2.160038 34 H 4.047392 3.307180 3.916463 11.086043 2.190177 35 H 2.800495 5.296375 7.178650 9.321592 2.831435 36 H 4.063904 5.512398 6.991777 11.066390 2.771019 37 H 3.260281 6.391630 7.987807 10.147493 3.500365 38 H 3.788416 1.936383 4.070611 9.705294 1.941836 39 H 5.285136 3.541961 4.966308 11.529384 2.717360 40 H 7.564625 6.049105 5.785928 15.040522 4.718576 41 H 7.581921 5.288360 5.856405 13.996075 4.713669 42 H 6.386389 3.225862 2.150125 12.831964 4.018098 43 H 3.353033 7.361680 8.692827 7.728328 5.838057 44 H 7.104432 2.100426 2.150102 11.873773 4.966246 45 H 4.102478 8.320170 9.925636 5.627655 7.129275 46 H 2.456159 5.747522 7.889089 5.644797 4.820586 47 H 5.842589 9.707853 11.458239 3.488538 8.913237 48 H 4.847529 7.635505 9.765589 3.488565 7.219219 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531735 3.905342 3.075131 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818632 4.482316 17 C 3.573397 3.637194 1.393821 3.638618 4.925895 18 C 3.677313 4.447555 5.913084 4.281664 2.220235 19 C 4.428746 4.394621 2.447022 4.838480 5.817753 20 C 4.743184 4.798094 2.435651 4.690815 6.173752 21 C 4.908801 2.534343 3.634417 6.131014 5.437117 22 C 3.915862 4.591309 6.199819 4.752891 2.436930 23 C 5.063108 5.076350 2.789100 5.180192 6.522415 24 C 4.944726 5.565214 7.049322 5.337727 3.586704 25 C 5.647761 3.482865 4.230564 6.577859 6.158294 26 C 6.169480 6.707351 8.342671 6.602224 4.727625 27 C 5.224435 5.801377 7.058319 5.391840 4.123072 28 C 7.360381 7.830136 9.444392 7.679136 5.974445 29 C 6.585156 7.066771 8.326657 6.662271 5.506885 30 C 7.541998 7.990030 9.440545 7.708081 6.303167 31 C 8.921023 9.314733 10.743322 9.019258 7.718508 32 H 1.092440 2.818187 2.632076 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150944 2.584244 34 H 2.763594 1.088427 2.829346 4.234779 3.124241 35 H 2.166123 4.184947 3.545947 1.089664 2.747349 36 H 2.173305 4.243528 2.706231 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781756 3.762079 39 H 3.769773 3.874664 2.128794 3.657342 4.961786 40 H 5.135174 5.076603 3.422168 5.610723 6.452110 41 H 5.629617 5.706791 3.420859 5.400955 7.035448 42 H 5.100014 2.872167 3.948727 6.410280 5.617555 43 H 4.949695 5.471039 7.202026 5.791730 3.495944 44 H 6.495763 4.466434 5.026137 7.293368 6.997884 45 H 6.352804 6.889993 8.610546 6.900635 4.854695 46 H 4.573721 5.193894 6.211228 4.641245 3.716932 47 H 8.298172 8.735690 10.428526 8.649609 6.869485 48 H 7.048101 7.491049 8.572922 6.996016 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635548 6.828709 0.000000 19 C 1.381782 2.781440 7.992509 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770531 4.311562 6.817399 4.527900 4.993300 22 C 6.655316 7.304533 1.365202 8.002894 8.564824 23 C 2.360044 2.382019 8.644634 1.383888 1.382866 24 C 7.911171 7.809537 1.474491 9.261421 9.175914 25 C 4.891859 4.334072 7.260545 5.559528 5.060126 26 C 9.121520 9.165381 2.508653 10.484645 10.527533 27 C 8.106999 7.588395 2.483274 9.410404 8.960100 28 C 10.315363 10.158974 3.777490 11.672010 11.535148 29 C 9.426508 8.755987 3.761400 10.713408 10.118211 30 C 10.455567 9.979254 4.268881 11.779454 11.353153 31 C 11.805026 11.200678 5.702461 13.114980 12.565614 32 H 2.729756 3.852401 4.308329 3.955256 4.813371 33 H 4.129991 4.489635 3.627335 5.458383 5.741182 34 H 2.885647 4.120915 4.780965 4.156785 5.109398 35 H 4.551898 3.852921 4.097881 5.573247 5.002605 36 H 3.361468 3.016064 5.347723 4.144463 3.856214 37 H 4.532268 4.639143 4.297087 5.493843 5.581733 38 H 4.018290 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637177 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711072 4.810472 7.082743 4.396797 5.373099 43 H 7.574996 8.343797 2.209195 8.910953 9.590539 44 H 5.775756 4.881626 7.971043 6.339221 5.513370 45 H 9.244666 9.555644 2.738131 10.608529 10.890620 46 H 7.344192 6.628532 2.670667 8.604244 7.990016 47 H 11.246492 11.188679 4.651205 12.611128 12.563063 48 H 9.763980 8.836369 4.628265 10.997786 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064767 8.843787 0.000000 24 C 7.802374 2.535992 9.801306 0.000000 25 C 2.091251 7.685063 5.607192 7.945004 0.000000 26 C 8.860814 3.022855 11.099305 1.399540 9.080872 27 C 7.936923 3.768116 9.760566 1.398756 7.720786 28 C 9.888817 4.404175 12.203765 2.419884 9.895994 29 C 9.067348 4.948844 10.994804 2.420110 8.659564 30 C 9.985133 5.207665 12.159772 2.794542 9.706949 31 C 11.210736 6.617583 13.435057 4.228140 10.781566 32 H 4.949332 4.215002 4.827123 5.691298 6.038670 33 H 3.193501 3.840111 6.118094 4.646392 3.874323 34 H 2.645576 4.612650 5.095263 6.041825 4.138875 35 H 6.409978 4.863151 5.732604 4.903151 6.530399 36 H 6.161566 5.777409 4.325809 6.400523 6.584979 37 H 7.010145 4.625237 5.933975 5.362587 7.595332 38 H 3.695423 5.686318 5.117752 5.629185 3.157135 39 H 4.696106 7.296683 3.367186 7.442482 4.277540 40 H 5.036491 8.496856 2.160049 9.970529 6.306263 41 H 5.777077 9.441129 2.140363 9.854987 5.525624 42 H 1.080579 6.939713 5.169995 8.183535 3.150172 43 H 7.619119 1.079313 9.814894 2.940431 8.493786 44 H 3.135821 8.508920 6.193682 8.515262 1.080719 45 H 9.031122 2.725887 11.340419 2.160181 9.479170 46 H 7.315999 4.032311 8.856807 2.142823 6.987253 47 H 10.751081 5.063622 13.193133 3.402070 10.820732 48 H 9.376582 5.889395 11.147973 3.402579 8.737048 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143106 8.073157 7.520609 8.388540 33 H 5.737212 4.932231 6.831421 6.168687 7.020042 34 H 7.075906 6.484085 8.289719 7.789306 8.607757 35 H 6.228324 4.705032 7.171091 5.889951 7.028755 36 H 7.682944 6.378070 8.743792 7.617218 8.718024 37 H 6.505430 5.570927 7.606658 6.820856 7.747014 38 H 6.959853 5.265415 7.809270 6.338758 7.541573 39 H 8.828295 7.042246 9.714174 8.117326 9.400674 40 H 11.134255 10.228539 12.370578 11.558894 12.568305 41 H 11.231729 9.510604 12.167550 10.591830 11.879289 42 H 9.171261 8.481634 10.279496 9.667462 10.508183 43 H 2.911876 4.308465 4.245221 5.306978 5.283366 44 H 9.651419 8.140610 10.355445 8.957903 10.039918 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339531 3.261681 0.000000 34 H 9.971848 2.607920 1.776995 0.000000 35 H 8.275506 3.056800 4.260251 4.741857 0.000000 36 H 10.002425 2.497680 4.720030 4.531781 1.773557 37 H 9.062070 2.474145 4.856490 4.875068 1.772128 38 H 8.709904 4.038313 2.607908 3.470405 3.481987 39 H 10.552861 4.316422 4.532599 4.583819 3.554027 40 H 13.930746 4.477547 6.132900 4.634449 6.440753 41 H 13.029238 5.793661 6.596468 6.109988 5.567804 42 H 11.780130 4.913389 3.572576 2.544425 6.844840 43 H 6.622372 5.148461 4.681868 5.396942 5.917529 44 H 11.017062 6.969708 4.771449 5.191000 7.127660 45 H 4.579729 6.834851 5.941179 7.096624 6.686551 46 H 4.594104 5.578115 4.441622 5.976216 3.856612 47 H 2.673828 8.949030 7.719937 9.129488 8.186924 48 H 2.673286 8.049710 6.655230 8.309920 6.110443 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983803 4.816390 0.000000 39 H 3.172103 4.713902 2.411614 0.000000 40 H 4.945629 6.135921 6.050703 4.946158 0.000000 41 H 4.526600 6.290905 4.766489 2.496798 4.293170 42 H 6.431089 7.187102 4.525687 5.368874 4.686290 43 H 6.811412 5.584025 6.681890 8.357005 9.336771 44 H 7.267923 8.342358 3.680390 4.659984 7.120911 45 H 7.986553 6.708197 7.486700 9.330523 11.168740 46 H 5.554913 4.968794 4.350303 6.025488 9.475637 47 H 9.725718 8.515274 8.840218 10.770704 13.271312 48 H 7.866894 7.239209 6.419575 8.091036 11.901761 41 42 43 44 45 41 H 0.000000 42 H 6.245794 0.000000 43 H 10.485725 7.604737 0.000000 44 H 5.789345 4.165970 9.320085 0.000000 45 H 11.665523 9.218072 2.251055 10.132356 0.000000 46 H 8.494192 7.927913 4.779874 7.380711 4.288990 47 H 13.217105 11.093191 4.694034 11.288011 2.451716 48 H 10.537389 10.067995 6.327541 8.914997 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745638 0.0626619 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7709995245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3377 2960. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000754 -0.000003544 -0.000002499 2 9 0.000000507 -0.000002546 -0.000000457 3 9 -0.000000342 0.000001685 0.000000489 4 8 -0.000000360 0.000001678 0.000000711 5 7 0.000000059 -0.000001111 0.000003571 6 7 0.000000107 -0.000000234 -0.000001712 7 7 -0.000000234 0.000000422 0.000004238 8 7 0.000000199 -0.000001144 0.000006293 9 7 -0.000000601 0.000002504 -0.000000762 10 6 -0.000000012 0.000000111 0.000000222 11 6 0.000000120 -0.000000399 -0.000001801 12 6 0.000000256 -0.000001496 0.000001597 13 6 -0.000000127 0.000000529 0.000000286 14 6 -0.000000162 0.000001224 -0.000003154 15 6 0.000000254 -0.000001269 -0.000001897 16 6 0.000000126 -0.000000801 -0.000000069 17 6 -0.000000445 0.000002290 0.000000728 18 6 0.000000311 -0.000001411 -0.000001936 19 6 0.000000119 -0.000000459 0.000000018 20 6 -0.000000552 0.000002710 0.000000774 21 6 0.000000273 -0.000001927 0.000004629 22 6 0.000000683 -0.000003234 -0.000002346 23 6 -0.000000265 0.000001310 0.000000413 24 6 0.000000182 -0.000000587 -0.000001726 25 6 -0.000000278 0.000000476 0.000006029 26 6 0.000000318 -0.000001586 -0.000002113 27 6 -0.000000230 0.000001199 -0.000001066 28 6 0.000000175 -0.000000837 -0.000001711 29 6 -0.000000514 0.000002039 -0.000000950 30 6 -0.000000296 0.000000996 -0.000001203 31 6 0.000000047 0.000001954 -0.000001203 32 1 0.000000347 -0.000001486 -0.000002244 33 1 0.000000283 -0.000001623 0.000001644 34 1 0.000000507 -0.000002742 0.000001175 35 1 -0.000000382 0.000002302 -0.000002764 36 1 -0.000000268 0.000001790 -0.000003113 37 1 -0.000000048 0.000000788 -0.000004581 38 1 -0.000000393 0.000001799 0.000002086 39 1 -0.000000671 0.000003364 0.000000964 40 1 0.000000303 -0.000001550 -0.000000278 41 1 -0.000000819 0.000004082 0.000001083 42 1 0.000000573 -0.000003289 0.000004207 43 1 0.000000893 -0.000004332 -0.000002605 44 1 -0.000000437 0.000001451 0.000007040 45 1 0.000000646 -0.000002981 -0.000002613 46 1 -0.000000357 0.000001992 -0.000000800 47 1 0.000000383 -0.000001555 -0.000002192 48 1 -0.000000635 0.000003451 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007040 RMS 0.000001921 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 0.000000056 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.73D-11 DEPred=-2.12D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18367 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.34307972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.941379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750003 -1.737071 2.564727 2 9 0 -3.544775 -1.107390 1.738451 3 9 0 -7.011347 -1.099625 -1.401418 4 8 0 -0.866049 0.263493 -1.274691 5 7 0 -2.120260 2.042326 0.700342 6 7 0 1.542524 -1.025597 0.240064 7 7 0 -1.828652 2.733627 -0.426314 8 7 0 -3.467575 3.764088 0.718074 9 7 0 8.636037 0.981140 -1.648120 10 6 0 -1.556171 -0.220559 -0.145402 11 6 0 -0.890704 -1.571309 0.260455 12 6 0 -1.423962 0.804097 1.004492 13 6 0 -3.034908 -0.459611 -0.480262 14 6 0 -0.808298 -2.532552 -0.929266 15 6 0 0.475830 -1.395615 0.874100 16 6 0 -3.959174 -0.888806 0.467913 17 6 0 -3.520975 -0.258227 -1.770968 18 6 0 2.648809 -0.981800 1.064794 19 6 0 -5.295037 -1.111733 0.193883 20 6 0 -4.854979 -0.468464 -2.098798 21 6 0 -3.099365 2.671307 1.364284 22 6 0 2.405617 -1.334667 2.360988 23 6 0 -5.718579 -0.891581 -1.105075 24 6 0 3.945437 -0.568349 0.497397 25 6 0 -2.664422 3.753315 -0.371634 26 6 0 5.125007 -0.624002 1.248549 27 6 0 4.006344 -0.107729 -0.821935 28 6 0 6.332188 -0.226131 0.702691 29 6 0 5.208930 0.291772 -1.378958 30 6 0 6.379050 0.234982 -0.616899 31 6 0 7.627763 0.647627 -1.187550 32 1 0 -1.534387 -2.011855 1.025318 33 1 0 -0.367360 1.031229 1.152873 34 1 0 -1.840875 0.414368 1.931297 35 1 0 -0.152126 -2.126601 -1.698689 36 1 0 -1.796696 -2.698727 -1.361692 37 1 0 -0.410322 -3.496108 -0.604054 38 1 0 -1.061908 1.216704 -1.353998 39 1 0 -2.822833 0.065072 -2.532455 40 1 0 -5.975417 -1.444190 0.967234 41 1 0 -5.224038 -0.310110 -3.104694 42 1 0 -3.501620 2.306753 2.298597 43 1 0 3.091886 -1.375273 3.193035 44 1 0 -2.689566 4.510799 -1.142050 45 1 0 5.107713 -0.987184 2.269423 46 1 0 3.094617 -0.066169 -1.404079 47 1 0 7.240156 -0.273682 1.292431 48 1 0 5.246069 0.648837 -2.401630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418636 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621147 4.258393 6.295938 0.000000 5 N 5.098841 3.609379 6.181584 2.939056 0.000000 6 N 2.557018 5.304004 8.710261 3.123693 4.800000 7 N 5.965142 4.731247 6.519584 2.783508 1.353620 8 N 7.173621 4.977793 6.380147 4.795125 2.186329 9 N 9.344853 12.814171 15.787054 9.536462 11.060711 10 C 3.868209 2.879222 5.666505 1.409208 2.480751 11 C 2.833560 3.073074 6.359763 2.392442 3.842352 12 C 3.690256 2.947935 6.374278 2.407944 1.452773 13 C 5.022889 2.366912 4.131611 2.420319 2.913776 14 C 3.907567 4.078738 6.383887 2.817892 5.030544 15 C 1.746420 4.122553 7.830927 3.028296 4.311533 16 C 5.224224 1.354168 3.585332 3.732544 3.468019 17 C 6.263104 3.610771 3.609324 2.750839 3.655395 18 C 2.534896 6.231378 9.970692 4.402064 5.658815 19 C 6.523377 2.334337 2.343256 4.864555 4.503754 20 C 7.400922 4.104795 2.352578 4.138415 4.649509 21 C 5.974319 3.823211 6.096936 4.213011 1.339807 22 C 1.715954 5.987184 10.143478 5.145490 5.886034 23 C 7.484975 3.585755 1.342516 4.990993 4.981489 24 C 3.981276 7.611442 11.132783 5.194483 6.606776 25 C 7.101046 5.371586 6.596002 4.028464 2.091107 26 C 4.702330 8.697056 12.431397 6.561032 7.739750 27 C 4.972725 8.035813 11.077418 4.907444 6.668984 28 C 6.075435 9.970145 13.536624 7.480934 8.751559 29 C 6.288949 9.396980 12.299255 6.075940 7.816966 30 C 6.760022 10.287464 13.479591 7.274954 8.788623 31 C 8.189624 11.681916 14.744564 8.502940 10.026628 32 H 2.768343 2.316954 6.059563 3.303623 4.109165 33 H 3.302320 3.874604 7.430175 2.594451 2.073586 34 H 3.426743 2.292643 6.335057 3.354312 2.059989 35 H 4.375189 4.935867 6.942043 2.530219 5.197004 36 H 4.777784 3.898592 5.454474 3.106190 5.180180 37 H 3.805488 4.584550 7.067704 3.846042 5.941346 38 H 5.231081 4.596659 6.384626 0.976351 2.453992 39 H 6.480288 4.487371 4.492150 2.334598 3.854104 40 H 6.918745 2.572204 2.608138 5.835071 5.204734 41 H 8.358690 5.187642 2.592095 4.761302 5.444785 42 H 5.873639 3.460057 6.132838 4.887692 2.128966 43 H 2.451547 6.799473 11.102265 6.189618 6.712672 44 H 8.037829 6.371241 7.086743 4.624113 3.132392 45 H 4.431611 8.669598 12.663307 7.057674 7.992718 46 H 4.903116 7.418973 10.158669 3.976467 6.005771 47 H 6.773650 10.826298 14.527365 8.519931 9.660842 48 H 7.111390 9.874388 12.421827 6.227075 8.113375 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609872 10.680531 12.642828 0.000000 10 C 3.224683 2.979996 4.502940 10.372239 0.000000 11 C 2.493755 4.459134 5.942739 10.045718 1.559517 12 C 3.568217 2.435994 3.608315 10.405348 1.545850 13 C 4.668200 3.413903 4.411671 11.817386 1.534908 14 C 3.027311 5.387646 7.030872 10.102388 2.553246 15 C 1.294894 4.904320 6.495947 8.865637 2.559134 16 C 5.508113 4.296602 4.685474 12.907890 2.568488 17 C 5.502011 3.690967 4.730454 12.220640 2.550360 18 C 1.380567 6.006285 7.749440 6.860024 4.441387 19 C 6.838259 5.214141 5.233357 14.207319 3.858552 20 C 6.834378 4.712669 5.270119 13.576155 3.841790 21 C 6.039711 2.196551 1.321868 12.233188 3.608807 22 C 2.310578 6.499931 7.949268 7.762347 4.818609 23 C 7.385863 5.360446 5.483260 14.486441 4.323990 24 C 2.459530 6.715385 8.589031 5.385711 5.549940 25 C 6.396138 1.319570 1.353749 11.705330 4.131716 26 C 3.743328 7.901406 9.662774 4.826437 6.836959 27 C 2.835619 6.502077 8.556989 4.827242 5.604641 28 C 4.877914 8.754092 10.580994 3.505929 7.933819 29 C 4.218913 7.509844 9.577905 3.506100 6.895704 30 C 5.071038 8.581720 10.544798 2.591170 7.962258 31 C 6.470540 9.713633 11.681192 1.157571 9.283558 32 H 3.325163 4.971260 6.098617 10.933563 2.140047 33 H 2.951510 2.743604 4.155587 9.429169 2.160038 34 H 4.047364 3.307181 3.916464 11.085988 2.190175 35 H 2.800502 5.296366 7.178660 9.321611 2.831437 36 H 4.063912 5.512389 6.991798 11.066408 2.771016 37 H 3.260302 6.391624 7.987820 10.147534 3.500365 38 H 3.788405 1.936376 4.070612 9.705264 1.941835 39 H 5.285145 3.541950 4.966322 11.529394 2.717359 40 H 7.564617 6.049115 5.785976 15.040508 4.718577 41 H 7.581932 5.288355 5.856433 13.996093 4.713669 42 H 6.386353 3.225862 2.150125 12.831857 4.018110 43 H 3.353033 7.361687 8.692813 7.728329 5.838061 44 H 7.104401 2.100426 2.150102 11.873663 4.966250 45 H 4.102481 8.320132 9.925565 5.627655 7.129266 46 H 2.456156 5.747475 7.889028 5.644798 4.820574 47 H 5.842591 9.707795 11.458140 3.488538 8.913223 48 H 4.847527 7.635437 9.765497 3.488565 7.219202 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075139 0.000000 15 C 1.508258 2.909458 3.877588 2.488722 0.000000 16 C 3.150295 3.095340 1.391946 3.818642 4.482310 17 C 3.573400 3.637192 1.393821 3.638630 4.925899 18 C 3.677314 4.447531 5.913081 4.281670 2.220235 19 C 4.428746 4.394623 2.447022 4.838493 5.817748 20 C 4.743187 4.798093 2.435651 4.690830 6.173756 21 C 4.908810 2.534344 3.634439 6.131028 5.437110 22 C 3.915861 4.591304 6.199818 4.752889 2.436930 23 C 5.063110 5.076350 2.789100 5.180208 6.522415 24 C 4.944727 5.565177 7.049316 5.337739 3.586704 25 C 5.647764 3.482866 4.230580 6.577862 6.158289 26 C 6.169481 6.707312 8.342663 6.602239 4.727626 27 C 5.224434 5.801335 7.058314 5.391852 4.123071 28 C 7.360383 7.830090 9.444383 7.679154 5.974445 29 C 6.585156 7.066723 8.326650 6.662287 5.506885 30 C 7.541999 7.989981 9.440536 7.708099 6.303168 31 C 8.921024 9.314680 10.743313 9.019278 7.718509 32 H 1.092440 2.818193 2.632071 2.149123 2.107983 33 H 2.800626 1.090878 3.464902 4.150936 2.584233 34 H 2.763594 1.088427 2.829341 4.234781 3.124233 35 H 2.166123 4.184942 3.545963 1.089664 2.747346 36 H 2.173305 4.243528 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015482 1.092057 2.717034 38 H 3.226265 2.421529 2.732430 3.781750 3.762083 39 H 3.769776 3.874660 2.128793 3.657351 4.961794 40 H 5.135174 5.076606 3.422168 5.610736 6.452103 41 H 5.629621 5.706789 3.420860 5.400971 7.035454 42 H 5.100027 2.872168 3.948753 6.410301 5.617547 43 H 4.949694 5.471038 7.202024 5.791727 3.495943 44 H 6.495765 4.466434 5.026151 7.293369 6.997880 45 H 6.352807 6.889958 8.610539 6.900650 4.854697 46 H 4.573719 5.193856 6.211225 4.641254 3.716930 47 H 8.298174 8.735643 10.428516 8.649627 6.869486 48 H 7.048101 7.491000 8.572916 6.996031 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635537 6.828714 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770564 4.311580 6.817360 4.527936 4.993323 22 C 6.655305 7.304538 1.365202 8.002882 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382865 24 C 7.911158 7.809542 1.474491 9.261411 9.175921 25 C 4.891882 4.334084 7.260514 5.559554 5.060144 26 C 9.121505 9.165384 2.508653 10.484633 10.527538 27 C 8.106989 7.588402 2.483274 9.410399 8.960110 28 C 10.315347 10.158978 3.777490 11.671998 11.535154 29 C 9.426496 8.755993 3.761400 10.713402 10.118221 30 C 10.455552 9.979259 4.268881 11.779444 11.353161 31 C 11.805011 11.200683 5.702462 13.114971 12.565623 32 H 2.729749 3.852396 4.308329 3.955249 4.813366 33 H 4.129992 4.489635 3.627302 5.458384 5.741182 34 H 2.885644 4.120908 4.780939 4.156781 5.109392 35 H 4.551913 3.852945 4.097883 5.573268 5.002632 36 H 3.361485 3.016071 5.347728 4.144484 3.856228 37 H 4.532272 4.639151 4.297102 5.493850 5.581744 38 H 4.018293 2.897635 4.945038 5.073158 4.216859 39 H 3.347142 1.082491 6.631366 3.863881 2.145306 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163780 8.934065 3.395327 1.083100 42 H 3.711112 4.810494 7.082699 4.396842 5.373127 43 H 7.574984 8.343802 2.209195 8.910939 9.590540 44 H 5.775779 4.881638 7.971013 6.339248 5.513387 45 H 9.244650 9.555647 2.738132 10.608515 10.890623 46 H 7.344185 6.628540 2.670666 8.604242 7.990029 47 H 11.246475 11.188681 4.651206 12.611114 12.563068 48 H 9.763970 8.836376 4.628265 10.997782 10.167165 21 22 23 24 25 21 C 0.000000 22 C 6.880849 0.000000 23 C 5.064798 8.843782 0.000000 24 C 7.802313 2.535993 9.801306 0.000000 25 C 2.091251 7.685056 5.607216 7.944950 0.000000 26 C 8.860742 3.022854 11.099302 1.399540 9.080810 27 C 7.936857 3.768117 9.760570 1.398756 7.720722 28 C 9.888733 4.404175 12.203763 2.419884 9.895916 29 C 9.067267 4.948845 10.994808 2.420110 8.659484 30 C 9.985044 5.207665 12.159773 2.794543 9.706864 31 C 11.210638 6.617584 13.435059 4.228140 10.781470 32 H 4.949349 4.215000 4.827117 5.691298 6.038679 33 H 3.193494 3.840105 6.118094 4.646344 3.874322 34 H 2.645577 4.612640 5.095258 6.041788 4.138876 35 H 6.409987 4.863146 5.732630 4.903159 6.530400 36 H 6.161587 5.777408 4.325829 6.400533 6.584984 37 H 7.010158 4.625237 5.933985 5.362612 7.595336 38 H 3.695424 5.686330 5.117754 5.629172 3.157133 39 H 4.696115 7.296694 3.367186 7.442493 4.277543 40 H 5.036531 8.496840 2.160048 9.970516 6.306293 41 H 5.777096 9.441135 2.140363 9.854999 5.525638 42 H 1.080579 6.939689 5.170032 8.183470 3.150171 43 H 7.619103 1.079313 9.814887 2.940431 8.493784 44 H 3.135821 8.508915 6.193706 8.515209 1.080719 45 H 9.031056 2.725886 11.340414 2.160181 9.479114 46 H 7.315943 4.032311 8.856813 2.142823 6.987198 47 H 10.750992 5.063622 13.193129 3.402070 10.820651 48 H 9.376500 5.889396 11.147979 3.402579 8.736963 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452350 1.433598 32 H 6.806137 6.143105 8.073159 7.520609 8.388542 33 H 5.737163 4.932178 6.831365 6.168628 7.019982 34 H 7.075865 6.484045 8.289672 7.789260 8.607708 35 H 6.228335 4.705042 7.171105 5.889965 7.028770 36 H 7.682957 6.378079 8.743807 7.617230 8.718038 37 H 6.505460 5.570954 7.606693 6.820888 7.747049 38 H 6.959840 5.265396 7.809251 6.338733 7.541548 39 H 8.828305 7.042258 9.714184 8.117338 9.400685 40 H 11.134239 10.228530 12.370562 11.558885 12.568291 41 H 11.231740 9.510621 12.167563 10.591848 11.879305 42 H 9.171184 8.481567 10.279406 9.667381 10.508091 43 H 2.911875 4.308466 4.245220 5.306979 5.283366 44 H 9.651357 8.140546 10.355366 8.957821 10.039830 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339467 3.261684 0.000000 34 H 9.971796 2.607928 1.776995 0.000000 35 H 8.275523 3.056800 4.260237 4.741855 0.000000 36 H 10.002442 2.497682 4.720023 4.531787 1.773557 37 H 9.062109 2.474143 4.856483 4.875070 1.772129 38 H 8.709876 4.038313 2.607911 3.470403 3.481982 39 H 10.552871 4.316418 4.532598 4.583812 3.554050 40 H 13.930732 4.477540 6.132901 4.634447 6.440772 41 H 13.029255 5.793656 6.596468 6.109981 5.567834 42 H 11.780029 4.913412 3.572567 2.544426 6.844854 43 H 6.622373 5.148459 4.681869 5.396937 5.917522 44 H 11.016961 6.969716 4.771448 5.191001 7.127659 45 H 4.579729 6.834855 5.941136 7.096587 6.686561 46 H 4.594105 5.578113 4.441573 5.976180 3.856620 47 H 2.673828 8.949033 7.719881 9.129441 8.186938 48 H 2.673286 8.049710 6.655170 8.309874 6.110458 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983788 4.816386 0.000000 39 H 3.172102 4.713909 2.411612 0.000000 40 H 4.945651 6.135927 6.050706 4.946158 0.000000 41 H 4.526612 6.290917 4.766489 2.496799 4.293169 42 H 6.431121 7.187121 4.525688 5.368887 4.686339 43 H 6.811410 5.584021 6.681905 8.357016 9.336751 44 H 7.267925 8.342359 3.680388 4.659987 7.120941 45 H 7.986567 6.708225 7.486690 9.330532 11.168721 46 H 5.554917 4.968815 4.350284 6.025502 9.475632 47 H 9.725735 8.515310 8.840199 10.770713 13.271293 48 H 7.866905 7.239241 6.419547 8.091049 11.901754 41 42 43 44 45 41 H 0.000000 42 H 6.245818 0.000000 43 H 10.485730 7.604713 0.000000 44 H 5.789360 4.165970 9.320085 0.000000 45 H 11.665532 9.217998 2.251051 10.132301 0.000000 46 H 8.494211 7.927857 4.779876 7.380655 4.288990 47 H 13.217116 11.093096 4.694033 11.287929 2.451716 48 H 10.537410 10.067913 6.327543 8.914908 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626623 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713249943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1627 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3312 2885. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000835 -0.000003682 -0.000002396 2 9 0.000000575 -0.000002514 -0.000000375 3 9 -0.000000383 0.000001669 0.000000436 4 8 -0.000000210 0.000001851 0.000000713 5 7 0.000000028 -0.000000838 0.000003427 6 7 -0.000000108 -0.000000576 -0.000001736 7 7 -0.000000082 0.000000578 0.000004535 8 7 -0.000000081 -0.000001285 0.000006409 9 7 -0.000000431 0.000002491 -0.000000859 10 6 -0.000000175 0.000000064 0.000000240 11 6 0.000000152 -0.000000502 -0.000001895 12 6 0.000000209 -0.000001567 0.000001617 13 6 -0.000000095 0.000000496 0.000000462 14 6 -0.000000226 0.000001318 -0.000003079 15 6 0.000000318 -0.000000912 -0.000002013 16 6 0.000000277 -0.000000723 -0.000000288 17 6 -0.000000450 0.000002289 0.000000717 18 6 0.000000470 -0.000001420 -0.000001796 19 6 -0.000000044 -0.000000477 -0.000000082 20 6 -0.000000496 0.000002713 0.000000714 21 6 0.000000261 -0.000002022 0.000004648 22 6 0.000000583 -0.000003074 -0.000002381 23 6 -0.000000217 0.000001283 0.000000602 24 6 0.000000134 -0.000000609 -0.000001707 25 6 -0.000000061 0.000000268 0.000005759 26 6 0.000000422 -0.000001568 -0.000002110 27 6 -0.000000144 0.000001278 -0.000001171 28 6 0.000000218 -0.000000724 -0.000002158 29 6 -0.000000219 0.000002053 -0.000000780 30 6 -0.000000145 0.000000988 -0.000001210 31 6 -0.000000595 0.000001819 -0.000000896 32 1 0.000000343 -0.000001542 -0.000002216 33 1 0.000000261 -0.000001639 0.000001603 34 1 0.000000491 -0.000002688 0.000001220 35 1 -0.000000395 0.000002276 -0.000002764 36 1 -0.000000284 0.000001778 -0.000003120 37 1 -0.000000031 0.000000771 -0.000004600 38 1 -0.000000393 0.000001792 0.000002000 39 1 -0.000000737 0.000003354 0.000000936 40 1 0.000000338 -0.000001548 -0.000000253 41 1 -0.000000801 0.000004079 0.000001074 42 1 0.000000567 -0.000003289 0.000004195 43 1 0.000000902 -0.000004329 -0.000002572 44 1 -0.000000483 0.000001488 0.000007054 45 1 0.000000642 -0.000003018 -0.000002561 46 1 -0.000000384 0.000002019 -0.000000813 47 1 0.000000325 -0.000001609 -0.000002167 48 1 -0.000000681 0.000003441 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007054 RMS 0.000001922 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 0.000000067 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -6.46D-11 DEPred=-1.94D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.56704471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 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D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.989800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737025 2.564742 2 9 0 -3.544781 -1.107378 1.738448 3 9 0 -7.011330 -1.099645 -1.401446 4 8 0 -0.866041 0.263516 -1.274674 5 7 0 -2.120288 2.042331 0.700356 6 7 0 1.542532 -1.025591 0.240068 7 7 0 -1.828680 2.733642 -0.426293 8 7 0 -3.467643 3.764061 0.718074 9 7 0 8.636057 0.981080 -1.648144 10 6 0 -1.556169 -0.220544 -0.145392 11 6 0 -0.890697 -1.571291 0.260466 12 6 0 -1.423976 0.804110 1.004505 13 6 0 -3.034902 -0.459604 -0.480263 14 6 0 -0.808289 -2.532535 -0.929254 15 6 0 0.475837 -1.395592 0.874109 16 6 0 -3.959172 -0.888801 0.467907 17 6 0 -3.520960 -0.258227 -1.770973 18 6 0 2.648818 -0.981785 1.064798 19 6 0 -5.295032 -1.111737 0.193867 20 6 0 -4.854961 -0.468473 -2.098812 21 6 0 -3.099417 2.671287 1.364286 22 6 0 2.405624 -1.334629 2.360997 23 6 0 -5.718566 -0.891592 -1.105095 24 6 0 3.945448 -0.568351 0.497394 25 6 0 -2.664475 3.753310 -0.371623 26 6 0 5.125024 -0.624038 1.248533 27 6 0 4.006352 -0.107712 -0.821932 28 6 0 6.332207 -0.226181 0.702671 29 6 0 5.208940 0.291774 -1.378960 30 6 0 6.379065 0.234951 -0.616912 31 6 0 7.627781 0.647581 -1.187569 32 1 0 -1.534378 -2.011839 1.025330 33 1 0 -0.367376 1.031255 1.152889 34 1 0 -1.840886 0.414375 1.931310 35 1 0 -0.152125 -2.126580 -1.698681 36 1 0 -1.796688 -2.698719 -1.361675 37 1 0 -0.410304 -3.496087 -0.604043 38 1 0 -1.061911 1.216725 -1.353984 39 1 0 -2.822816 0.065073 -2.532457 40 1 0 -5.975416 -1.444195 0.967215 41 1 0 -5.224013 -0.310126 -3.104711 42 1 0 -3.501676 2.306721 2.298593 43 1 0 3.091892 -1.375222 3.193045 44 1 0 -2.689626 4.510796 -1.142037 45 1 0 5.107733 -0.987238 2.269401 46 1 0 3.094620 -0.066127 -1.404067 47 1 0 7.240180 -0.273760 1.292401 48 1 0 5.246075 0.648854 -2.401627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621135 4.258391 6.295940 0.000000 5 N 5.098830 3.609360 6.181576 2.939058 0.000000 6 N 2.557018 5.304016 8.710260 3.123694 4.800028 7 N 5.965131 4.731231 6.519577 2.783513 1.353620 8 N 7.173612 4.977754 6.380104 4.795122 2.186329 9 N 9.344852 12.814190 15.787052 9.536469 11.060771 10 C 3.868203 2.879219 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690245 2.947927 6.374278 2.407943 1.452773 13 C 5.022888 2.366911 4.131611 2.420320 2.913770 14 C 3.907574 4.078736 6.383875 2.817898 5.030544 15 C 1.746420 4.122561 7.830926 3.028291 4.311539 16 C 5.224230 1.354168 3.585332 3.732543 3.468005 17 C 6.263101 3.610770 3.609324 2.750841 3.655396 18 C 2.534896 6.231392 9.970693 4.402061 5.658840 19 C 6.523385 2.334337 2.343256 4.864555 4.503740 20 C 7.400921 4.104794 2.352579 4.138417 4.649507 21 C 5.974310 3.823174 6.096907 4.213008 1.339807 22 C 1.715954 5.987196 10.143482 5.145480 5.886040 23 C 7.484979 3.585755 1.342516 4.990995 4.981481 24 C 3.981276 7.611457 11.132783 5.194483 6.606815 25 C 7.101036 5.371557 6.595973 4.028464 2.091107 26 C 4.702330 8.697077 12.431400 6.561036 7.739804 27 C 4.972725 8.035824 11.077413 4.907443 6.669015 28 C 6.075434 9.970167 13.536626 7.480941 8.751619 29 C 6.288949 9.396993 12.299251 6.075942 7.817007 30 C 6.760022 10.287482 13.479589 7.274959 8.788676 31 C 8.189624 11.681934 14.744562 8.502947 10.026686 32 H 2.768345 2.316960 6.059566 3.303624 4.109159 33 H 3.302310 3.874601 7.430174 2.594446 2.073587 34 H 3.426732 2.292637 6.335062 3.354312 2.059988 35 H 4.375199 4.935863 6.942021 2.530222 5.197006 36 H 4.777789 3.898584 5.454458 3.106206 5.180178 37 H 3.805499 4.584555 7.067697 3.846045 5.941345 38 H 5.231070 4.596654 6.384623 0.976351 2.453997 39 H 6.480282 4.487371 4.492150 2.334602 3.854111 40 H 6.918755 2.572204 2.608139 5.835071 5.204718 41 H 8.358688 5.187642 2.592095 4.761305 5.444786 42 H 5.873631 3.460013 6.132805 4.887688 2.128966 43 H 2.451548 6.799486 11.102270 6.189605 6.712674 44 H 8.037820 6.371213 7.086711 4.624115 3.132391 45 H 4.431610 8.669621 12.663311 7.057679 7.992777 46 H 4.903116 7.418979 10.158662 3.976462 6.005786 47 H 6.773649 10.826322 14.527369 8.519939 9.660909 48 H 7.111390 9.874397 12.421820 6.227076 8.113408 6 7 8 9 10 6 N 0.000000 7 N 5.093225 0.000000 8 N 6.947742 2.248898 0.000000 9 N 7.609872 10.680595 12.642924 0.000000 10 C 3.224691 2.979997 4.502931 10.372253 0.000000 11 C 2.493754 4.459137 5.942731 10.045717 1.559517 12 C 3.568241 2.435994 3.608314 10.405389 1.545851 13 C 4.668204 3.413899 4.411647 11.817394 1.534907 14 C 3.027302 5.387651 7.030859 10.102374 2.553246 15 C 1.294894 4.904326 6.495952 8.865637 2.559134 16 C 5.508119 4.296590 4.685436 12.907901 2.568487 17 C 5.502008 3.690970 4.730434 12.220639 2.550361 18 C 1.380567 6.006309 7.749476 6.860023 4.441392 19 C 6.838263 5.214129 5.233312 14.207327 3.858552 20 C 6.834374 4.712668 5.270090 13.576151 3.841790 21 C 6.039741 2.196551 1.321868 12.233269 3.608799 22 C 2.310578 6.499935 7.949283 7.762346 4.818607 23 C 7.385863 5.360439 5.483220 14.486442 4.323989 24 C 2.459530 6.715423 8.589087 5.385711 5.549949 25 C 6.396168 1.319570 1.353749 11.705416 4.131711 26 C 3.743327 7.901459 9.662853 4.826437 6.836971 27 C 2.835622 6.502109 8.557035 4.827242 5.604648 28 C 4.877913 8.754153 10.581084 3.505928 7.933834 29 C 4.218915 7.509886 9.577966 3.506099 6.895713 30 C 5.071038 8.581775 10.544879 2.591169 7.962270 31 C 6.470541 9.713693 11.681282 1.157571 9.283572 32 H 3.325162 4.971259 6.098602 10.933562 2.140047 33 H 2.951543 2.743601 4.155592 9.429216 2.160038 34 H 4.047384 3.307180 3.916462 11.086026 2.190177 35 H 2.800498 5.296373 7.178651 9.321601 2.831435 36 H 4.063906 5.512397 6.991780 11.066398 2.771019 37 H 3.260283 6.391629 7.987808 10.147503 3.500365 38 H 3.788417 1.936384 4.070614 9.705289 1.941836 39 H 5.285140 3.541962 4.966314 11.529390 2.717361 40 H 7.564623 6.049100 5.785925 15.040518 4.718576 41 H 7.581924 5.288358 5.856409 13.996083 4.713669 42 H 6.386381 3.225862 2.150125 12.831937 4.018100 43 H 3.353033 7.361685 8.692826 7.728327 5.838058 44 H 7.104432 2.100427 2.150102 11.873758 4.966246 45 H 4.102477 8.320188 9.925650 5.627655 7.129280 46 H 2.456161 5.747489 7.889051 5.644797 4.820576 47 H 5.842589 9.707863 11.458243 3.488539 8.913239 48 H 4.847530 7.635473 9.765549 3.488565 7.219209 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531735 3.905342 3.075132 0.000000 15 C 1.508258 2.909463 3.877588 2.488723 0.000000 16 C 3.150296 3.095336 1.391945 3.818636 4.482314 17 C 3.573397 3.637195 1.393821 3.638619 4.925895 18 C 3.677314 4.447551 5.913084 4.281666 2.220236 19 C 4.428746 4.394620 2.447022 4.838484 5.817751 20 C 4.743183 4.798094 2.435651 4.690817 6.173752 21 C 4.908802 2.534343 3.634419 6.131016 5.437115 22 C 3.915862 4.591308 6.199819 4.752891 2.436930 23 C 5.063108 5.076349 2.789100 5.180196 6.522414 24 C 4.944727 5.565206 7.049321 5.337730 3.586704 25 C 5.647761 3.482865 4.230563 6.577859 6.158295 26 C 6.169479 6.707351 8.342672 6.602222 4.727624 27 C 5.224436 5.801358 7.058316 5.391850 4.123072 28 C 7.360381 7.830132 9.444393 7.679136 5.974444 29 C 6.585158 7.066751 8.326653 6.662282 5.506886 30 C 7.541999 7.990018 9.440543 7.708087 6.303168 31 C 8.921023 9.314719 10.743321 9.019265 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800631 1.090878 3.464901 4.150943 2.584243 34 H 2.763594 1.088427 2.829346 4.234780 3.124237 35 H 2.166123 4.184945 3.545949 1.089664 2.747349 36 H 2.173305 4.243529 2.706233 1.091575 3.444015 37 H 2.164022 4.701772 4.015479 1.092057 2.717032 38 H 3.226267 2.421531 2.732427 3.781755 3.762082 39 H 3.769773 3.874665 2.128794 3.657341 4.961788 40 H 5.135174 5.076601 3.422168 5.610728 6.452107 41 H 5.629617 5.706791 3.420859 5.400956 7.035449 42 H 5.100015 2.872167 3.948731 6.410283 5.617551 43 H 4.949695 5.471038 7.202025 5.791730 3.495944 44 H 6.495764 4.466434 5.026135 7.293368 6.997886 45 H 6.352802 6.890000 8.610549 6.900627 4.854694 46 H 4.573723 5.193866 6.211222 4.641263 3.716933 47 H 8.298171 8.735690 10.428528 8.649606 6.869484 48 H 7.048103 7.491023 8.572917 6.996031 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828711 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770531 4.311566 6.817392 4.527900 4.993304 22 C 6.655312 7.304534 1.365202 8.002889 8.564824 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911167 7.809540 1.474491 9.261418 9.175917 25 C 4.891855 4.334072 7.260545 5.559524 5.060125 26 C 9.121518 9.165385 2.508653 10.484643 10.527537 27 C 8.106994 7.588396 2.483274 9.410402 8.960103 28 C 10.315360 10.158978 3.777490 11.672009 11.535152 29 C 9.426503 8.755988 3.761400 10.713406 10.118215 30 C 10.455563 9.979257 4.268880 11.779452 11.353157 31 C 11.805022 11.200682 5.702461 13.114978 12.565619 32 H 2.729754 3.852398 4.308329 3.955254 4.813368 33 H 4.129990 4.489635 3.627330 5.458382 5.741181 34 H 2.885646 4.120915 4.780957 4.156784 5.109398 35 H 4.551901 3.852924 4.097884 5.573252 5.002609 36 H 3.361474 3.016064 5.347725 4.144470 3.856216 37 H 4.532271 4.639143 4.297089 5.493847 5.581735 38 H 4.018289 2.897635 4.945044 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711075 4.810478 7.082733 4.396801 5.373105 43 H 7.574991 8.343798 2.209195 8.910948 9.590538 44 H 5.775752 4.881625 7.971045 6.339216 5.513367 45 H 9.244665 9.555649 2.738131 10.608528 10.890623 46 H 7.344186 6.628531 2.670668 8.604241 7.990019 47 H 11.246490 11.188683 4.651205 12.611127 12.563068 48 H 9.763974 8.836370 4.628265 10.997783 10.167156 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064769 8.843785 0.000000 24 C 7.802363 2.535992 9.801307 0.000000 25 C 2.091251 7.685066 5.607189 7.945000 0.000000 26 C 8.860812 3.022855 11.099306 1.399540 9.080880 27 C 7.936897 3.768115 9.760567 1.398756 7.720764 28 C 9.888811 4.404175 12.203766 2.419884 9.895996 29 C 9.067319 4.948843 10.994805 2.420110 8.659539 30 C 9.985114 5.207664 12.159774 2.794542 9.706937 31 C 11.210714 6.617583 13.435059 4.228140 10.781551 32 H 4.949334 4.215001 4.827120 5.691297 6.038670 33 H 3.193500 3.840112 6.118093 4.646382 3.874323 34 H 2.645575 4.612645 5.095263 6.041814 4.138875 35 H 6.409979 4.863152 5.732609 4.903154 6.530398 36 H 6.161569 5.777409 4.325814 6.400526 6.584979 37 H 7.010147 4.625236 5.933978 5.362590 7.595332 38 H 3.695426 5.686324 5.117752 5.629186 3.157136 39 H 4.696112 7.296687 3.367186 7.442487 4.277542 40 H 5.036490 8.496850 2.160049 9.970525 6.306258 41 H 5.777081 9.441130 2.140363 9.854991 5.525624 42 H 1.080579 6.939706 5.170000 8.183521 3.150172 43 H 7.619115 1.079313 9.814890 2.940431 8.493790 44 H 3.135821 8.508925 6.193677 8.515261 1.080719 45 H 9.031132 2.725888 11.340419 2.160181 9.479188 46 H 7.315963 4.032310 8.856807 2.142823 6.987218 47 H 10.751080 5.063623 13.193134 3.402070 10.820742 48 H 9.376544 5.889394 11.147974 3.402579 8.737011 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143107 8.073156 7.520611 8.388540 33 H 5.737212 4.932206 6.831417 6.168662 7.020026 34 H 7.075902 6.484065 8.289711 7.789285 8.607742 35 H 6.228323 4.705044 7.171092 5.889964 7.028762 36 H 7.682942 6.378081 8.743792 7.617229 8.718029 37 H 6.505426 5.570943 7.606657 6.820872 7.747021 38 H 6.959861 5.265406 7.809275 6.338748 7.541570 39 H 8.828302 7.042250 9.714181 8.117330 9.400680 40 H 11.134252 10.228534 12.370575 11.558890 12.568301 41 H 11.231734 9.510609 12.167556 10.591837 11.879296 42 H 9.171256 8.481606 10.279485 9.667432 10.508161 43 H 2.911878 4.308464 4.245221 5.306977 5.283365 44 H 9.651430 8.140590 10.355451 8.957880 10.039908 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339513 3.261685 0.000000 34 H 9.971832 2.607923 1.776995 0.000000 35 H 8.275514 3.056800 4.260248 4.741856 0.000000 36 H 10.002432 2.497679 4.720029 4.531783 1.773557 37 H 9.062080 2.474145 4.856489 4.875069 1.772128 38 H 8.709900 4.038314 2.607908 3.470406 3.481985 39 H 10.552867 4.316420 4.532600 4.583820 3.554028 40 H 13.930742 4.477545 6.132898 4.634447 6.440758 41 H 13.029245 5.793658 6.596468 6.109988 5.567808 42 H 11.780105 4.913392 3.572574 2.544424 6.844842 43 H 6.622371 5.148461 4.681870 5.396937 5.917530 44 H 11.017050 6.969709 4.771450 5.191000 7.127660 45 H 4.579729 6.834849 5.941189 7.096628 6.686544 46 H 4.594104 5.578117 4.441587 5.976190 3.856633 47 H 2.673828 8.949029 7.719938 9.129485 8.186921 48 H 2.673286 8.049713 6.655198 8.309894 6.110461 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983800 4.816389 0.000000 39 H 3.172100 4.713901 2.411615 0.000000 40 H 4.945637 6.135926 6.050702 4.946158 0.000000 41 H 4.526601 6.290906 4.766489 2.496797 4.293170 42 H 6.431095 7.187104 4.525689 5.368881 4.686292 43 H 6.811412 5.584024 6.681896 8.357009 9.336763 44 H 7.267922 8.342358 3.680392 4.659985 7.120905 45 H 7.986545 6.708184 7.486713 9.330530 11.168737 46 H 5.554929 4.968819 4.350284 6.025490 9.475632 47 H 9.725715 8.515268 8.840227 10.770712 13.271309 48 H 7.866910 7.239232 6.419558 8.091040 11.901757 41 42 43 44 45 41 H 0.000000 42 H 6.245801 0.000000 43 H 10.485726 7.604728 0.000000 44 H 5.789344 4.165970 9.320091 0.000000 45 H 11.665528 9.218077 2.251059 10.132378 0.000000 46 H 8.494197 7.927877 4.779873 7.380677 4.288990 47 H 13.217111 11.093186 4.694035 11.288025 2.451716 48 H 10.537396 10.067957 6.327539 8.914960 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745639 0.0626620 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712322951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3404 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1456 412. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000609 -0.000003395 -0.000002435 2 9 0.000000443 -0.000002561 -0.000000557 3 9 -0.000000202 0.000001706 0.000000533 4 8 -0.000000389 0.000001607 0.000000748 5 7 0.000000627 -0.000001301 0.000003298 6 7 0.000000064 0.000000013 -0.000001545 7 7 -0.000000554 0.000000363 0.000004209 8 7 0.000000244 -0.000000817 0.000006069 9 7 -0.000000351 0.000002616 -0.000000871 10 6 0.000000072 0.000000257 0.000000213 11 6 0.000000157 -0.000000408 -0.000001685 12 6 0.000000237 -0.000001374 0.000001663 13 6 -0.000000029 0.000000562 0.000000161 14 6 -0.000000105 0.000001145 -0.000003224 15 6 0.000000484 -0.000001564 -0.000002058 16 6 0.000000041 -0.000000902 0.000000329 17 6 -0.000000582 0.000002296 0.000000529 18 6 0.000000178 -0.000001381 -0.000002101 19 6 0.000000174 -0.000000459 0.000000078 20 6 -0.000000535 0.000002710 0.000000841 21 6 0.000000047 -0.000001914 0.000004573 22 6 0.000000791 -0.000003385 -0.000002391 23 6 -0.000000427 0.000001332 0.000000164 24 6 0.000000175 -0.000000561 -0.000001676 25 6 -0.000000224 0.000000378 0.000006307 26 6 0.000000332 -0.000001605 -0.000002064 27 6 -0.000000255 0.000001205 -0.000001140 28 6 0.000000190 -0.000000787 -0.000001706 29 6 -0.000000423 0.000001994 -0.000000895 30 6 -0.000000032 0.000001122 -0.000001392 31 6 -0.000000530 0.000001715 -0.000000939 32 1 0.000000307 -0.000001417 -0.000002250 33 1 0.000000285 -0.000001647 0.000001632 34 1 0.000000514 -0.000002787 0.000001175 35 1 -0.000000369 0.000002325 -0.000002767 36 1 -0.000000284 0.000001804 -0.000003108 37 1 -0.000000074 0.000000814 -0.000004562 38 1 -0.000000449 0.000001781 0.000002162 39 1 -0.000000616 0.000003373 0.000000990 40 1 0.000000283 -0.000001552 -0.000000270 41 1 -0.000000823 0.000004075 0.000001114 42 1 0.000000512 -0.000003347 0.000004381 43 1 0.000000917 -0.000004347 -0.000002605 44 1 -0.000000423 0.000001421 0.000007075 45 1 0.000000635 -0.000002940 -0.000002638 46 1 -0.000000342 0.000001945 -0.000000778 47 1 0.000000359 -0.000001525 -0.000002179 48 1 -0.000000658 0.000003421 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007075 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000102 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -9.09D-13 DEPred=-1.99D-11 R= 4.57D-02 Trust test= 4.57D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.16073860D-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: 0.28942 0.71058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 -0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 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0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D80 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 -0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D86 -3.13402 0.00000 -0.00000 -0.00000 -0.00000 -3.13402 D87 3.13863 -0.00000 -0.00000 0.00000 -0.00000 3.13863 D88 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D89 -3.03543 -0.00000 -0.00003 -0.00001 -0.00003 -3.03546 D90 0.10677 -0.00000 -0.00003 -0.00001 -0.00003 0.10674 D91 0.11097 -0.00000 -0.00003 -0.00001 -0.00003 0.11094 D92 -3.03002 -0.00000 -0.00003 -0.00001 -0.00003 -3.03006 D93 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D96 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 0.00000 -0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 -0.00000 -0.00000 -0.00000 0.00487 D104 -3.12976 -0.00000 -0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00376 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.217381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737048 2.564734 2 9 0 -3.544779 -1.107383 1.738448 3 9 0 -7.011337 -1.099632 -1.401438 4 8 0 -0.866043 0.263509 -1.274679 5 7 0 -2.120276 2.042328 0.700355 6 7 0 1.542529 -1.025594 0.240065 7 7 0 -1.828669 2.733637 -0.426296 8 7 0 -3.467616 3.764070 0.718082 9 7 0 8.636048 0.981104 -1.648135 10 6 0 -1.556169 -0.220550 -0.145395 11 6 0 -0.890700 -1.571299 0.260460 12 6 0 -1.423970 0.804103 1.004502 13 6 0 -3.034904 -0.459605 -0.480263 14 6 0 -0.808294 -2.532541 -0.929262 15 6 0 0.475834 -1.395603 0.874104 16 6 0 -3.959173 -0.888802 0.467908 17 6 0 -3.520965 -0.258224 -1.770972 18 6 0 2.648814 -0.981793 1.064795 19 6 0 -5.295034 -1.111734 0.193871 20 6 0 -4.854967 -0.468465 -2.098808 21 6 0 -3.099396 2.671292 1.364290 22 6 0 2.405621 -1.334649 2.360992 23 6 0 -5.718571 -0.891584 -1.105089 24 6 0 3.945443 -0.568351 0.497394 25 6 0 -2.664454 3.753312 -0.371620 26 6 0 5.125014 -0.624005 1.248545 27 6 0 4.006352 -0.107738 -0.821940 28 6 0 6.332196 -0.226142 0.702684 29 6 0 5.208939 0.291754 -1.378966 30 6 0 6.379058 0.234963 -0.616908 31 6 0 7.627773 0.647599 -1.187563 32 1 0 -1.534382 -2.011846 1.025323 33 1 0 -0.367369 1.031243 1.152884 34 1 0 -1.840880 0.414369 1.931306 35 1 0 -0.152125 -2.126588 -1.698686 36 1 0 -1.796692 -2.698719 -1.361686 37 1 0 -0.410314 -3.496096 -0.604051 38 1 0 -1.061910 1.216718 -1.353987 39 1 0 -2.822821 0.065076 -2.532456 40 1 0 -5.975417 -1.444192 0.967220 41 1 0 -5.224021 -0.310114 -3.104706 42 1 0 -3.501653 2.306729 2.298600 43 1 0 3.091890 -1.375250 3.193039 44 1 0 -2.689603 4.510798 -1.142033 45 1 0 5.107719 -0.987181 2.269421 46 1 0 3.094624 -0.066178 -1.404084 47 1 0 7.240164 -0.273694 1.292424 48 1 0 5.246078 0.648813 -2.401641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621140 4.258392 6.295939 0.000000 5 N 5.098834 3.609366 6.181578 2.939057 0.000000 6 N 2.557018 5.304012 8.710260 3.123693 4.800016 7 N 5.965136 4.731235 6.519578 2.783511 1.353620 8 N 7.173616 4.977766 6.380119 4.795123 2.186329 9 N 9.344853 12.814182 15.787051 9.536464 11.060746 10 C 3.868205 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359761 2.392442 3.842352 12 C 3.690250 2.947930 6.374278 2.407943 1.452773 13 C 5.022889 2.366911 4.131611 2.420320 2.913772 14 C 3.907571 4.078738 6.383879 2.817897 5.030544 15 C 1.746420 4.122559 7.830927 3.028293 4.311537 16 C 5.224229 1.354168 3.585332 3.732544 3.468010 17 C 6.263102 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231387 9.970692 4.402061 5.658829 19 C 6.523383 2.334337 2.343256 4.864555 4.503745 20 C 7.400922 4.104795 2.352578 4.138416 4.649508 21 C 5.974314 3.823186 6.096917 4.213009 1.339807 22 C 1.715954 5.987192 10.143481 5.145483 5.886037 23 C 7.484978 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611452 11.132782 5.194481 6.606799 25 C 7.101040 5.371566 6.595982 4.028464 2.091107 26 C 4.702330 8.697067 12.431397 6.561029 7.739772 27 C 4.972725 8.035823 11.077415 4.907446 6.669013 28 C 6.075434 9.970157 13.536623 7.480933 8.751585 29 C 6.288950 9.396991 12.299252 6.075943 7.817000 30 C 6.760022 10.287475 13.479589 7.274955 8.788654 31 C 8.189624 11.681927 14.744561 8.502942 10.026662 32 H 2.768344 2.316958 6.059565 3.303623 4.109161 33 H 3.302314 3.874602 7.430175 2.594447 2.073587 34 H 3.426736 2.292640 6.335061 3.354312 2.059988 35 H 4.375194 4.935865 6.942030 2.530222 5.197006 36 H 4.777787 3.898588 5.454464 3.106199 5.180178 37 H 3.805495 4.584553 7.067699 3.846045 5.941345 38 H 5.231075 4.596655 6.384623 0.976351 2.453995 39 H 6.480284 4.487371 4.492150 2.334600 3.854109 40 H 6.918753 2.572204 2.608139 5.835071 5.204723 41 H 8.358689 5.187642 2.592095 4.761304 5.444787 42 H 5.873633 3.460028 6.132818 4.887690 2.128966 43 H 2.451547 6.799483 11.102268 6.189609 6.712673 44 H 8.037824 6.371222 7.086720 4.624114 3.132391 45 H 4.431611 8.669608 12.663308 7.057670 7.992735 46 H 4.903117 7.418982 10.158665 3.976471 6.005801 47 H 6.773650 10.826310 14.527365 8.519930 9.660867 48 H 7.111390 9.874398 12.421823 6.227080 8.113411 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947729 2.248898 0.000000 9 N 7.609872 10.680569 12.642886 0.000000 10 C 3.224687 2.979996 4.502934 10.372246 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568230 2.435994 3.608314 10.405372 1.545851 13 C 4.668202 3.413899 4.411655 11.817389 1.534907 14 C 3.027306 5.387649 7.030864 10.102380 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508116 4.296593 4.685449 12.907896 2.568488 17 C 5.502008 3.690968 4.730442 12.220638 2.550360 18 C 1.380567 6.006299 7.749461 6.860024 4.441389 19 C 6.838262 5.214132 5.233327 14.207323 3.858552 20 C 6.834375 4.712667 5.270101 13.576150 3.841790 21 C 6.039728 2.196551 1.321868 12.233237 3.608801 22 C 2.310578 6.499933 7.949277 7.762347 4.818607 23 C 7.385863 5.360440 5.483235 14.486440 4.323990 24 C 2.459530 6.715407 8.589064 5.385711 5.549944 25 C 6.396156 1.319570 1.353749 11.705382 4.131713 26 C 3.743328 7.901427 9.662809 4.826437 6.836962 27 C 2.835620 6.502108 8.557030 4.827242 5.604648 28 C 4.877914 8.754119 10.581037 3.505928 7.933825 29 C 4.218914 7.509880 9.577954 3.506099 6.895712 30 C 5.071038 8.581753 10.544847 2.591169 7.962264 31 C 6.470540 9.713669 11.681246 1.157571 9.283565 32 H 3.325162 4.971259 6.098606 10.933562 2.140047 33 H 2.951529 2.743603 4.155590 9.429196 2.160037 34 H 4.047375 3.307180 3.916463 11.086010 2.190176 35 H 2.800499 5.296372 7.178655 9.321603 2.831437 36 H 4.063908 5.512392 6.991786 11.066401 2.771018 37 H 3.260293 6.391627 7.987812 10.147517 3.500365 38 H 3.788412 1.936381 4.070613 9.705278 1.941835 39 H 5.285141 3.541957 4.966318 11.529389 2.717360 40 H 7.564621 6.049104 5.785942 15.040514 4.718577 41 H 7.581926 5.288356 5.856419 13.996084 4.713669 42 H 6.386369 3.225862 2.150125 12.831905 4.018104 43 H 3.353033 7.361687 8.692821 7.728328 5.838059 44 H 7.104419 2.100426 2.150102 11.873720 4.966247 45 H 4.102480 8.320148 9.925594 5.627655 7.129269 46 H 2.456157 5.747508 7.889067 5.644797 4.820582 47 H 5.842590 9.707820 11.458183 3.488538 8.913228 48 H 4.847528 7.635477 9.765549 3.488565 7.219211 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818638 4.482313 17 C 3.573398 3.637194 1.393821 3.638623 4.925897 18 C 3.677314 4.447542 5.913082 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838488 5.817751 20 C 4.743185 4.798094 2.435651 4.690822 6.173753 21 C 4.908805 2.534343 3.634426 6.131020 5.437112 22 C 3.915861 4.591306 6.199818 4.752890 2.436930 23 C 5.063109 5.076350 2.789100 5.180200 6.522415 24 C 4.944727 5.565194 7.049318 5.337734 3.586704 25 C 5.647762 3.482865 4.230568 6.577860 6.158293 26 C 6.169481 6.707327 8.342666 6.602234 4.727626 27 C 5.224434 5.801356 7.058317 5.391845 4.123071 28 C 7.360383 7.830108 9.444386 7.679148 5.974445 29 C 6.585156 7.066746 8.326653 6.662279 5.506885 30 C 7.541999 7.990002 9.440540 7.708092 6.303168 31 C 8.921023 9.314702 10.743317 9.019270 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124235 35 H 2.166123 4.184945 3.545955 1.089664 2.747347 36 H 2.173305 4.243528 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781753 3.762083 39 H 3.769774 3.874664 2.128794 3.657344 4.961790 40 H 5.135175 5.076603 3.422168 5.610732 6.452106 41 H 5.629618 5.706791 3.420859 5.400961 7.035451 42 H 5.100019 2.872167 3.948739 6.410289 5.617549 43 H 4.949695 5.471038 7.202025 5.791729 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997884 45 H 6.352807 6.889970 8.610541 6.900647 4.854697 46 H 4.573719 5.193878 6.211228 4.641247 3.716931 47 H 8.298173 8.735660 10.428519 8.649622 6.869486 48 H 7.048101 7.491025 8.572919 6.996022 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770542 4.311572 6.817378 4.527913 4.993311 22 C 6.655310 7.304535 1.365202 8.002887 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911164 7.809540 1.474491 9.261415 9.175918 25 C 4.891864 4.334076 7.260532 5.559533 5.060132 26 C 9.121511 9.165382 2.508653 10.484638 10.527535 27 C 8.106994 7.588399 2.483274 9.410402 8.960105 28 C 10.315353 10.158975 3.777490 11.672003 11.535150 29 C 9.426502 8.755990 3.761400 10.713405 10.118217 30 C 10.455558 9.979256 4.268881 11.779448 11.353157 31 C 11.805017 11.200680 5.702461 13.114974 12.565618 32 H 2.729753 3.852397 4.308329 3.955252 4.813367 33 H 4.129991 4.489635 3.627317 5.458383 5.741182 34 H 2.885646 4.120913 4.780948 4.156784 5.109397 35 H 4.551907 3.852933 4.097883 5.573259 5.002619 36 H 3.361478 3.016065 5.347726 4.144476 3.856219 37 H 4.532271 4.639145 4.297096 5.493847 5.581737 38 H 4.018290 2.897634 4.945041 5.073155 4.216858 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711088 4.810485 7.082718 4.396816 5.373114 43 H 7.574989 8.343800 2.209196 8.910945 9.590539 44 H 5.775760 4.881629 7.971032 6.339226 5.513374 45 H 9.244656 9.555644 2.738132 10.608520 10.890620 46 H 7.344190 6.628537 2.670667 8.604244 7.990024 47 H 11.246481 11.188679 4.651206 12.611119 12.563065 48 H 9.763975 8.836373 4.628265 10.997784 10.167159 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064780 8.843784 0.000000 24 C 7.802343 2.535993 9.801306 0.000000 25 C 2.091251 7.685062 5.607198 7.944979 0.000000 26 C 8.860773 3.022855 11.099303 1.399540 9.080840 27 C 7.936892 3.768117 9.760569 1.398756 7.720760 28 C 9.888770 4.404175 12.203763 2.419884 9.895953 29 C 9.067309 4.948845 10.994806 2.420110 8.659529 30 C 9.985086 5.207665 12.159772 2.794542 9.706908 31 C 11.210684 6.617584 13.435058 4.228140 10.781518 32 H 4.949339 4.215001 4.827119 5.691298 6.038673 33 H 3.193498 3.840109 6.118094 4.646365 3.874323 34 H 2.645576 4.612642 5.095262 6.041803 4.138875 35 H 6.409983 4.863149 5.732618 4.903156 6.530400 36 H 6.161575 5.777409 4.325819 6.400529 6.584979 37 H 7.010150 4.625238 5.933980 5.362602 7.595334 38 H 3.695425 5.686326 5.117752 5.629180 3.157135 39 H 4.696114 7.296689 3.367186 7.442488 4.277543 40 H 5.036504 8.496847 2.160048 9.970522 6.306268 41 H 5.777088 9.441131 2.140363 9.854993 5.525629 42 H 1.080579 6.939698 5.170012 8.183500 3.150172 43 H 7.619110 1.079313 9.814890 2.940431 8.493788 44 H 3.135821 8.508921 6.193686 8.515240 1.080719 45 H 9.031081 2.725886 11.340415 2.160181 9.479138 46 H 7.315977 4.032312 8.856811 2.142823 6.987236 47 H 10.751029 5.063622 13.193130 3.402070 10.820688 48 H 9.376545 5.889396 11.147977 3.402579 8.737014 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806136 6.143105 8.073158 7.520609 8.388541 33 H 5.737182 4.932204 6.831388 6.168656 7.020007 34 H 7.075879 6.484064 8.289689 7.789280 8.607728 35 H 6.228332 4.705036 7.171101 5.889958 7.028764 36 H 7.682953 6.378074 8.743802 7.617224 8.718032 37 H 6.505450 5.570941 7.606681 6.820873 7.747035 38 H 6.959846 5.265409 7.809259 6.338748 7.541560 39 H 8.828300 7.042253 9.714179 8.117333 9.400679 40 H 11.134246 10.228534 12.370568 11.558889 12.568297 41 H 11.231734 9.510613 12.167556 10.591840 11.879297 42 H 9.171216 8.481601 10.279444 9.667421 10.508133 43 H 2.911875 4.308466 4.245220 5.306979 5.283366 44 H 9.651388 8.140586 10.355406 8.957870 10.039877 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339494 3.261684 0.000000 34 H 9.971817 2.607924 1.776995 0.000000 35 H 8.275516 3.056800 4.260244 4.741856 0.000000 36 H 10.002435 2.497681 4.720026 4.531784 1.773557 37 H 9.062093 2.474144 4.856487 4.875069 1.772128 38 H 8.709889 4.038313 2.607909 3.470405 3.481985 39 H 10.552866 4.316419 4.532599 4.583818 3.554037 40 H 13.930738 4.477544 6.132900 4.634448 6.440765 41 H 13.029246 5.793657 6.596468 6.109987 5.567818 42 H 11.780075 4.913398 3.572572 2.544425 6.844847 43 H 6.622373 5.148460 4.681870 5.396937 5.917526 44 H 11.017015 6.969710 4.771449 5.191000 7.127661 45 H 4.579728 6.834854 5.941151 7.096598 6.686560 46 H 4.594104 5.578113 4.441600 5.976199 3.856613 47 H 2.673828 8.949032 7.719902 9.129456 8.186934 48 H 2.673286 8.049710 6.655200 8.309896 6.110449 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816389 0.000000 39 H 3.172098 4.713903 2.411613 0.000000 40 H 4.945643 6.135925 6.050702 4.946158 0.000000 41 H 4.526603 6.290909 4.766488 2.496798 4.293169 42 H 6.431104 7.187109 4.525689 5.368884 4.686309 43 H 6.811411 5.584023 6.681900 8.357011 9.336760 44 H 7.267921 8.342358 3.680390 4.659986 7.120915 45 H 7.986564 6.708218 7.486693 9.330527 11.168729 46 H 5.554912 4.968801 4.350299 6.025497 9.475635 47 H 9.725730 8.515299 8.840206 10.770708 13.271301 48 H 7.866899 7.239224 6.419564 8.091044 11.901758 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485727 7.604722 0.000000 44 H 5.789349 4.165970 9.320089 0.000000 45 H 11.665527 9.218025 2.251052 10.132326 0.000000 46 H 8.494203 7.927889 4.779876 7.380695 4.288990 47 H 13.217110 11.093134 4.694033 11.287968 2.451715 48 H 10.537401 10.067956 6.327543 8.914963 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713425768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000769 -0.000003461 -0.000002449 2 9 0.000000490 -0.000002537 -0.000000435 3 9 -0.000000403 0.000001656 0.000000441 4 8 -0.000000336 0.000001693 0.000000711 5 7 0.000000048 -0.000001036 0.000003596 6 7 0.000000084 -0.000000344 -0.000001763 7 7 -0.000000165 0.000000514 0.000004527 8 7 -0.000000020 -0.000001184 0.000006181 9 7 -0.000000517 0.000002477 -0.000000812 10 6 -0.000000088 0.000000091 0.000000243 11 6 0.000000120 -0.000000419 -0.000001834 12 6 0.000000236 -0.000001447 0.000001595 13 6 -0.000000176 0.000000508 0.000000370 14 6 -0.000000175 0.000001241 -0.000003117 15 6 0.000000233 -0.000001244 -0.000001943 16 6 0.000000236 -0.000000744 -0.000000214 17 6 -0.000000415 0.000002295 0.000000778 18 6 0.000000428 -0.000001418 -0.000001813 19 6 0.000000071 -0.000000471 -0.000000017 20 6 -0.000000519 0.000002713 0.000000723 21 6 0.000000422 -0.000002088 0.000004573 22 6 0.000000636 -0.000003204 -0.000002396 23 6 -0.000000195 0.000001290 0.000000544 24 6 0.000000128 -0.000000586 -0.000001722 25 6 -0.000000223 0.000000510 0.000005896 26 6 0.000000340 -0.000001641 -0.000002110 27 6 -0.000000231 0.000001282 -0.000001053 28 6 0.000000217 -0.000000875 -0.000001886 29 6 -0.000000438 0.000002104 -0.000000888 30 6 -0.000000203 0.000000990 -0.000001207 31 6 -0.000000170 0.000001926 -0.000001103 32 1 0.000000349 -0.000001490 -0.000002246 33 1 0.000000283 -0.000001625 0.000001644 34 1 0.000000519 -0.000002743 0.000001181 35 1 -0.000000382 0.000002302 -0.000002780 36 1 -0.000000273 0.000001782 -0.000003113 37 1 -0.000000034 0.000000784 -0.000004591 38 1 -0.000000399 0.000001787 0.000002069 39 1 -0.000000686 0.000003369 0.000000951 40 1 0.000000316 -0.000001552 -0.000000270 41 1 -0.000000815 0.000004072 0.000001078 42 1 0.000000546 -0.000003300 0.000004196 43 1 0.000000883 -0.000004315 -0.000002610 44 1 -0.000000458 0.000001458 0.000007057 45 1 0.000000652 -0.000003057 -0.000002629 46 1 -0.000000387 0.000002080 -0.000000779 47 1 0.000000373 -0.000001655 -0.000002209 48 1 -0.000000668 0.000003512 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007057 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000103 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 8.28D-11 DEPred=-4.22D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.86922198D-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: 0.35948 0.64052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 0.00000 2.90056 R19 2.89456 -0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 -0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 -0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 0.00000 0.00000 1.94790 A22 1.89151 0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 -0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 0.00000 0.00000 1.88981 A36 1.98291 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0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13759 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 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 0.000032 0.000004 NO Predicted change in Energy=-3.641956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737080 2.564729 2 9 0 -3.544775 -1.107380 1.738456 3 9 0 -7.011349 -1.099623 -1.401411 4 8 0 -0.866048 0.263482 -1.274694 5 7 0 -2.120254 2.042327 0.700331 6 7 0 1.542522 -1.025599 0.240067 7 7 0 -1.828644 2.733623 -0.426328 8 7 0 -3.467563 3.764094 0.718057 9 7 0 8.636028 0.981164 -1.648113 10 6 0 -1.556170 -0.220563 -0.145403 11 6 0 -0.890705 -1.571313 0.260460 12 6 0 -1.423959 0.804097 1.004486 13 6 0 -3.034908 -0.459613 -0.480261 14 6 0 -0.808302 -2.532561 -0.929258 15 6 0 0.475829 -1.395619 0.874103 16 6 0 -3.959174 -0.888802 0.467917 17 6 0 -3.520975 -0.258235 -1.770967 18 6 0 2.648808 -0.981804 1.064796 19 6 0 -5.295038 -1.111727 0.193888 20 6 0 -4.854980 -0.468471 -2.098796 21 6 0 -3.099356 2.671315 1.364271 22 6 0 2.405618 -1.334676 2.360989 23 6 0 -5.718580 -0.891580 -1.105071 24 6 0 3.945434 -0.568349 0.497399 25 6 0 -2.664410 3.753314 -0.371653 26 6 0 5.125011 -0.624034 1.248538 27 6 0 4.006334 -0.107692 -0.821920 28 6 0 6.332190 -0.226157 0.702682 29 6 0 5.208919 0.291815 -1.378942 30 6 0 6.379044 0.234994 -0.616895 31 6 0 7.627755 0.647646 -1.187545 32 1 0 -1.534389 -2.011854 1.025325 33 1 0 -0.367356 1.031228 1.152866 34 1 0 -1.840872 0.414374 1.931293 35 1 0 -0.152131 -2.126614 -1.698683 36 1 0 -1.796701 -2.698737 -1.361682 37 1 0 -0.410327 -3.496116 -0.604042 38 1 0 -1.061905 1.216693 -1.354006 39 1 0 -2.822833 0.065058 -2.532457 40 1 0 -5.975419 -1.444179 0.967242 41 1 0 -5.224039 -0.310122 -3.104692 42 1 0 -3.501611 2.306766 2.298587 43 1 0 3.091888 -1.375282 3.193035 44 1 0 -2.689553 4.510794 -1.142071 45 1 0 5.107722 -0.987247 2.269401 46 1 0 3.094603 -0.066108 -1.404056 47 1 0 7.240163 -0.273733 1.292413 48 1 0 5.246051 0.648909 -2.401605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418639 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621152 4.258393 6.295938 0.000000 5 N 5.098851 3.609379 6.181584 2.939056 0.000000 6 N 2.557018 5.304002 8.710260 3.123690 4.799994 7 N 5.965151 4.731247 6.519585 2.783507 1.353620 8 N 7.173631 4.977794 6.380150 4.795125 2.186330 9 N 9.344852 12.814165 15.787050 9.536454 11.060690 10 C 3.868213 2.879221 5.666505 1.409208 2.480752 11 C 2.833560 3.073075 6.359763 2.392442 3.842352 12 C 3.690265 2.947934 6.374278 2.407944 1.452773 13 C 5.022892 2.366912 4.131611 2.420319 2.913777 14 C 3.907563 4.078739 6.383888 2.817892 5.030544 15 C 1.746420 4.122553 7.830927 3.028297 4.311533 16 C 5.224227 1.354168 3.585332 3.732544 3.468019 17 C 6.263107 3.610771 3.609324 2.750838 3.655396 18 C 2.534896 6.231377 9.970692 4.402064 5.658812 19 C 6.523380 2.334337 2.343256 4.864554 4.503754 20 C 7.400924 4.104795 2.352578 4.138415 4.649510 21 C 5.974330 3.823212 6.096938 4.213011 1.339807 22 C 1.715954 5.987185 10.143479 5.145493 5.886038 23 C 7.484977 3.585755 1.342516 4.990993 4.981490 24 C 3.981276 7.611439 11.132782 5.194479 6.606768 25 C 7.101055 5.371587 6.596004 4.028464 2.091108 26 C 4.702330 8.697058 12.431397 6.561034 7.739759 27 C 4.972724 8.035804 11.077413 4.907431 6.668951 28 C 6.075434 9.970146 13.536623 7.480935 8.751561 29 C 6.288949 9.396971 12.299250 6.075927 7.816933 30 C 6.760022 10.287459 13.479588 7.274948 8.788606 31 C 8.189624 11.681910 14.744560 8.502933 10.026609 32 H 2.768342 2.316955 6.059563 3.303623 4.109166 33 H 3.302329 3.874603 7.430175 2.594451 2.073586 34 H 3.426753 2.292641 6.335056 3.354312 2.059989 35 H 4.375187 4.935868 6.942042 2.530218 5.197003 36 H 4.777781 3.898593 5.454475 3.106191 5.180180 37 H 3.805481 4.584552 7.067706 3.846041 5.941346 38 H 5.231087 4.596659 6.384626 0.976351 2.453991 39 H 6.480291 4.487371 4.492150 2.334598 3.854105 40 H 6.918747 2.572204 2.608139 5.835071 5.204734 41 H 8.358692 5.187642 2.592095 4.761302 5.444786 42 H 5.873649 3.460058 6.132840 4.887693 2.128966 43 H 2.451548 6.799475 11.102266 6.189621 6.712678 44 H 8.037839 6.371242 7.086745 4.624113 3.132392 45 H 4.431611 8.669604 12.663308 7.057681 7.992743 46 H 4.903115 7.418959 10.158662 3.976445 6.005720 47 H 6.773650 10.826301 14.527366 8.519935 9.660853 48 H 7.111389 9.874374 12.421820 6.227057 8.113326 6 7 8 9 10 6 N 0.000000 7 N 5.093191 0.000000 8 N 6.947703 2.248898 0.000000 9 N 7.609872 10.680507 12.642799 0.000000 10 C 3.224680 2.979996 4.502941 10.372231 0.000000 11 C 2.493755 4.459134 5.942740 10.045717 1.559517 12 C 3.568211 2.435994 3.608315 10.405334 1.545850 13 C 4.668198 3.413904 4.411673 11.817380 1.534908 14 C 3.027314 5.387645 7.030873 10.102395 2.553246 15 C 1.294894 4.904320 6.495947 8.865637 2.559134 16 C 5.508111 4.296602 4.685476 12.907884 2.568488 17 C 5.502009 3.690969 4.730457 12.220635 2.550360 18 C 1.380567 6.006282 7.749437 6.860024 4.441386 19 C 6.838258 5.214142 5.233360 14.207314 3.858553 20 C 6.834376 4.712670 5.270122 13.576150 3.841790 21 C 6.039705 2.196550 1.321868 12.233164 3.608808 22 C 2.310578 6.499936 7.949272 7.762346 4.818611 23 C 7.385862 5.360447 5.483263 14.486437 4.323990 24 C 2.459530 6.715376 8.589021 5.385711 5.549937 25 C 6.396131 1.319570 1.353749 11.705301 4.131717 26 C 3.743327 7.901414 9.662784 4.826437 6.836961 27 C 2.835620 6.502041 8.556950 4.827242 5.604629 28 C 4.877913 8.754094 10.580996 3.505928 7.933820 29 C 4.218914 7.509806 9.577863 3.506099 6.895692 30 C 5.071038 8.581702 10.544776 2.591169 7.962252 31 C 6.470540 9.713611 11.681166 1.157571 9.283551 32 H 3.325163 4.971261 6.098619 10.933564 2.140047 33 H 2.951503 2.743604 4.155586 9.429152 2.160037 34 H 4.047360 3.307181 3.916464 11.085975 2.190175 35 H 2.800506 5.296365 7.178660 9.321619 2.831437 36 H 4.063914 5.512389 6.991800 11.066415 2.771017 37 H 3.260306 6.391624 7.987821 10.147545 3.500365 38 H 3.788401 1.936376 4.070612 9.705250 1.941835 39 H 5.285144 3.541952 4.966324 11.529389 2.717359 40 H 7.564616 6.049116 5.785978 15.040503 4.718577 41 H 7.581930 5.288357 5.856436 13.996088 4.713669 42 H 6.386348 3.225862 2.150125 12.831833 4.018111 43 H 3.353033 7.361693 8.692819 7.728327 5.838063 44 H 7.104394 2.100426 2.150102 11.873632 4.966251 45 H 4.102478 8.320157 9.925595 5.627655 7.129274 46 H 2.456159 5.747417 7.888968 5.644798 4.820555 47 H 5.842589 9.707807 11.458155 3.488538 8.913226 48 H 4.847529 7.635382 9.765435 3.488565 7.219185 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075139 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150295 3.095340 1.391945 3.818643 4.482310 17 C 3.573400 3.637192 1.393821 3.638629 4.925899 18 C 3.677313 4.447529 5.913080 4.281671 2.220235 19 C 4.428747 4.394622 2.447022 4.838494 5.817748 20 C 4.743187 4.798093 2.435651 4.690830 6.173756 21 C 4.908811 2.534344 3.634441 6.131029 5.437110 22 C 3.915861 4.591308 6.199819 4.752887 2.436930 23 C 5.063110 5.076350 2.789100 5.180208 6.522415 24 C 4.944727 5.565171 7.049313 5.337742 3.586703 25 C 5.647765 3.482866 4.230581 6.577863 6.158289 26 C 6.169480 6.707319 8.342665 6.602233 4.727625 27 C 5.224436 5.801310 7.058305 5.391867 4.123072 28 C 7.360382 7.830093 9.444383 7.679151 5.974444 29 C 6.585157 7.066699 8.326641 6.662302 5.506885 30 C 7.541999 7.989969 9.440532 7.708104 6.303167 31 C 8.921024 9.314666 10.743308 9.019284 7.718508 32 H 1.092440 2.818193 2.632071 2.149123 2.107983 33 H 2.800626 1.090878 3.464902 4.150935 2.584232 34 H 2.763595 1.088427 2.829341 4.234782 3.124233 35 H 2.166123 4.184942 3.545962 1.089664 2.747346 36 H 2.173305 4.243528 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015482 1.092057 2.717034 38 H 3.226265 2.421529 2.732430 3.781749 3.762084 39 H 3.769776 3.874660 2.128794 3.657349 4.961794 40 H 5.135174 5.076605 3.422168 5.610738 6.452103 41 H 5.629621 5.706789 3.420859 5.400970 7.035454 42 H 5.100028 2.872168 3.948754 6.410302 5.617548 43 H 4.949695 5.471043 7.202026 5.791725 3.495944 44 H 6.495766 4.466435 5.026153 7.293369 6.997880 45 H 6.352804 6.889977 8.610544 6.900635 4.854695 46 H 4.573722 5.193816 6.211211 4.641281 3.716932 47 H 8.298172 8.735652 10.428519 8.649619 6.869485 48 H 7.048103 7.490966 8.572903 6.996053 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635536 6.828713 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770566 4.311582 6.817356 4.527938 4.993325 22 C 6.655306 7.304539 1.365202 8.002883 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382865 24 C 7.911156 7.809540 1.474491 9.261410 9.175919 25 C 4.891884 4.334087 7.260511 5.559556 5.060146 26 C 9.121506 9.165385 2.508653 10.484634 10.527538 27 C 8.106980 7.588395 2.483274 9.410392 8.960104 28 C 10.315347 10.158977 3.777490 11.671998 11.535153 29 C 9.426487 8.755985 3.761400 10.713395 10.118215 30 C 10.455548 9.979255 4.268881 11.779440 11.353157 31 C 11.805005 11.200678 5.702461 13.114966 12.565619 32 H 2.729749 3.852396 4.308329 3.955249 4.813365 33 H 4.129991 4.489636 3.627299 5.458383 5.741182 34 H 2.885643 4.120908 4.780937 4.156780 5.109391 35 H 4.551913 3.852943 4.097885 5.573268 5.002631 36 H 3.361486 3.016071 5.347729 4.144485 3.856228 37 H 4.532273 4.639150 4.297103 5.493851 5.581744 38 H 4.018293 2.897636 4.945037 5.073158 4.216860 39 H 3.347142 1.082491 6.631365 3.863881 2.145306 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711114 4.810496 7.082696 4.396843 5.373129 43 H 7.574985 8.343804 2.209195 8.910941 9.590541 44 H 5.775780 4.881640 7.971010 6.339250 5.513390 45 H 9.244655 9.555650 2.738131 10.608519 10.890625 46 H 7.344172 6.628529 2.670667 8.604232 7.990020 47 H 11.246477 11.188682 4.651205 12.611116 12.563069 48 H 9.763958 8.836365 4.628264 10.997772 10.167156 21 22 23 24 25 21 C 0.000000 22 C 6.880853 0.000000 23 C 5.064801 8.843783 0.000000 24 C 7.802304 2.535992 9.801304 0.000000 25 C 2.091251 7.685060 5.607218 7.944940 0.000000 26 C 8.860751 3.022855 11.099303 1.399540 9.080819 27 C 7.936822 3.768115 9.760564 1.398756 7.720683 28 C 9.888735 4.404175 12.203762 2.419884 9.895918 29 C 9.067230 4.948843 10.994802 2.420110 8.659441 30 C 9.985025 5.207664 12.159770 2.794542 9.706842 31 C 11.210616 6.617583 13.435055 4.228140 10.781444 32 H 4.949351 4.215000 4.827116 5.691299 6.038680 33 H 3.193493 3.840110 6.118094 4.646336 3.874322 34 H 2.645577 4.612645 5.095257 6.041783 4.138876 35 H 6.409987 4.863145 5.732630 4.903163 6.530399 36 H 6.161589 5.777406 4.325830 6.400535 6.584985 37 H 7.010159 4.625233 5.933986 5.362616 7.595336 38 H 3.695424 5.686333 5.117754 5.629167 3.157133 39 H 4.696118 7.296695 3.367186 7.442491 4.277546 40 H 5.036532 8.496840 2.160048 9.970514 6.306294 41 H 5.777099 9.441136 2.140363 9.854998 5.525641 42 H 1.080579 6.939694 5.170034 8.183462 3.150172 43 H 7.619109 1.079313 9.814888 2.940431 8.493790 44 H 3.135821 8.508920 6.193709 8.515199 1.080719 45 H 9.031083 2.725888 11.340416 2.160181 9.479142 46 H 7.315889 4.032310 8.856805 2.142823 6.987136 47 H 10.751005 5.063623 13.193130 3.402070 10.820665 48 H 9.376447 5.889394 11.147971 3.402579 8.736901 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143107 8.073158 7.520611 8.388542 33 H 5.737171 4.932148 6.831368 6.168600 7.019968 34 H 7.075872 6.484024 8.289675 7.789238 8.607698 35 H 6.228329 4.705060 7.171102 5.889982 7.028777 36 H 7.682951 6.378093 8.743804 7.617244 8.718044 37 H 6.505450 5.570977 7.606688 6.820910 7.747058 38 H 6.959845 5.265374 7.809252 6.338711 7.541537 39 H 8.828306 7.042251 9.714184 8.117330 9.400680 40 H 11.134240 10.228523 12.370561 11.558878 12.568288 41 H 11.231740 9.510616 12.167562 10.591843 11.879302 42 H 9.171193 8.481534 10.279409 9.667346 10.508074 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651366 8.140504 10.355368 8.957776 10.039807 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339452 3.261684 0.000000 34 H 9.971784 2.607929 1.776995 0.000000 35 H 8.275531 3.056800 4.260237 4.741855 0.000000 36 H 10.002448 2.497682 4.720023 4.531787 1.773557 37 H 9.062119 2.474143 4.856482 4.875071 1.772128 38 H 8.709863 4.038313 2.607912 3.470403 3.481981 39 H 10.552867 4.316418 4.532599 4.583812 3.554048 40 H 13.930728 4.477541 6.132900 4.634445 6.440773 41 H 13.029251 5.793656 6.596468 6.109980 5.567832 42 H 11.780008 4.913414 3.572566 2.544427 6.844855 43 H 6.622372 5.148459 4.681874 5.396942 5.917521 44 H 11.016934 6.969717 4.771448 5.191001 7.127658 45 H 4.579729 6.834851 5.941159 7.096607 6.686546 46 H 4.594104 5.578116 4.441526 5.976147 3.856652 47 H 2.673828 8.949032 7.719892 9.129450 8.186930 48 H 2.673286 8.049713 6.655131 8.309843 6.110483 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816386 0.000000 39 H 3.172101 4.713908 2.411613 0.000000 40 H 4.945653 6.135929 6.050706 4.946158 0.000000 41 H 4.526611 6.290917 4.766489 2.496798 4.293169 42 H 6.431123 7.187123 4.525689 5.368889 4.686341 43 H 6.811408 5.584017 6.681909 8.357018 9.336753 44 H 7.267926 8.342359 3.680388 4.659989 7.120942 45 H 7.986553 6.708202 7.486704 9.330536 11.168725 46 H 5.554942 4.968854 4.350246 6.025491 9.475622 47 H 9.725727 8.515298 8.840205 10.770714 13.271295 48 H 7.866926 7.239274 6.419513 8.091038 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485732 7.604719 0.000000 44 H 5.789363 4.165970 9.320091 0.000000 45 H 11.665533 9.218026 2.251057 10.132330 0.000000 46 H 8.494204 7.927807 4.779873 7.380591 4.288990 47 H 13.217117 11.093109 4.694034 11.287943 2.451716 48 H 10.537402 10.067864 6.327540 8.914841 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745625 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715152261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000786 -0.000003660 -0.000002386 2 9 0.000000555 -0.000002521 -0.000000418 3 9 -0.000000311 0.000001676 0.000000467 4 8 -0.000000216 0.000001835 0.000000728 5 7 0.000000075 -0.000000857 0.000003473 6 7 -0.000000014 -0.000000486 -0.000001723 7 7 -0.000000020 0.000000487 0.000004356 8 7 0.000000022 -0.000001358 0.000006460 9 7 -0.000000511 0.000002480 -0.000000819 10 6 -0.000000157 0.000000112 0.000000186 11 6 0.000000118 -0.000000495 -0.000001861 12 6 0.000000237 -0.000001529 0.000001664 13 6 -0.000000120 0.000000514 0.000000408 14 6 -0.000000207 0.000001274 -0.000003132 15 6 0.000000302 -0.000001011 -0.000001983 16 6 0.000000184 -0.000000759 -0.000000209 17 6 -0.000000465 0.000002272 0.000000701 18 6 0.000000423 -0.000001433 -0.000001868 19 6 0.000000078 -0.000000468 -0.000000024 20 6 -0.000000497 0.000002714 0.000000754 21 6 0.000000108 -0.000001958 0.000004673 22 6 0.000000627 -0.000003100 -0.000002374 23 6 -0.000000313 0.000001291 0.000000503 24 6 0.000000149 -0.000000602 -0.000001695 25 6 -0.000000148 0.000000304 0.000005879 26 6 0.000000388 -0.000001568 -0.000002097 27 6 -0.000000166 0.000001264 -0.000001198 28 6 0.000000185 -0.000000797 -0.000001915 29 6 -0.000000401 0.000002026 -0.000000845 30 6 -0.000000202 0.000000998 -0.000001234 31 6 -0.000000294 0.000001891 -0.000001031 32 1 0.000000342 -0.000001503 -0.000002225 33 1 0.000000277 -0.000001641 0.000001603 34 1 0.000000494 -0.000002686 0.000001192 35 1 -0.000000392 0.000002290 -0.000002755 36 1 -0.000000269 0.000001787 -0.000003108 37 1 -0.000000046 0.000000788 -0.000004586 38 1 -0.000000406 0.000001787 0.000002023 39 1 -0.000000710 0.000003359 0.000000953 40 1 0.000000321 -0.000001550 -0.000000263 41 1 -0.000000818 0.000004080 0.000001065 42 1 0.000000590 -0.000003272 0.000004151 43 1 0.000000902 -0.000004325 -0.000002582 44 1 -0.000000460 0.000001474 0.000007035 45 1 0.000000648 -0.000002987 -0.000002580 46 1 -0.000000357 0.000002005 -0.000000800 47 1 0.000000357 -0.000001586 -0.000002166 48 1 -0.000000665 0.000003441 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007035 RMS 0.000001921 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 0.000000048 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -4.00D-11 DEPred=-3.64D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.36977533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90286 0.09714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 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0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.041544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737040 2.564739 2 9 0 -3.544779 -1.107373 1.738451 3 9 0 -7.011334 -1.099638 -1.401438 4 8 0 -0.866041 0.263508 -1.274678 5 7 0 -2.120280 2.042330 0.700350 6 7 0 1.542530 -1.025593 0.240068 7 7 0 -1.828673 2.733637 -0.426302 8 7 0 -3.467628 3.764066 0.718070 9 7 0 8.636049 0.981103 -1.648136 10 6 0 -1.556168 -0.220548 -0.145394 11 6 0 -0.890699 -1.571296 0.260465 12 6 0 -1.423970 0.804108 1.004501 13 6 0 -3.034903 -0.459605 -0.480263 14 6 0 -0.808294 -2.532541 -0.929254 15 6 0 0.475835 -1.395599 0.874108 16 6 0 -3.959172 -0.888798 0.467909 17 6 0 -3.520962 -0.258230 -1.770973 18 6 0 2.648816 -0.981791 1.064797 19 6 0 -5.295033 -1.111731 0.193872 20 6 0 -4.854964 -0.468473 -2.098809 21 6 0 -3.099404 2.671292 1.364283 22 6 0 2.405623 -1.334642 2.360995 23 6 0 -5.718568 -0.891587 -1.105089 24 6 0 3.945445 -0.568351 0.497395 25 6 0 -2.664463 3.753309 -0.371631 26 6 0 5.125021 -0.624039 1.248534 27 6 0 4.006347 -0.107707 -0.821929 28 6 0 6.332203 -0.226176 0.702673 29 6 0 5.208934 0.291785 -1.378955 30 6 0 6.379060 0.234962 -0.616908 31 6 0 7.627774 0.647598 -1.187563 32 1 0 -1.534381 -2.011841 1.025329 33 1 0 -0.367369 1.031250 1.152882 34 1 0 -1.840879 0.414376 1.931306 35 1 0 -0.152126 -2.126590 -1.698680 36 1 0 -1.796692 -2.698723 -1.361676 37 1 0 -0.410312 -3.496095 -0.604041 38 1 0 -1.061909 1.216717 -1.353990 39 1 0 -2.822818 0.065067 -2.532458 40 1 0 -5.975417 -1.444186 0.967222 41 1 0 -5.224017 -0.310127 -3.104708 42 1 0 -3.501661 2.306729 2.298592 43 1 0 3.091892 -1.375240 3.193042 44 1 0 -2.689614 4.510793 -1.142046 45 1 0 5.107731 -0.987243 2.269400 46 1 0 3.094616 -0.066121 -1.404064 47 1 0 7.240176 -0.273755 1.292403 48 1 0 5.246069 0.648870 -2.401621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621140 4.258392 6.295940 0.000000 5 N 5.098836 3.609360 6.181577 2.939057 0.000000 6 N 2.557018 5.304013 8.710259 3.123692 4.800019 7 N 5.965138 4.731230 6.519575 2.783512 1.353620 8 N 7.173618 4.977755 6.380108 4.795122 2.186329 9 N 9.344852 12.814183 15.787050 9.536463 11.060751 10 C 3.868206 2.879219 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392443 3.842351 12 C 3.690251 2.947927 6.374278 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913771 14 C 3.907571 4.078738 6.383877 2.817898 5.030543 15 C 1.746420 4.122560 7.830926 3.028292 4.311538 16 C 5.224231 1.354168 3.585332 3.732543 3.468006 17 C 6.263103 3.610770 3.609324 2.750841 3.655397 18 C 2.534896 6.231389 9.970692 4.402061 5.658834 19 C 6.523384 2.334337 2.343256 4.864555 4.503741 20 C 7.400922 4.104795 2.352578 4.138417 4.649508 21 C 5.974316 3.823175 6.096910 4.213009 1.339807 22 C 1.715954 5.987195 10.143481 5.145483 5.886041 23 C 7.484979 3.585755 1.342516 4.990995 4.981482 24 C 3.981276 7.611453 11.132782 5.194481 6.606804 25 C 7.101043 5.371557 6.595974 4.028464 2.091107 26 C 4.702330 8.697073 12.431398 6.561034 7.739794 27 C 4.972725 8.035819 11.077412 4.907438 6.668999 28 C 6.075434 9.970162 13.536624 7.480938 8.751605 29 C 6.288949 9.396987 12.299249 6.075936 7.816988 30 C 6.760022 10.287476 13.479588 7.274955 8.788659 31 C 8.189624 11.681927 14.744560 8.502941 10.026667 32 H 2.768344 2.316960 6.059565 3.303624 4.109159 33 H 3.302318 3.874601 7.430175 2.594446 2.073587 34 H 3.426737 2.292638 6.335063 3.354312 2.059988 35 H 4.375195 4.935865 6.942025 2.530222 5.197006 36 H 4.777787 3.898588 5.454460 3.106202 5.180178 37 H 3.805494 4.584555 7.067697 3.846045 5.941345 38 H 5.231076 4.596654 6.384622 0.976351 2.453996 39 H 6.480284 4.487371 4.492150 2.334601 3.854112 40 H 6.918754 2.572204 2.608139 5.835071 5.204718 41 H 8.358689 5.187642 2.592095 4.761305 5.444788 42 H 5.873635 3.460016 6.132811 4.887689 2.128966 43 H 2.451548 6.799485 11.102269 6.189609 6.712677 44 H 8.037827 6.371213 7.086711 4.624114 3.132391 45 H 4.431610 8.669618 12.663310 7.057678 7.992770 46 H 4.903116 7.418973 10.158660 3.976455 6.005769 47 H 6.773649 10.826317 14.527367 8.519937 9.660896 48 H 7.111389 9.874391 12.421818 6.227069 8.113387 6 7 8 9 10 6 N 0.000000 7 N 5.093218 0.000000 8 N 6.947733 2.248898 0.000000 9 N 7.609872 10.680574 12.642896 0.000000 10 C 3.224687 2.979996 4.502931 10.372246 0.000000 11 C 2.493754 4.459136 5.942731 10.045717 1.559517 12 C 3.568233 2.435994 3.608314 10.405373 1.545851 13 C 4.668202 3.413898 4.411649 11.817389 1.534907 14 C 3.027305 5.387650 7.030860 10.102381 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559134 16 C 5.508117 4.296589 4.685438 12.907896 2.568487 17 C 5.502007 3.690969 4.730438 12.220636 2.550361 18 C 1.380567 6.006304 7.749468 6.860023 4.441390 19 C 6.838262 5.214128 5.233315 14.207322 3.858552 20 C 6.834373 4.712667 5.270095 13.576149 3.841790 21 C 6.039732 2.196551 1.321868 12.233244 3.608799 22 C 2.310578 6.499937 7.949283 7.762346 4.818608 23 C 7.385862 5.360438 5.483224 14.486439 4.323989 24 C 2.459530 6.715413 8.589073 5.385711 5.549945 25 C 6.396161 1.319570 1.353749 11.705391 4.131711 26 C 3.743327 7.901451 9.662840 4.826437 6.836968 27 C 2.835621 6.502093 8.557016 4.827242 5.604642 28 C 4.877913 8.754140 10.581066 3.505928 7.933830 29 C 4.218915 7.509867 9.577942 3.506099 6.895707 30 C 5.071038 8.581759 10.544856 2.591169 7.962265 31 C 6.470541 9.713674 11.681256 1.157571 9.283566 32 H 3.325162 4.971258 6.098602 10.933563 2.140047 33 H 2.951533 2.743602 4.155592 9.429197 2.160037 34 H 4.047377 3.307180 3.916462 11.086010 2.190177 35 H 2.800500 5.296373 7.178653 9.321606 2.831436 36 H 4.063908 5.512393 6.991781 11.066403 2.771018 37 H 3.260290 6.391628 7.987809 10.147516 3.500365 38 H 3.788414 1.936382 4.070614 9.705279 1.941836 39 H 5.285139 3.541961 4.966317 11.529388 2.717361 40 H 7.564621 6.049099 5.785928 15.040514 4.718576 41 H 7.581924 5.288357 5.856414 13.996082 4.713669 42 H 6.386372 3.225862 2.150125 12.831911 4.018101 43 H 3.353033 7.361690 8.692827 7.728327 5.838059 44 H 7.104425 2.100426 2.150102 11.873731 4.966246 45 H 4.102477 8.320184 9.925640 5.627655 7.129278 46 H 2.456161 5.747472 7.889032 5.644797 4.820569 47 H 5.842589 9.707851 11.458225 3.488538 8.913236 48 H 4.847530 7.635451 9.765522 3.488565 7.219202 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531735 3.905342 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488723 0.000000 16 C 3.150296 3.095337 1.391945 3.818638 4.482313 17 C 3.573397 3.637195 1.393821 3.638619 4.925896 18 C 3.677313 4.447545 5.913083 4.281667 2.220235 19 C 4.428746 4.394620 2.447022 4.838486 5.817751 20 C 4.743183 4.798095 2.435651 4.690818 6.173752 21 C 4.908802 2.534343 3.634422 6.131017 5.437113 22 C 3.915862 4.591308 6.199819 4.752890 2.436930 23 C 5.063108 5.076350 2.789100 5.180198 6.522414 24 C 4.944727 5.565197 7.049318 5.337733 3.586704 25 C 5.647761 3.482865 4.230564 6.577859 6.158294 26 C 6.169479 6.707342 8.342669 6.602225 4.727624 27 C 5.224436 5.801344 7.058312 5.391856 4.123072 28 C 7.360381 7.830122 9.444389 7.679140 5.974444 29 C 6.585158 7.066736 8.326649 6.662288 5.506886 30 C 7.541999 7.990004 9.440539 7.708092 6.303168 31 C 8.921024 9.314704 10.743316 9.019271 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584241 34 H 2.763593 1.088427 2.829346 4.234780 3.124235 35 H 2.166123 4.184945 3.545952 1.089664 2.747348 36 H 2.173305 4.243528 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717033 38 H 3.226267 2.421531 2.732427 3.781754 3.762084 39 H 3.769772 3.874666 2.128794 3.657340 4.961789 40 H 5.135174 5.076601 3.422168 5.610731 6.452107 41 H 5.629616 5.706792 3.420859 5.400957 7.035449 42 H 5.100016 2.872167 3.948734 6.410285 5.617549 43 H 4.949695 5.471040 7.202025 5.791729 3.495944 44 H 6.495763 4.466434 5.026135 7.293367 6.997886 45 H 6.352803 6.889994 8.610548 6.900629 4.854694 46 H 4.573723 5.193852 6.211218 4.641268 3.716933 47 H 8.298171 8.735680 10.428525 8.649609 6.869484 48 H 7.048103 7.491007 8.572912 6.996038 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828711 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770533 4.311570 6.817385 4.527903 4.993308 22 C 6.655311 7.304535 1.365202 8.002888 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911164 7.809539 1.474491 9.261416 9.175917 25 C 4.891856 4.334073 7.260540 5.559524 5.060127 26 C 9.121515 9.165384 2.508653 10.484641 10.527536 27 C 8.106990 7.588394 2.483274 9.410398 8.960101 28 C 10.315357 10.158977 3.777490 11.672005 11.535151 29 C 9.426498 8.755986 3.761400 10.713402 10.118213 30 C 10.455558 9.979255 4.268880 11.779448 11.353156 31 C 11.805017 11.200679 5.702461 13.114974 12.565617 32 H 2.729753 3.852397 4.308329 3.955252 4.813366 33 H 4.129990 4.489636 3.627322 5.458382 5.741182 34 H 2.885647 4.120916 4.780950 4.156785 5.109399 35 H 4.551905 3.852927 4.097883 5.573256 5.002613 36 H 3.361477 3.016063 5.347726 4.144474 3.856216 37 H 4.532272 4.639142 4.297093 5.493848 5.581734 38 H 4.018288 2.897634 4.945043 5.073154 4.216857 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711079 4.810483 7.082724 4.396806 5.373111 43 H 7.574990 8.343800 2.209195 8.910947 9.590539 44 H 5.775752 4.881626 7.971040 6.339216 5.513368 45 H 9.244663 9.555648 2.738131 10.608526 10.890623 46 H 7.344181 6.628529 2.670667 8.604238 7.990017 47 H 11.246487 11.188682 4.651205 12.611124 12.563067 48 H 9.763969 8.836367 4.628265 10.997779 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064773 8.843785 0.000000 24 C 7.802350 2.535992 9.801305 0.000000 25 C 2.091251 7.685068 5.607190 7.944988 0.000000 26 C 8.860799 3.022855 11.099305 1.399540 9.080869 27 C 7.936879 3.768115 9.760565 1.398756 7.720746 28 C 9.888794 4.404175 12.203765 2.419884 9.895981 29 C 9.067297 4.948843 10.994803 2.420110 8.659517 30 C 9.985093 5.207664 12.159771 2.794542 9.706917 31 C 11.210691 6.617583 13.435057 4.228140 10.781527 32 H 4.949335 4.215001 4.827119 5.691298 6.038670 33 H 3.193499 3.840113 6.118093 4.646370 3.874324 34 H 2.645575 4.612644 5.095264 6.041804 4.138875 35 H 6.409981 4.863150 5.732614 4.903156 6.530399 36 H 6.161571 5.777408 4.325816 6.400528 6.584977 37 H 7.010148 4.625236 5.933978 5.362599 7.595332 38 H 3.695426 5.686328 5.117751 5.629182 3.157136 39 H 4.696115 7.296688 3.367186 7.442486 4.277544 40 H 5.036493 8.496848 2.160049 9.970522 6.306258 41 H 5.777086 9.441131 2.140363 9.854991 5.525626 42 H 1.080579 6.939703 5.170005 8.183506 3.150172 43 H 7.619115 1.079313 9.814890 2.940431 8.493794 44 H 3.135821 8.508928 6.193677 8.515250 1.080719 45 H 9.031122 2.725887 11.340418 2.160181 9.479181 46 H 7.315944 4.032310 8.856805 2.142823 6.987199 47 H 10.751064 5.063623 13.193133 3.402070 10.820727 48 H 9.376520 5.889394 11.147972 3.402579 8.736986 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143107 8.073157 7.520611 8.388541 33 H 5.737202 4.932190 6.831404 6.168644 7.020010 34 H 7.075893 6.484052 8.289700 7.789271 8.607728 35 H 6.228324 4.705049 7.171094 5.889969 7.028766 36 H 7.682944 6.378084 8.743796 7.617233 8.718033 37 H 6.505433 5.570954 7.606667 6.820884 7.747033 38 H 6.959858 5.265398 7.809270 6.338738 7.541562 39 H 8.828302 7.042248 9.714180 8.117328 9.400678 40 H 11.134249 10.228531 12.370571 11.558886 12.568297 41 H 11.231734 9.510609 12.167556 10.591836 11.879295 42 H 9.171241 8.481588 10.279467 9.667410 10.508140 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651419 8.140572 10.355436 8.957858 10.039888 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339496 3.261685 0.000000 34 H 9.971817 2.607923 1.776995 0.000000 35 H 8.275519 3.056800 4.260245 4.741856 0.000000 36 H 10.002437 2.497680 4.720027 4.531784 1.773557 37 H 9.062092 2.474144 4.856488 4.875069 1.772128 38 H 8.709890 4.038314 2.607909 3.470406 3.481985 39 H 10.552865 4.316418 4.532600 4.583821 3.554031 40 H 13.930738 4.477544 6.132899 4.634448 6.440762 41 H 13.029245 5.793656 6.596468 6.109989 5.567812 42 H 11.780081 4.913393 3.572573 2.544424 6.844844 43 H 6.622371 5.148461 4.681873 5.396938 5.917527 44 H 11.017025 6.969708 4.771450 5.191000 7.127660 45 H 4.579729 6.834850 5.941183 7.096621 6.686544 46 H 4.594104 5.578117 4.441569 5.976176 3.856639 47 H 2.673828 8.949030 7.719926 9.129474 8.186923 48 H 2.673286 8.049713 6.655178 8.309879 6.110468 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816389 0.000000 39 H 3.172096 4.713900 2.411615 0.000000 40 H 4.945641 6.135926 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766488 2.496798 4.293170 42 H 6.431098 7.187106 4.525689 5.368885 4.686297 43 H 6.811411 5.584022 6.681901 8.357010 9.336762 44 H 7.267920 8.342357 3.680391 4.659986 7.120904 45 H 7.986547 6.708189 7.486712 9.330530 11.168734 46 H 5.554933 4.968830 4.350274 6.025487 9.475629 47 H 9.725718 8.515277 8.840222 10.770711 13.271305 48 H 7.866915 7.239246 6.419546 8.091037 11.901753 41 42 43 44 45 41 H 0.000000 42 H 6.245807 0.000000 43 H 10.485727 7.604727 0.000000 44 H 5.789345 4.165970 9.320095 0.000000 45 H 11.665528 9.218065 2.251058 10.132371 0.000000 46 H 8.494197 7.927859 4.779873 7.380658 4.288990 47 H 13.217111 11.093168 4.694034 11.288010 2.451716 48 H 10.537395 10.067933 6.327539 8.914934 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745637 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714770193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3087 378. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000735 -0.000003457 -0.000002486 2 9 0.000000459 -0.000002559 -0.000000480 3 9 -0.000000352 0.000001690 0.000000484 4 8 -0.000000413 0.000001625 0.000000725 5 7 0.000000342 -0.000001183 0.000003370 6 7 0.000000087 -0.000000088 -0.000001688 7 7 -0.000000567 0.000000345 0.000004509 8 7 0.000000102 -0.000000741 0.000006088 9 7 -0.000000357 0.000002607 -0.000000871 10 6 0.000000003 0.000000144 0.000000273 11 6 0.000000117 -0.000000360 -0.000001749 12 6 0.000000180 -0.000001332 0.000001594 13 6 -0.000000120 0.000000509 0.000000251 14 6 -0.000000135 0.000001183 -0.000003160 15 6 0.000000294 -0.000001442 -0.000001980 16 6 0.000000170 -0.000000804 -0.000000018 17 6 -0.000000460 0.000002292 0.000000723 18 6 0.000000308 -0.000001391 -0.000001872 19 6 0.000000108 -0.000000458 0.000000034 20 6 -0.000000537 0.000002716 0.000000769 21 6 0.000000459 -0.000002198 0.000004560 22 6 0.000000711 -0.000003335 -0.000002408 23 6 -0.000000257 0.000001312 0.000000381 24 6 0.000000110 -0.000000587 -0.000001730 25 6 -0.000000154 0.000000448 0.000006027 26 6 0.000000381 -0.000001612 -0.000002096 27 6 -0.000000220 0.000001225 -0.000001089 28 6 0.000000237 -0.000000742 -0.000001962 29 6 -0.000000273 0.000002051 -0.000000824 30 6 -0.000000076 0.000001074 -0.000001287 31 6 -0.000000613 0.000001710 -0.000000910 32 1 0.000000344 -0.000001463 -0.000002257 33 1 0.000000270 -0.000001643 0.000001651 34 1 0.000000535 -0.000002777 0.000001166 35 1 -0.000000368 0.000002314 -0.000002783 36 1 -0.000000278 0.000001794 -0.000003115 37 1 -0.000000048 0.000000787 -0.000004579 38 1 -0.000000410 0.000001786 0.000002115 39 1 -0.000000652 0.000003367 0.000000965 40 1 0.000000295 -0.000001547 -0.000000272 41 1 -0.000000821 0.000004077 0.000001098 42 1 0.000000506 -0.000003318 0.000004344 43 1 0.000000892 -0.000004341 -0.000002621 44 1 -0.000000447 0.000001450 0.000007081 45 1 0.000000635 -0.000003007 -0.000002616 46 1 -0.000000383 0.000001999 -0.000000791 47 1 0.000000332 -0.000001579 -0.000002199 48 1 -0.000000673 0.000003459 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007081 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000078 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.82D-11 DEPred=-1.04D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.43317328D-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= 1.77429867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90724 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12056 0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81663 0.00000 0.00000 0.00002 0.00002 -2.81661 D6 -0.73525 -0.00000 0.00000 0.00002 0.00002 -0.73524 D7 1.38508 0.00000 0.00000 0.00002 0.00002 1.38510 D8 3.11692 0.00000 0.00000 0.00002 0.00002 3.11694 D9 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 0.00000 0.00000 0.00001 0.00001 -0.97696 D11 1.11343 0.00000 0.00000 0.00001 0.00001 1.11345 D12 -3.11122 0.00000 0.00000 0.00001 0.00001 -3.11120 D13 2.13489 0.00000 0.00000 0.00004 0.00004 2.13493 D14 -2.05789 0.00000 0.00000 0.00004 0.00004 -2.05785 D15 0.00064 0.00000 0.00000 0.00004 0.00004 0.00069 D16 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11822 -0.00000 0.00000 -0.00002 -0.00002 -3.11824 D19 0.02878 -0.00000 0.00000 -0.00003 -0.00003 0.02876 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00683 D21 -3.11929 -0.00000 0.00000 -0.00000 -0.00000 -3.11929 D22 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D23 -3.13397 0.00000 0.00000 0.00000 0.00000 -3.13397 D24 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91609 0.00000 0.00000 0.00002 0.00002 -0.91607 D31 1.25361 0.00000 0.00000 0.00002 0.00002 1.25363 D32 -2.98165 0.00000 0.00000 0.00002 0.00002 -2.98163 D33 -2.98550 0.00000 0.00000 0.00002 0.00002 -2.98548 D34 -0.81580 0.00000 0.00000 0.00002 0.00002 -0.81578 D35 1.23213 0.00000 0.00000 0.00002 0.00002 1.23215 D36 1.17730 0.00000 0.00000 0.00002 0.00002 1.17732 D37 -2.93619 0.00000 0.00000 0.00002 0.00002 -2.93617 D38 -0.88826 -0.00000 0.00000 0.00002 0.00002 -0.88824 D39 1.16604 -0.00000 0.00000 -0.00002 -0.00002 1.16602 D40 -0.92013 0.00000 0.00000 -0.00002 -0.00002 -0.92015 D41 -3.02202 0.00000 0.00000 -0.00002 -0.00002 -3.02204 D42 -3.06685 -0.00000 0.00000 -0.00002 -0.00002 -3.06687 D43 1.13016 -0.00000 0.00000 -0.00002 -0.00002 1.13014 D44 -0.97173 -0.00000 0.00000 -0.00002 -0.00002 -0.97174 D45 -0.95595 -0.00000 0.00000 -0.00002 -0.00002 -0.95597 D46 -3.04213 0.00000 0.00000 -0.00002 -0.00002 -3.04215 D47 1.13917 0.00000 0.00000 -0.00002 -0.00002 1.13916 D48 -3.09707 0.00000 0.00000 -0.00001 -0.00001 -3.09708 D49 0.04884 -0.00000 0.00000 -0.00001 -0.00001 0.04882 D50 1.12767 0.00000 0.00000 -0.00001 -0.00001 1.12766 D51 -2.00961 0.00000 0.00000 -0.00001 -0.00001 -2.00962 D52 -0.99022 -0.00000 0.00000 -0.00001 -0.00001 -0.99023 D53 2.15569 -0.00000 0.00000 -0.00001 -0.00001 2.15568 D54 1.12582 -0.00000 0.00000 0.00000 0.00000 1.12582 D55 -0.97758 -0.00000 0.00000 0.00001 0.00001 -0.97757 D56 -3.06613 -0.00000 0.00000 0.00001 0.00001 -3.06613 D57 -1.07461 0.00000 0.00000 0.00000 0.00000 -1.07460 D58 3.10518 0.00000 0.00000 0.00001 0.00001 3.10519 D59 1.01663 0.00000 0.00000 0.00001 0.00001 1.01663 D60 -3.11870 0.00000 0.00000 0.00001 0.00001 -3.11870 D61 1.06109 0.00000 0.00000 0.00001 0.00001 1.06109 D62 -1.02747 0.00000 0.00000 0.00001 0.00001 -1.02746 D63 1.94309 0.00000 0.00000 0.00005 0.00005 1.94314 D64 -1.22962 0.00000 0.00000 0.00005 0.00005 -1.22957 D65 -2.15645 0.00000 0.00000 0.00005 0.00005 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0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 -0.00000 0.00000 -0.00001 -0.00001 3.13862 D88 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03543 -0.00000 0.00000 0.00003 0.00003 -3.03540 D90 0.10677 0.00000 0.00000 0.00003 0.00003 0.10680 D91 0.11097 0.00000 0.00000 0.00003 0.00003 0.11100 D92 -3.03002 0.00000 0.00000 0.00003 0.00003 -3.02999 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01243 0.00000 0.00000 0.00001 0.00001 0.01244 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 0.00000 0.00000 -3.12976 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-5.850030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750000 -1.737142 2.564718 2 9 0 -3.544765 -1.107368 1.738471 3 9 0 -7.011372 -1.099603 -1.401359 4 8 0 -0.866056 0.263435 -1.274724 5 7 0 -2.120213 2.042326 0.700290 6 7 0 1.542510 -1.025610 0.240069 7 7 0 -1.828603 2.733599 -0.426383 8 7 0 -3.467474 3.764131 0.718014 9 7 0 8.635994 0.981272 -1.648070 10 6 0 -1.556170 -0.220587 -0.145418 11 6 0 -0.890715 -1.571337 0.260456 12 6 0 -1.423937 0.804088 1.004456 13 6 0 -3.034914 -0.459626 -0.480258 14 6 0 -0.808317 -2.532595 -0.929254 15 6 0 0.475820 -1.395649 0.874100 16 6 0 -3.959174 -0.888797 0.467935 17 6 0 -3.520992 -0.258255 -1.770960 18 6 0 2.648798 -0.981827 1.064797 19 6 0 -5.295044 -1.111711 0.193922 20 6 0 -4.855003 -0.468480 -2.098773 21 6 0 -3.099286 2.671350 1.364237 22 6 0 2.405612 -1.334727 2.360983 23 6 0 -5.718598 -0.891571 -1.105034 24 6 0 3.945419 -0.568349 0.497407 25 6 0 -2.664340 3.753314 -0.371708 26 6 0 5.125004 -0.624081 1.248530 27 6 0 4.006306 -0.107618 -0.821887 28 6 0 6.332178 -0.226176 0.702682 29 6 0 5.208886 0.291916 -1.378900 30 6 0 6.379019 0.235049 -0.616869 31 6 0 7.627725 0.647729 -1.187510 32 1 0 -1.534402 -2.011869 1.025324 33 1 0 -0.367330 1.031203 1.152829 34 1 0 -1.840853 0.414381 1.931270 35 1 0 -0.152140 -2.126659 -1.698680 36 1 0 -1.796716 -2.698766 -1.361679 37 1 0 -0.410351 -3.496151 -0.604030 38 1 0 -1.061898 1.216649 -1.354043 39 1 0 -2.822855 0.065024 -2.532460 40 1 0 -5.975420 -1.444148 0.967286 41 1 0 -5.224071 -0.310136 -3.104667 42 1 0 -3.501536 2.306825 2.298565 43 1 0 3.091884 -1.375343 3.193027 44 1 0 -2.689474 4.510784 -1.142137 45 1 0 5.107726 -0.987354 2.269371 46 1 0 3.094568 -0.065999 -1.404010 47 1 0 7.240158 -0.273790 1.292400 48 1 0 5.246008 0.649068 -2.401543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418631 0.000000 3 F 8.739286 4.677174 0.000000 4 O 4.621175 4.258395 6.295937 0.000000 5 N 5.098881 3.609396 6.181592 2.939054 0.000000 6 N 2.557018 5.303985 8.710262 3.123688 4.799956 7 N 5.965182 4.731261 6.519594 2.783503 1.353620 8 N 7.173660 4.977831 6.380193 4.795128 2.186330 9 N 9.344851 12.814131 15.787050 9.536436 11.060588 10 C 3.868229 2.879223 5.666506 1.409208 2.480753 11 C 2.833559 3.073073 6.359765 2.392442 3.842353 12 C 3.690294 2.947940 6.374277 2.407945 1.452773 13 C 5.022897 2.366912 4.131612 2.420319 2.913783 14 C 3.907548 4.078746 6.383905 2.817883 5.030545 15 C 1.746420 4.122541 7.830926 3.028305 4.311527 16 C 5.224224 1.354168 3.585332 3.732543 3.468032 17 C 6.263113 3.610771 3.609324 2.750836 3.655397 18 C 2.534895 6.231357 9.970691 4.402071 5.658783 19 C 6.523373 2.334337 2.343256 4.864554 4.503765 20 C 7.400926 4.104795 2.352579 4.138413 4.649513 21 C 5.974358 3.823246 6.096969 4.213014 1.339806 22 C 1.715954 5.987169 10.143475 5.145512 5.886041 23 C 7.484973 3.585755 1.342517 4.990992 4.981497 24 C 3.981276 7.611415 11.132781 5.194478 6.606715 25 C 7.101086 5.371613 6.596034 4.028463 2.091108 26 C 4.702331 8.697040 12.431398 6.561043 7.739733 27 C 4.972722 8.035770 11.077412 4.907408 6.668847 28 C 6.075435 9.970123 13.536624 7.480938 8.751516 29 C 6.288947 9.396935 12.299249 6.075901 7.816819 30 C 6.760021 10.287429 13.479588 7.274936 8.788521 31 C 8.189623 11.681877 14.744560 8.502917 10.026514 32 H 2.768339 2.316951 6.059556 3.303622 4.109175 33 H 3.302361 3.874604 7.430175 2.594457 2.073586 34 H 3.426781 2.292642 6.335048 3.354312 2.059990 35 H 4.375173 4.935875 6.942067 2.530210 5.196999 36 H 4.777769 3.898608 5.454496 3.106175 5.180184 37 H 3.805455 4.584555 7.067719 3.846035 5.941347 38 H 5.231113 4.596664 6.384630 0.976351 2.453988 39 H 6.480302 4.487371 4.492150 2.334595 3.854101 40 H 6.918736 2.572204 2.608138 5.835070 5.204748 41 H 8.358696 5.187642 2.592095 4.761300 5.444787 42 H 5.873676 3.460100 6.132874 4.887698 2.128966 43 H 2.451548 6.799459 11.102260 6.189642 6.712686 44 H 8.037869 6.371268 7.086779 4.624111 3.132392 45 H 4.431612 8.669593 12.663309 7.057701 7.992752 46 H 4.903113 7.418920 10.158659 3.976403 6.005585 47 H 6.773651 10.826282 14.527367 8.519943 9.660825 48 H 7.111387 9.874333 12.421818 6.227018 8.113183 6 7 8 9 10 6 N 0.000000 7 N 5.093153 0.000000 8 N 6.947661 2.248897 0.000000 9 N 7.609872 10.680400 12.642649 0.000000 10 C 3.224667 2.979996 4.502951 10.372204 0.000000 11 C 2.493756 4.459132 5.942749 10.045718 1.559517 12 C 3.568178 2.435994 3.608316 10.405263 1.545850 13 C 4.668192 3.413910 4.411699 11.817363 1.534908 14 C 3.027327 5.387639 7.030886 10.102423 2.553246 15 C 1.294894 4.904315 6.495941 8.865637 2.559135 16 C 5.508101 4.296614 4.685514 12.907862 2.568489 17 C 5.502011 3.690970 4.730480 12.220632 2.550360 18 C 1.380567 6.006256 7.749396 6.860023 4.441380 19 C 6.838252 5.214154 5.233404 14.207298 3.858553 20 C 6.834380 4.712674 5.270153 13.576152 3.841790 21 C 6.039664 2.196550 1.321869 12.233035 3.608817 22 C 2.310579 6.499943 7.949266 7.762345 4.818617 23 C 7.385862 5.360456 5.483304 14.486432 4.323990 24 C 2.459529 6.715324 8.588948 5.385711 5.549923 25 C 6.396090 1.319570 1.353749 11.705164 4.131723 26 C 3.743325 7.901392 9.662739 4.826437 6.836957 27 C 2.835622 6.501930 8.556817 4.827242 5.604597 28 C 4.877912 8.754051 10.580925 3.505928 7.933810 29 C 4.218915 7.509684 9.577711 3.506099 6.895659 30 C 5.071038 8.581614 10.544655 2.591169 7.962229 31 C 6.470540 9.713511 11.681028 1.157572 9.283526 32 H 3.325164 4.971265 6.098638 10.933566 2.140047 33 H 2.951458 2.743607 4.155580 9.429070 2.160038 34 H 4.047330 3.307181 3.916466 11.085908 2.190174 35 H 2.800517 5.296355 7.178666 9.321647 2.831437 36 H 4.063924 5.512384 6.991822 11.066441 2.771015 37 H 3.260329 6.391618 7.987834 10.147595 3.500364 38 H 3.788385 1.936369 4.070612 9.705203 1.941836 39 H 5.285150 3.541947 4.966337 11.529392 2.717358 40 H 7.564608 6.049130 5.786026 15.040484 4.718578 41 H 7.581938 5.288358 5.856464 13.996100 4.713669 42 H 6.386308 3.225861 2.150125 12.831705 4.018123 43 H 3.353033 7.361706 8.692816 7.728325 5.838071 44 H 7.104354 2.100426 2.150102 11.873485 4.966256 45 H 4.102474 8.320170 9.925591 5.627656 7.129281 46 H 2.456162 5.747270 7.888807 5.644798 4.820510 47 H 5.842587 9.707781 11.458102 3.488538 8.913222 48 H 4.847531 7.635224 9.765245 3.488565 7.219143 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526292 2.529149 0.000000 14 C 1.531736 3.905339 3.075147 0.000000 15 C 1.508258 2.909452 3.877587 2.488722 0.000000 16 C 3.150294 3.095342 1.391946 3.818653 4.482304 17 C 3.573402 3.637190 1.393821 3.638640 4.925903 18 C 3.677313 4.447505 5.913076 4.281677 2.220235 19 C 4.428747 4.394624 2.447022 4.838507 5.817743 20 C 4.743189 4.798090 2.435651 4.690844 6.173759 21 C 4.908820 2.534345 3.634463 6.131042 5.437104 22 C 3.915861 4.591311 6.199820 4.752882 2.436930 23 C 5.063112 5.076349 2.789100 5.180223 6.522414 24 C 4.944727 5.565130 7.049305 5.337756 3.586703 25 C 5.647768 3.482867 4.230599 6.577866 6.158283 26 C 6.169478 6.707300 8.342662 6.602232 4.727624 27 C 5.224438 5.801231 7.058286 5.391904 4.123072 28 C 7.360381 7.830060 9.444377 7.679157 5.974444 29 C 6.585160 7.066615 8.326621 6.662340 5.506886 30 C 7.542000 7.989908 9.440518 7.708128 6.303167 31 C 8.921025 9.314599 10.743292 9.019311 7.718508 32 H 1.092439 2.818200 2.632066 2.149123 2.107982 33 H 2.800621 1.090878 3.464903 4.150927 2.584222 34 H 2.763596 1.088427 2.829335 4.234784 3.124227 35 H 2.166123 4.184936 3.545974 1.089664 2.747345 36 H 2.173305 4.243529 2.706249 1.091576 3.444015 37 H 2.164023 4.701770 4.015487 1.092057 2.717035 38 H 3.226264 2.421528 2.732433 3.781743 3.762087 39 H 3.769778 3.874656 2.128793 3.657357 4.961801 40 H 5.135174 5.076607 3.422168 5.610751 6.452095 41 H 5.629623 5.706786 3.420859 5.400984 7.035459 42 H 5.100041 2.872169 3.948778 6.410322 5.617542 43 H 4.949694 5.471051 7.202028 5.791718 3.495944 44 H 6.495768 4.466435 5.026171 7.293370 6.997874 45 H 6.352800 6.889985 8.610548 6.900618 4.854692 46 H 4.573726 5.193713 6.211184 4.641336 3.716933 47 H 8.298170 8.735633 10.428516 8.649618 6.869484 48 H 7.048106 7.490863 8.572876 6.996103 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635525 6.828718 0.000000 19 C 1.381782 2.781440 7.992491 0.000000 20 C 2.750847 1.389691 8.159579 2.421535 0.000000 21 C 3.770598 4.311599 6.817318 4.527973 4.993347 22 C 6.655298 7.304546 1.365202 8.002874 8.564832 23 C 2.360044 2.382019 8.644629 1.383888 1.382865 24 C 7.911141 7.809542 1.474491 9.261399 9.175923 25 C 4.891910 4.334102 7.260477 5.559586 5.060168 26 C 9.121497 9.165392 2.508653 10.484626 10.527545 27 C 8.106958 7.588389 2.483273 9.410376 8.960104 28 C 10.315334 10.158982 3.777490 11.671988 11.535159 29 C 9.426463 8.755979 3.761400 10.713378 10.118216 30 C 10.455528 9.979254 4.268880 11.779427 11.353161 31 C 11.804984 11.200675 5.702461 13.114951 12.565621 32 H 2.729743 3.852391 4.308329 3.955243 4.813359 33 H 4.129991 4.489636 3.627267 5.458383 5.741183 34 H 2.885639 4.120900 4.780914 4.156774 5.109383 35 H 4.551926 3.852963 4.097890 5.573286 5.002655 36 H 3.361503 3.016079 5.347734 4.144506 3.856242 37 H 4.532279 4.639158 4.297115 5.493861 5.581755 38 H 4.018297 2.897638 4.945032 5.073162 4.216862 39 H 3.347142 1.082491 6.631375 3.863881 2.145306 40 H 2.150119 3.863748 8.637151 1.082366 3.407048 41 H 3.833835 2.163779 8.934073 3.395327 1.083100 42 H 3.711151 4.810515 7.082656 4.396883 5.373153 43 H 7.574977 8.343811 2.209195 8.910931 9.590545 44 H 5.775806 4.881657 7.970977 6.339282 5.513414 45 H 9.244651 9.555660 2.738131 10.608514 10.890633 46 H 7.344144 6.628518 2.670667 8.604213 7.990017 47 H 11.246467 11.188690 4.651205 12.611108 12.563076 48 H 9.763929 8.836355 4.628264 10.997752 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880847 0.000000 23 C 5.064830 8.843780 0.000000 24 C 7.802237 2.535992 9.801302 0.000000 25 C 2.091251 7.685061 5.607246 7.944875 0.000000 26 C 8.860711 3.022857 11.099302 1.399540 9.080784 27 C 7.936702 3.768113 9.760559 1.398756 7.720555 28 C 9.888672 4.404176 12.203761 2.419884 9.895858 29 C 9.067096 4.948842 10.994796 2.420110 8.659295 30 C 9.984919 5.207664 12.159766 2.794542 9.706732 31 C 11.210496 6.617582 13.435050 4.228140 10.781317 32 H 4.949370 4.214999 4.827110 5.691299 6.038691 33 H 3.193487 3.840113 6.118094 4.646283 3.874320 34 H 2.645579 4.612645 5.095249 6.041744 4.138878 35 H 6.409994 4.863139 5.732652 4.903175 6.530396 36 H 6.161611 5.777402 4.325849 6.400547 6.584993 37 H 7.010173 4.625225 5.933998 5.362642 7.595339 38 H 3.695423 5.686349 5.117758 5.629148 3.157130 39 H 4.696126 7.296708 3.367186 7.442499 4.277552 40 H 5.036570 8.496827 2.160048 9.970500 6.306327 41 H 5.777117 9.441143 2.140363 9.855007 5.525659 42 H 1.080579 6.939683 5.170067 8.183394 3.150172 43 H 7.619106 1.079313 9.814884 2.940430 8.493796 44 H 3.135821 8.508922 6.193739 8.515134 1.080719 45 H 9.031081 2.725890 11.340418 2.160180 9.479148 46 H 7.315743 4.032307 8.856796 2.142823 6.986975 47 H 10.750958 5.063624 13.193130 3.402070 10.820624 48 H 9.376281 5.889392 11.147963 3.402579 8.736714 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143110 8.073158 7.520615 8.388544 33 H 5.737147 4.932050 6.831328 6.168499 7.019895 34 H 7.075854 6.483952 8.289643 7.789162 8.607640 35 H 6.228326 4.705100 7.171106 5.890023 7.028800 36 H 7.682950 6.378126 8.743810 7.617278 8.718065 37 H 6.505453 5.571039 7.606703 6.820975 7.747100 38 H 6.959844 5.265317 7.809240 6.338650 7.541500 39 H 8.828319 7.042252 9.714195 8.117330 9.400686 40 H 11.134227 10.228504 12.370547 11.558858 12.568270 41 H 11.231751 9.510624 12.167574 10.591852 11.879313 42 H 9.171149 8.481418 10.279342 9.667216 10.507968 43 H 2.911880 4.308461 4.245222 5.306974 5.283364 44 H 9.651331 8.140373 10.355306 8.957622 10.039691 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339373 3.261687 0.000000 34 H 9.971720 2.607938 1.776994 0.000000 35 H 8.275556 3.056799 4.260223 4.741853 0.000000 36 H 10.002473 2.497683 4.720017 4.531793 1.773557 37 H 9.062166 2.474142 4.856475 4.875074 1.772129 38 H 8.709820 4.038314 2.607916 3.470402 3.481974 39 H 10.552870 4.316413 4.532600 4.583804 3.554065 40 H 13.930709 4.477535 6.132900 4.634441 6.440790 41 H 13.029262 5.793650 6.596469 6.109971 5.567857 42 H 11.779888 4.913439 3.572558 2.544429 6.844867 43 H 6.622370 5.148457 4.681883 5.396947 5.917513 44 H 11.016799 6.969726 4.771447 5.191002 7.127654 45 H 4.579729 6.834848 5.941168 7.096613 6.686527 46 H 4.594104 5.578121 4.441398 5.976055 3.856717 47 H 2.673828 8.949030 7.719868 9.129430 8.186926 48 H 2.673286 8.049718 6.655009 8.309750 6.110538 36 37 38 39 40 36 H 0.000000 37 H 1.769708 0.000000 38 H 3.983778 4.816380 0.000000 39 H 3.172101 4.713914 2.411613 0.000000 40 H 4.945675 6.135939 6.050711 4.946158 0.000000 41 H 4.526623 6.290928 4.766491 2.496799 4.293169 42 H 6.431154 7.187143 4.525689 5.368899 4.686385 43 H 6.811402 5.584005 6.681929 8.357032 9.336737 44 H 7.267931 8.342360 3.680385 4.659997 7.120977 45 H 7.986537 6.708179 7.486723 9.330552 11.168715 46 H 5.554990 4.968940 4.350160 6.025485 9.475601 47 H 9.725726 8.515301 8.840204 10.770728 13.271282 48 H 7.866973 7.239357 6.419430 8.091032 11.901722 41 42 43 44 45 41 H 0.000000 42 H 6.245841 0.000000 43 H 10.485739 7.604710 0.000000 44 H 5.789384 4.165970 9.320099 0.000000 45 H 11.665545 9.218018 2.251065 10.132336 0.000000 46 H 8.494209 7.927669 4.779868 7.380424 4.288990 47 H 13.217130 11.093058 4.694037 11.287901 2.451717 48 H 10.537410 10.067706 6.327535 8.914641 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745611 0.0626629 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720273655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 5 cycles NFock= 5 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 0.000000770 -0.000003702 -0.000002283 2 9 0.000000615 -0.000002506 -0.000000419 3 9 -0.000000195 0.000001687 0.000000483 4 8 -0.000000018 0.000002029 0.000000763 5 7 0.000000352 -0.000000778 0.000003315 6 7 -0.000000162 -0.000000563 -0.000001678 7 7 0.000000097 0.000000407 0.000004262 8 7 0.000000060 -0.000001486 0.000006534 9 7 -0.000000559 0.000002448 -0.000000803 10 6 -0.000000314 0.000000220 0.000000097 11 6 0.000000174 -0.000000617 -0.000001869 12 6 0.000000201 -0.000001523 0.000001764 13 6 -0.000000100 0.000000499 0.000000511 14 6 -0.000000233 0.000001282 -0.000003171 15 6 0.000000431 -0.000000960 -0.000002049 16 6 0.000000122 -0.000000761 -0.000000212 17 6 -0.000000541 0.000002253 0.000000587 18 6 0.000000495 -0.000001489 -0.000001842 19 6 0.000000171 -0.000000472 0.000000038 20 6 -0.000000460 0.000002721 0.000000758 21 6 -0.000000262 -0.000001861 0.000004682 22 6 0.000000618 -0.000003012 -0.000002441 23 6 -0.000000485 0.000001287 0.000000417 24 6 0.000000170 -0.000000595 -0.000001636 25 6 -0.000000174 0.000000217 0.000005994 26 6 0.000000387 -0.000001568 -0.000002076 27 6 -0.000000145 0.000001317 -0.000001353 28 6 0.000000145 -0.000000864 -0.000001745 29 6 -0.000000581 0.000001998 -0.000000883 30 6 -0.000000214 0.000000992 -0.000001266 31 6 -0.000000150 0.000001957 -0.000001080 32 1 0.000000320 -0.000001480 -0.000002201 33 1 0.000000290 -0.000001680 0.000001539 34 1 0.000000478 -0.000002639 0.000001216 35 1 -0.000000400 0.000002286 -0.000002735 36 1 -0.000000277 0.000001795 -0.000003098 37 1 -0.000000068 0.000000806 -0.000004575 38 1 -0.000000446 0.000001738 0.000002001 39 1 -0.000000733 0.000003358 0.000000950 40 1 0.000000317 -0.000001553 -0.000000253 41 1 -0.000000823 0.000004079 0.000001052 42 1 0.000000602 -0.000003262 0.000004165 43 1 0.000000920 -0.000004328 -0.000002567 44 1 -0.000000460 0.000001440 0.000007054 45 1 0.000000660 -0.000002972 -0.000002587 46 1 -0.000000314 0.000002002 -0.000000784 47 1 0.000000384 -0.000001595 -0.000002142 48 1 -0.000000666 0.000003449 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007054 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000099 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.68D-11 DEPred=-5.85D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.42114333D-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: 0.50362 0.49638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 0.00000 -0.00000 2.90056 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90724 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 0.00000 -0.00000 1.87535 A24 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94260 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 -0.00000 0.00000 -0.00000 1.89604 A35 1.88981 0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98291 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.108210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737099 2.564727 2 9 0 -3.544771 -1.107364 1.738462 3 9 0 -7.011354 -1.099615 -1.401395 4 8 0 -0.866047 0.263469 -1.274703 5 7 0 -2.120242 2.042327 0.700318 6 7 0 1.542519 -1.025604 0.240068 7 7 0 -1.828636 2.733616 -0.426346 8 7 0 -3.467548 3.764097 0.718040 9 7 0 8.636018 0.981199 -1.648099 10 6 0 -1.556168 -0.220568 -0.145407 11 6 0 -0.890708 -1.571319 0.260460 12 6 0 -1.423950 0.804097 1.004477 13 6 0 -3.034908 -0.459615 -0.480260 14 6 0 -0.808308 -2.532571 -0.929254 15 6 0 0.475827 -1.395628 0.874103 16 6 0 -3.959173 -0.888793 0.467924 17 6 0 -3.520977 -0.258244 -1.770967 18 6 0 2.648806 -0.981813 1.064796 19 6 0 -5.295039 -1.111715 0.193900 20 6 0 -4.854984 -0.468477 -2.098790 21 6 0 -3.099340 2.671320 1.364259 22 6 0 2.405618 -1.334692 2.360987 23 6 0 -5.718584 -0.891575 -1.105059 24 6 0 3.945431 -0.568351 0.497401 25 6 0 -2.664401 3.753309 -0.371673 26 6 0 5.125012 -0.624060 1.248532 27 6 0 4.006325 -0.107661 -0.821907 28 6 0 6.332189 -0.226174 0.702679 29 6 0 5.208908 0.291855 -1.378926 30 6 0 6.379037 0.235010 -0.616887 31 6 0 7.627747 0.647672 -1.187533 32 1 0 -1.534393 -2.011855 1.025327 33 1 0 -0.367345 1.031225 1.152851 34 1 0 -1.840861 0.414379 1.931287 35 1 0 -0.152134 -2.126630 -1.698679 36 1 0 -1.796707 -2.698744 -1.361678 37 1 0 -0.410337 -3.496127 -0.604035 38 1 0 -1.061903 1.216680 -1.354020 39 1 0 -2.822836 0.065041 -2.532460 40 1 0 -5.975419 -1.444158 0.967258 41 1 0 -5.224045 -0.310134 -3.104687 42 1 0 -3.501592 2.306778 2.298579 43 1 0 3.091888 -1.375300 3.193033 44 1 0 -2.689545 4.510785 -1.142096 45 1 0 5.107728 -0.987301 2.269386 46 1 0 3.094590 -0.066060 -1.404036 47 1 0 7.240165 -0.273769 1.292403 48 1 0 5.246036 0.648975 -2.401580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418639 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621159 4.258393 6.295939 0.000000 5 N 5.098862 3.609374 6.181583 2.939056 0.000000 6 N 2.557018 5.303997 8.710260 3.123689 4.799985 7 N 5.965165 4.731240 6.519581 2.783507 1.353620 8 N 7.173643 4.977786 6.380146 4.795125 2.186329 9 N 9.344851 12.814153 15.787048 9.536446 11.060660 10 C 3.868219 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073076 6.359762 2.392442 3.842352 12 C 3.690276 2.947932 6.374278 2.407944 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913776 14 C 3.907558 4.078744 6.383891 2.817891 5.030544 15 C 1.746420 4.122550 7.830926 3.028299 4.311532 16 C 5.224228 1.354168 3.585332 3.732544 3.468016 17 C 6.263109 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231371 9.970691 4.402065 5.658807 19 C 6.523379 2.334337 2.343256 4.864555 4.503751 20 C 7.400925 4.104795 2.352579 4.138416 4.649511 21 C 5.974340 3.823204 6.096937 4.213011 1.339807 22 C 1.715954 5.987181 10.143478 5.145498 5.886042 23 C 7.484976 3.585755 1.342516 4.990994 4.981489 24 C 3.981276 7.611432 11.132781 5.194478 6.606755 25 C 7.101069 5.371579 6.595999 4.028463 2.091107 26 C 4.702330 8.697054 12.431397 6.561037 7.739759 27 C 4.972724 8.035792 11.077411 4.907420 6.668917 28 C 6.075434 9.970139 13.536623 7.480935 8.751554 29 C 6.288948 9.396958 12.299248 6.075915 7.816896 30 C 6.760021 10.287449 13.479586 7.274942 8.788582 31 C 8.189623 11.681898 14.744559 8.502926 10.026582 32 H 2.768342 2.316956 6.059559 3.303623 4.109166 33 H 3.302345 3.874602 7.430175 2.594450 2.073587 34 H 3.426760 2.292639 6.335057 3.354312 2.059989 35 H 4.375182 4.935872 6.942049 2.530218 5.197003 36 H 4.777777 3.898601 5.454478 3.106187 5.180180 37 H 3.805472 4.584556 7.067706 3.846041 5.941346 38 H 5.231098 4.596657 6.384625 0.976351 2.453992 39 H 6.480294 4.487371 4.492150 2.334599 3.854109 40 H 6.918745 2.572204 2.608138 5.835071 5.204730 41 H 8.358693 5.187642 2.592095 4.761303 5.444789 42 H 5.873657 3.460052 6.132842 4.887694 2.128966 43 H 2.451548 6.799472 11.102264 6.189627 6.712683 44 H 8.037853 6.371234 7.086738 4.624112 3.132391 45 H 4.431611 8.669604 12.663308 7.057689 7.992757 46 H 4.903115 7.418944 10.158659 3.976426 6.005671 47 H 6.773650 10.826297 14.527366 8.519938 9.660854 48 H 7.111388 9.874359 12.421817 6.227040 8.113277 6 7 8 9 10 6 N 0.000000 7 N 5.093184 0.000000 8 N 6.947694 2.248898 0.000000 9 N 7.609872 10.680479 12.642762 0.000000 10 C 3.224676 2.979995 4.502940 10.372222 0.000000 11 C 2.493755 4.459134 5.942739 10.045718 1.559517 12 C 3.568202 2.435994 3.608315 10.405310 1.545850 13 C 4.668196 3.413901 4.411671 11.817373 1.534908 14 C 3.027318 5.387644 7.030872 10.102406 2.553246 15 C 1.294894 4.904322 6.495946 8.865637 2.559135 16 C 5.508108 4.296597 4.685470 12.907875 2.568488 17 C 5.502008 3.690968 4.730458 12.220632 2.550360 18 C 1.380567 6.006281 7.749431 6.860023 4.441384 19 C 6.838256 5.214136 5.233353 14.207307 3.858552 20 C 6.834376 4.712669 5.270122 13.576149 3.841790 21 C 6.039694 2.196551 1.321868 12.233129 3.608807 22 C 2.310578 6.499943 7.949276 7.762345 4.818613 23 C 7.385861 5.360443 5.483260 14.486434 4.323990 24 C 2.459530 6.715367 8.589007 5.385711 5.549932 25 C 6.396124 1.319570 1.353749 11.705269 4.131715 26 C 3.743326 7.901419 9.662785 4.826437 6.836961 27 C 2.835622 6.502007 8.556911 4.827242 5.604617 28 C 4.877913 8.754092 10.580989 3.505928 7.933817 29 C 4.218915 7.509769 9.577819 3.506099 6.895680 30 C 5.071038 8.581681 10.544748 2.591169 7.962244 31 C 6.470540 9.713586 11.681133 1.157571 9.283542 32 H 3.325163 4.971260 6.098617 10.933565 2.140047 33 H 2.951491 2.743605 4.155587 9.429124 2.160037 34 H 4.047349 3.307180 3.916464 11.085949 2.190176 35 H 2.800509 5.296365 7.178660 9.321629 2.831437 36 H 4.063917 5.512386 6.991799 11.066425 2.771016 37 H 3.260313 6.391623 7.987820 10.147564 3.500365 38 H 3.788399 1.936376 4.070613 9.705236 1.941835 39 H 5.285144 3.541955 4.966329 11.529388 2.717360 40 H 7.564614 6.049109 5.785969 15.040496 4.718577 41 H 7.581931 5.288357 5.856439 13.996090 4.713669 42 H 6.386336 3.225862 2.150125 12.831796 4.018112 43 H 3.353033 7.361702 8.692824 7.728325 5.838066 44 H 7.104389 2.100426 2.150102 11.873601 4.966249 45 H 4.102476 8.320176 9.925613 5.627655 7.129278 46 H 2.456162 5.747366 7.888914 5.644797 4.820536 47 H 5.842588 9.707813 11.458157 3.488538 8.913227 48 H 4.847531 7.635330 9.765375 3.488565 7.219169 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909457 3.877587 2.488723 0.000000 16 C 3.150295 3.095339 1.391945 3.818647 4.482308 17 C 3.573398 3.637194 1.393821 3.638628 4.925899 18 C 3.677313 4.447522 5.913078 4.281673 2.220235 19 C 4.428747 4.394622 2.447022 4.838498 5.817747 20 C 4.743185 4.798094 2.435651 4.690830 6.173755 21 C 4.908810 2.534344 3.634440 6.131029 5.437108 22 C 3.915861 4.591310 6.199820 4.752886 2.436930 23 C 5.063110 5.076350 2.789100 5.180211 6.522414 24 C 4.944727 5.565159 7.049310 5.337746 3.586703 25 C 5.647764 3.482866 4.230578 6.577861 6.158290 26 C 6.169479 6.707316 8.342665 6.602230 4.727624 27 C 5.224437 5.801282 7.058297 5.391883 4.123072 28 C 7.360381 7.830085 9.444381 7.679151 5.974444 29 C 6.585159 7.066668 8.326632 6.662317 5.506886 30 C 7.541999 7.989949 9.440526 7.708113 6.303167 31 C 8.921024 9.314644 10.743301 9.019294 7.718508 32 H 1.092440 2.818195 2.632069 2.149123 2.107983 33 H 2.800626 1.090878 3.464902 4.150934 2.584232 34 H 2.763594 1.088427 2.829342 4.234782 3.124229 35 H 2.166123 4.184941 3.545965 1.089664 2.747346 36 H 2.173305 4.243528 2.706241 1.091575 3.444015 37 H 2.164022 4.701771 4.015482 1.092057 2.717035 38 H 3.226266 2.421530 2.732429 3.781748 3.762087 39 H 3.769774 3.874662 2.128794 3.657346 4.961795 40 H 5.135174 5.076603 3.422168 5.610743 6.452101 41 H 5.629619 5.706790 3.420859 5.400969 7.035454 42 H 5.100027 2.872168 3.948756 6.410303 5.617544 43 H 4.949695 5.471046 7.202027 5.791723 3.495944 44 H 6.495765 4.466434 5.026149 7.293367 6.997881 45 H 6.352801 6.889986 8.610547 6.900625 4.854693 46 H 4.573724 5.193776 6.211199 4.641305 3.716933 47 H 8.298171 8.735650 10.428519 8.649616 6.869484 48 H 7.048105 7.490927 8.572891 6.996074 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635533 6.828714 0.000000 19 C 1.381782 2.781440 7.992497 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770561 4.311585 6.817349 4.527934 4.993327 22 C 6.655304 7.304540 1.365202 8.002881 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911151 7.809540 1.474491 9.261406 9.175919 25 C 4.891877 4.334086 7.260509 5.559549 5.060144 26 C 9.121504 9.165387 2.508653 10.484632 10.527540 27 C 8.106972 7.588390 2.483274 9.410386 8.960102 28 C 10.315343 10.158978 3.777490 11.671995 11.535154 29 C 9.426478 8.755981 3.761400 10.713388 10.118213 30 C 10.455541 9.979253 4.268880 11.779435 11.353157 31 C 11.804997 11.200675 5.702461 13.114960 12.565618 32 H 2.729748 3.852392 4.308329 3.955247 4.813361 33 H 4.129990 4.489636 3.627292 5.458383 5.741182 34 H 2.885643 4.120910 4.780928 4.156780 5.109393 35 H 4.551918 3.852946 4.097886 5.573274 5.002635 36 H 3.361492 3.016068 5.347730 4.144492 3.856227 37 H 4.532275 4.639148 4.297107 5.493854 5.581742 38 H 4.018291 2.897636 4.945038 5.073156 4.216859 39 H 3.347142 1.082491 6.631367 3.863881 2.145306 40 H 2.150119 3.863748 8.637160 1.082366 3.407048 41 H 3.833835 2.163779 8.934066 3.395327 1.083100 42 H 3.711112 4.810501 7.082686 4.396842 5.373133 43 H 7.574984 8.343806 2.209195 8.910938 9.590542 44 H 5.775773 4.881638 7.971009 6.339241 5.513387 45 H 9.244655 9.555654 2.738131 10.608519 10.890627 46 H 7.344161 6.628522 2.670667 8.604224 7.990016 47 H 11.246475 11.188685 4.651205 12.611114 12.563071 48 H 9.763946 8.836359 4.628265 10.997763 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880855 0.000000 23 C 5.064800 8.843782 0.000000 24 C 7.802289 2.535992 9.801303 0.000000 25 C 2.091251 7.685068 5.607213 7.944929 0.000000 26 C 8.860750 3.022856 11.099303 1.399540 9.080824 27 C 7.936784 3.768114 9.760561 1.398756 7.720647 28 C 9.888726 4.404175 12.203762 2.419884 9.895915 29 C 9.067188 4.948842 10.994798 2.420110 8.659400 30 C 9.984998 5.207664 12.159767 2.794542 9.706818 31 C 11.210584 6.617582 13.435052 4.228140 10.781415 32 H 4.949350 4.215000 4.827113 5.691299 6.038678 33 H 3.193494 3.840115 6.118094 4.646321 3.874322 34 H 2.645576 4.612642 5.095258 6.041768 4.138876 35 H 6.409987 4.863142 5.732635 4.903166 6.530398 36 H 6.161589 5.777405 4.325833 6.400539 6.584982 37 H 7.010158 4.625231 5.933986 5.362625 7.595335 38 H 3.695425 5.686341 5.117753 5.629164 3.157133 39 H 4.696123 7.296699 3.367186 7.442492 4.277549 40 H 5.036526 8.496837 2.160048 9.970509 6.306285 41 H 5.777102 9.441137 2.140363 9.854999 5.525641 42 H 1.080579 6.939692 5.170036 8.183444 3.150172 43 H 7.619112 1.079313 9.814887 2.940431 8.493799 44 H 3.135821 8.508929 6.193702 8.515191 1.080719 45 H 9.031098 2.725889 11.340417 2.160181 9.479164 46 H 7.315838 4.032309 8.856799 2.142823 6.987083 47 H 10.751004 5.063623 13.193130 3.402070 10.820671 48 H 9.376392 5.889393 11.147966 3.402579 8.736842 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143109 8.073158 7.520613 8.388543 33 H 5.737169 4.932112 6.831359 6.168563 7.019943 34 H 7.075867 6.483995 8.289664 7.789208 8.607676 35 H 6.228325 4.705076 7.171101 5.889998 7.028785 36 H 7.682949 6.378106 8.743805 7.617258 8.718051 37 H 6.505448 5.571003 7.606691 6.820937 7.747074 38 H 6.959850 5.265355 7.809253 6.338690 7.541527 39 H 8.828310 7.042248 9.714186 8.117327 9.400680 40 H 11.134237 10.228516 12.370557 11.558870 12.568281 41 H 11.231742 9.510616 12.167564 10.591844 11.879303 42 H 9.171188 8.481496 10.279396 9.667304 10.508044 43 H 2.911878 4.308462 4.245221 5.306975 5.283364 44 H 9.651374 8.140469 10.355368 8.957735 10.039785 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339425 3.261687 0.000000 34 H 9.971760 2.607930 1.776995 0.000000 35 H 8.275540 3.056799 4.260233 4.741854 0.000000 36 H 10.002457 2.497682 4.720021 4.531789 1.773557 37 H 9.062137 2.474143 4.856482 4.875071 1.772129 38 H 8.709851 4.038314 2.607912 3.470404 3.481981 39 H 10.552866 4.316414 4.532600 4.583815 3.554049 40 H 13.930721 4.477539 6.132899 4.634445 6.440779 41 H 13.029252 5.793651 6.596469 6.109983 5.567836 42 H 11.779974 4.913414 3.572566 2.544426 6.844855 43 H 6.622370 5.148459 4.681881 5.396941 5.917518 44 H 11.016906 6.969715 4.771449 5.191000 7.127658 45 H 4.579729 6.834849 5.941172 7.096612 6.686535 46 H 4.594104 5.578119 4.441475 5.976109 3.856680 47 H 2.673828 8.949031 7.719890 9.129444 8.186926 48 H 2.673286 8.049716 6.655084 8.309806 6.110506 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983785 4.816385 0.000000 39 H 3.172094 4.713904 2.411614 0.000000 40 H 4.945661 6.135933 6.050704 4.946158 0.000000 41 H 4.526609 6.290914 4.766489 2.496798 4.293169 42 H 6.431125 7.187122 4.525690 5.368895 4.686337 43 H 6.811406 5.584014 6.681918 8.357022 9.336748 44 H 7.267921 8.342358 3.680388 4.659991 7.120932 45 H 7.986544 6.708189 7.486717 9.330541 11.168724 46 H 5.554963 4.968891 4.350214 6.025485 9.475613 47 H 9.725724 8.515295 8.840211 10.770718 13.271292 48 H 7.866946 7.239309 6.419483 8.091032 11.901735 41 42 43 44 45 41 H 0.000000 42 H 6.245826 0.000000 43 H 10.485733 7.604718 0.000000 44 H 5.789361 4.165970 9.320102 0.000000 45 H 11.665536 9.218036 2.251061 10.132354 0.000000 46 H 8.494202 7.927757 4.779871 7.380538 4.288990 47 H 13.217120 11.093104 4.694035 11.287953 2.451716 48 H 10.537402 10.067810 6.327537 8.914781 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745624 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720310443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3345 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3541 236. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000737 -0.000003582 -0.000002380 2 9 0.000000510 -0.000002535 -0.000000458 3 9 -0.000000334 0.000001682 0.000000462 4 8 -0.000000299 0.000001735 0.000000727 5 7 0.000000314 -0.000001007 0.000003287 6 7 -0.000000048 -0.000000331 -0.000001635 7 7 -0.000000375 0.000000482 0.000004482 8 7 0.000000072 -0.000000998 0.000006188 9 7 -0.000000377 0.000002559 -0.000000867 10 6 -0.000000052 0.000000088 0.000000211 11 6 0.000000157 -0.000000443 -0.000001794 12 6 0.000000194 -0.000001484 0.000001638 13 6 -0.000000053 0.000000521 0.000000384 14 6 -0.000000178 0.000001256 -0.000003103 15 6 0.000000370 -0.000001168 -0.000002105 16 6 0.000000222 -0.000000791 -0.000000033 17 6 -0.000000510 0.000002295 0.000000620 18 6 0.000000431 -0.000001382 -0.000001893 19 6 -0.000000022 -0.000000465 -0.000000088 20 6 -0.000000517 0.000002714 0.000000759 21 6 0.000000222 -0.000002041 0.000004679 22 6 0.000000666 -0.000003209 -0.000002446 23 6 -0.000000244 0.000001299 0.000000502 24 6 0.000000086 -0.000000608 -0.000001709 25 6 -0.000000119 0.000000319 0.000005973 26 6 0.000000356 -0.000001603 -0.000002120 27 6 -0.000000184 0.000001249 -0.000001094 28 6 0.000000242 -0.000000755 -0.000002052 29 6 -0.000000294 0.000002065 -0.000000808 30 6 -0.000000081 0.000001033 -0.000001241 31 6 -0.000000604 0.000001761 -0.000000911 32 1 0.000000324 -0.000001493 -0.000002239 33 1 0.000000277 -0.000001638 0.000001621 34 1 0.000000500 -0.000002737 0.000001217 35 1 -0.000000378 0.000002300 -0.000002781 36 1 -0.000000295 0.000001783 -0.000003121 37 1 -0.000000040 0.000000786 -0.000004594 38 1 -0.000000429 0.000001788 0.000002066 39 1 -0.000000682 0.000003362 0.000000950 40 1 0.000000327 -0.000001543 -0.000000255 41 1 -0.000000801 0.000004078 0.000001095 42 1 0.000000547 -0.000003313 0.000004294 43 1 0.000000904 -0.000004339 -0.000002577 44 1 -0.000000465 0.000001453 0.000007085 45 1 0.000000650 -0.000003034 -0.000002595 46 1 -0.000000375 0.000002033 -0.000000794 47 1 0.000000335 -0.000001619 -0.000002185 48 1 -0.000000682 0.000003477 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007085 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000055 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 5.00D-12 DEPred=-4.11D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 9.14D-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 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.27108779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45687 0.54313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.084859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737096 2.564730 2 9 0 -3.544770 -1.107353 1.738466 3 9 0 -7.011353 -1.099620 -1.401391 4 8 0 -0.866046 0.263466 -1.274705 5 7 0 -2.120243 2.042330 0.700311 6 7 0 1.542519 -1.025603 0.240071 7 7 0 -1.828638 2.733615 -0.426356 8 7 0 -3.467552 3.764096 0.718026 9 7 0 8.636017 0.981204 -1.648096 10 6 0 -1.556167 -0.220568 -0.145407 11 6 0 -0.890707 -1.571318 0.260464 12 6 0 -1.423949 0.804101 1.004473 13 6 0 -3.034907 -0.459616 -0.480260 14 6 0 -0.808308 -2.532574 -0.929246 15 6 0 0.475828 -1.395625 0.874107 16 6 0 -3.959172 -0.888788 0.467926 17 6 0 -3.520976 -0.258252 -1.770967 18 6 0 2.648807 -0.981813 1.064798 19 6 0 -5.295038 -1.111711 0.193904 20 6 0 -4.854983 -0.468486 -2.098789 21 6 0 -3.099342 2.671323 1.364249 22 6 0 2.405619 -1.334689 2.360990 23 6 0 -5.718583 -0.891579 -1.105057 24 6 0 3.945432 -0.568352 0.497402 25 6 0 -2.664405 3.753305 -0.371687 26 6 0 5.125018 -0.624097 1.248521 27 6 0 4.006319 -0.107625 -0.821894 28 6 0 6.332196 -0.226209 0.702668 29 6 0 5.208902 0.291893 -1.378911 30 6 0 6.379037 0.235013 -0.616884 31 6 0 7.627746 0.647676 -1.187530 32 1 0 -1.534393 -2.011851 1.025332 33 1 0 -0.367344 1.031231 1.152845 34 1 0 -1.840859 0.414386 1.931285 35 1 0 -0.152136 -2.126635 -1.698674 36 1 0 -1.796708 -2.698749 -1.361669 37 1 0 -0.410336 -3.496129 -0.604024 38 1 0 -1.061903 1.216676 -1.354026 39 1 0 -2.822835 0.065029 -2.532463 40 1 0 -5.975418 -1.444150 0.967263 41 1 0 -5.224043 -0.310148 -3.104687 42 1 0 -3.501592 2.306784 2.298571 43 1 0 3.091890 -1.375295 3.193035 44 1 0 -2.689552 4.510778 -1.142113 45 1 0 5.107739 -0.987370 2.269363 46 1 0 3.094580 -0.065996 -1.404013 47 1 0 7.240177 -0.273833 1.292382 48 1 0 5.246024 0.649042 -2.401555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418641 0.000000 3 F 8.739290 4.677175 0.000000 4 O 4.621161 4.258392 6.295939 0.000000 5 N 5.098867 3.609369 6.181582 2.939056 0.000000 6 N 2.557018 5.303997 8.710259 3.123689 4.799986 7 N 5.965170 4.731236 6.519579 2.783508 1.353620 8 N 7.173648 4.977778 6.380140 4.795125 2.186329 9 N 9.344851 12.814150 15.787048 9.536444 11.060657 10 C 3.868221 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073077 6.359761 2.392443 3.842352 12 C 3.690280 2.947929 6.374278 2.407944 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913775 14 C 3.907557 4.078746 6.383889 2.817891 5.030544 15 C 1.746420 4.122551 7.830925 3.028300 4.311533 16 C 5.224229 1.354168 3.585332 3.732544 3.468013 17 C 6.263109 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231371 9.970690 4.402066 5.658810 19 C 6.523379 2.334337 2.343256 4.864555 4.503748 20 C 7.400925 4.104795 2.352579 4.138416 4.649512 21 C 5.974344 3.823197 6.096935 4.213012 1.339807 22 C 1.715954 5.987182 10.143478 5.145500 5.886046 23 C 7.484976 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611431 11.132780 5.194478 6.606757 25 C 7.101074 5.371572 6.595993 4.028464 2.091107 26 C 4.702330 8.697058 12.431398 6.561043 7.739779 27 C 4.972723 8.035785 11.077408 4.907411 6.668896 28 C 6.075434 9.970143 13.536624 7.480940 8.751571 29 C 6.288947 9.396952 12.299245 6.075908 7.816876 30 C 6.760021 10.287447 13.479586 7.274941 8.788581 31 C 8.189622 11.681896 14.744558 8.502924 10.026579 32 H 2.768341 2.316958 6.059558 3.303623 4.109166 33 H 3.302351 3.874600 7.430175 2.594449 2.073587 34 H 3.426763 2.292637 6.335058 3.354312 2.059989 35 H 4.375182 4.935872 6.942046 2.530217 5.197003 36 H 4.777775 3.898603 5.454477 3.106189 5.180180 37 H 3.805469 4.584559 7.067706 3.846041 5.941346 38 H 5.231102 4.596656 6.384624 0.976351 2.453994 39 H 6.480295 4.487371 4.492150 2.334600 3.854112 40 H 6.918746 2.572204 2.608139 5.835071 5.204726 41 H 8.358692 5.187642 2.592095 4.761304 5.444790 42 H 5.873661 3.460045 6.132840 4.887694 2.128966 43 H 2.451548 6.799472 11.102264 6.189628 6.712687 44 H 8.037859 6.371227 7.086731 4.624113 3.132391 45 H 4.431611 8.669611 12.663310 7.057699 7.992792 46 H 4.903114 7.418933 10.158654 3.976408 6.005630 47 H 6.773649 10.826302 14.527369 8.519945 9.660881 48 H 7.111387 9.874349 12.421813 6.227027 8.113243 6 7 8 9 10 6 N 0.000000 7 N 5.093187 0.000000 8 N 6.947696 2.248898 0.000000 9 N 7.609873 10.680478 12.642761 0.000000 10 C 3.224676 2.979995 4.502939 10.372220 0.000000 11 C 2.493755 4.459134 5.942738 10.045718 1.559517 12 C 3.568202 2.435994 3.608315 10.405306 1.545850 13 C 4.668196 3.413899 4.411668 11.817371 1.534908 14 C 3.027318 5.387644 7.030870 10.102409 2.553246 15 C 1.294894 4.904323 6.495947 8.865637 2.559135 16 C 5.508107 4.296593 4.685464 12.907874 2.568488 17 C 5.502008 3.690969 4.730457 12.220631 2.550361 18 C 1.380567 6.006285 7.749436 6.860023 4.441385 19 C 6.838255 5.214133 5.233346 14.207306 3.858552 20 C 6.834375 4.712668 5.270120 13.576149 3.841790 21 C 6.039695 2.196551 1.321868 12.233126 3.608807 22 C 2.310579 6.499949 7.949282 7.762344 4.818614 23 C 7.385860 5.360441 5.483255 14.486433 4.323990 24 C 2.459530 6.715370 8.589011 5.385710 5.549932 25 C 6.396126 1.319570 1.353749 11.705269 4.131715 26 C 3.743324 7.901442 9.662812 4.826437 6.836966 27 C 2.835624 6.501986 8.556888 4.827242 5.604609 28 C 4.877912 8.754111 10.581013 3.505928 7.933822 29 C 4.218917 7.509750 9.577797 3.506099 6.895673 30 C 5.071038 8.581681 10.544749 2.591169 7.962243 31 C 6.470541 9.713585 11.681133 1.157571 9.283541 32 H 3.325163 4.971260 6.098615 10.933565 2.140047 33 H 2.951492 2.743605 4.155588 9.429120 2.160037 34 H 4.047348 3.307180 3.916463 11.085945 2.190176 35 H 2.800510 5.296365 7.178658 9.321633 2.831436 36 H 4.063918 5.512387 6.991797 11.066429 2.771017 37 H 3.260312 6.391623 7.987819 10.147567 3.500365 38 H 3.788400 1.936377 4.070614 9.705235 1.941836 39 H 5.285144 3.541957 4.966331 11.529388 2.717360 40 H 7.564613 6.049105 5.785960 15.040495 4.718577 41 H 7.581930 5.288357 5.856438 13.996090 4.713669 42 H 6.386336 3.225862 2.150125 12.831793 4.018111 43 H 3.353033 7.361707 8.692830 7.728323 5.838067 44 H 7.104392 2.100426 2.150102 11.873602 4.966248 45 H 4.102472 8.320214 9.925658 5.627656 7.129288 46 H 2.456166 5.747322 7.888867 5.644797 4.820521 47 H 5.842586 9.707843 11.458194 3.488538 8.913234 48 H 4.847533 7.635294 9.765335 3.488565 7.219157 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905340 3.075140 0.000000 15 C 1.508258 2.909457 3.877587 2.488723 0.000000 16 C 3.150295 3.095337 1.391945 3.818647 4.482308 17 C 3.573397 3.637195 1.393821 3.638626 4.925898 18 C 3.677313 4.447524 5.913079 4.281673 2.220235 19 C 4.428747 4.394621 2.447022 4.838498 5.817746 20 C 4.743184 4.798094 2.435651 4.690828 6.173754 21 C 4.908809 2.534344 3.634439 6.131028 5.437108 22 C 3.915861 4.591313 6.199821 4.752885 2.436930 23 C 5.063109 5.076350 2.789100 5.180209 6.522413 24 C 4.944727 5.565159 7.049310 5.337746 3.586703 25 C 5.647763 3.482865 4.230575 6.577860 6.158291 26 C 6.169476 6.707331 8.342668 6.602221 4.727623 27 C 5.224439 5.801265 7.058291 5.391895 4.123073 28 C 7.360380 7.830096 9.444385 7.679144 5.974443 29 C 6.585160 7.066653 8.326627 6.662329 5.506887 30 C 7.541999 7.989947 9.440525 7.708115 6.303167 31 C 8.921024 9.314641 10.743300 9.019297 7.718508 32 H 1.092440 2.818195 2.632068 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150934 2.584233 34 H 2.763594 1.088427 2.829343 4.234782 3.124228 35 H 2.166123 4.184940 3.545963 1.089664 2.747347 36 H 2.173305 4.243529 2.706241 1.091575 3.444016 37 H 2.164023 4.701771 4.015482 1.092057 2.717034 38 H 3.226266 2.421530 2.732428 3.781748 3.762088 39 H 3.769773 3.874664 2.128794 3.657343 4.961794 40 H 5.135174 5.076602 3.422168 5.610743 6.452100 41 H 5.629618 5.706791 3.420859 5.400966 7.035453 42 H 5.100026 2.872168 3.948754 6.410301 5.617544 43 H 4.949695 5.471049 7.202028 5.791722 3.495944 44 H 6.495764 4.466434 5.026145 7.293367 6.997883 45 H 6.352797 6.890012 8.610553 6.900607 4.854690 46 H 4.573728 5.193744 6.211188 4.641330 3.716935 47 H 8.298168 8.735669 10.428524 8.649604 6.869483 48 H 7.048108 7.490902 8.572883 6.996093 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635533 6.828714 0.000000 19 C 1.381782 2.781440 7.992497 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770557 4.311586 6.817352 4.527929 4.993327 22 C 6.655305 7.304541 1.365202 8.002881 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911151 7.809539 1.474491 9.261405 9.175919 25 C 4.891871 4.334085 7.260514 5.559542 5.060142 26 C 9.121508 9.165390 2.508652 10.484634 10.527541 27 C 8.106966 7.588386 2.483274 9.410381 8.960098 28 C 10.315346 10.158980 3.777489 11.671997 11.535156 29 C 9.426473 8.755977 3.761400 10.713384 10.118210 30 C 10.455540 9.979252 4.268880 11.779434 11.353156 31 C 11.804996 11.200674 5.702460 13.114959 12.565617 32 H 2.729748 3.852391 4.308329 3.955247 4.813360 33 H 4.129989 4.489637 3.627295 5.458382 5.741183 34 H 2.885643 4.120912 4.780928 4.156780 5.109394 35 H 4.551917 3.852943 4.097887 5.573272 5.002632 36 H 3.361492 3.016066 5.347730 4.144492 3.856225 37 H 4.532277 4.639146 4.297105 5.493855 5.581740 38 H 4.018290 2.897636 4.945041 5.073155 4.216859 39 H 3.347142 1.082491 6.631367 3.863881 2.145305 40 H 2.150119 3.863748 8.637160 1.082366 3.407048 41 H 3.833835 2.163779 8.934065 3.395327 1.083100 42 H 3.711108 4.810502 7.082688 4.396838 5.373134 43 H 7.574984 8.343806 2.209195 8.910939 9.590542 44 H 5.775767 4.881636 7.971016 6.339234 5.513383 45 H 9.244662 9.555658 2.738129 10.608523 10.890630 46 H 7.344151 6.628513 2.670668 8.604217 7.990010 47 H 11.246480 11.188689 4.651205 12.611118 12.563074 48 H 9.763938 8.836352 4.628265 10.997757 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064797 8.843782 0.000000 24 C 7.802291 2.535992 9.801302 0.000000 25 C 2.091251 7.685074 5.607208 7.944934 0.000000 26 C 8.860772 3.022856 11.099304 1.399540 9.080851 27 C 7.936762 3.768113 9.760557 1.398756 7.720624 28 C 9.888745 4.404175 12.203763 2.419884 9.895939 29 C 9.067168 4.948841 10.994795 2.420110 8.659379 30 C 9.984997 5.207663 12.159767 2.794542 9.706820 31 C 11.210582 6.617581 13.435051 4.228139 10.781415 32 H 4.949349 4.215000 4.827112 5.691299 6.038677 33 H 3.193494 3.840119 6.118094 4.646322 3.874323 34 H 2.645576 4.612644 5.095259 6.041767 4.138875 35 H 6.409986 4.863143 5.732633 4.903168 6.530397 36 H 6.161588 5.777404 4.325831 6.400539 6.584981 37 H 7.010158 4.625228 5.933986 5.362624 7.595334 38 H 3.695426 5.686345 5.117752 5.629166 3.157133 39 H 4.696125 7.296700 3.367186 7.442492 4.277550 40 H 5.036520 8.496837 2.160048 9.970509 6.306277 41 H 5.777103 9.441137 2.140363 9.854998 5.525640 42 H 1.080579 6.939695 5.170034 8.183445 3.150172 43 H 7.619116 1.079313 9.814887 2.940430 8.493805 44 H 3.135821 8.508936 6.193696 8.515197 1.080719 45 H 9.031137 2.725890 11.340420 2.160180 9.479207 46 H 7.315795 4.032307 8.856793 2.142823 6.987036 47 H 10.751035 5.063624 13.193133 3.402070 10.820708 48 H 9.376355 5.889391 11.147961 3.402579 8.736802 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143111 8.073156 7.520615 8.388543 33 H 5.737187 4.932091 6.831373 6.168544 7.019941 34 H 7.075879 6.483979 8.289673 7.789193 8.607673 35 H 6.228317 4.705092 7.171095 5.890012 7.028788 36 H 7.682940 6.378119 8.743798 7.617270 8.718054 37 H 6.505432 5.571020 7.606678 6.820953 7.747075 38 H 6.959863 5.265341 7.809264 6.338678 7.541527 39 H 8.828313 7.042244 9.714189 8.117324 9.400680 40 H 11.134239 10.228512 12.370559 11.558866 12.568280 41 H 11.231744 9.510613 12.167566 10.591841 11.879303 42 H 9.171209 8.481474 10.279413 9.667283 10.508042 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651403 8.140447 10.355394 8.957714 10.039788 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339421 3.261688 0.000000 34 H 9.971756 2.607930 1.776995 0.000000 35 H 8.275544 3.056799 4.260234 4.741854 0.000000 36 H 10.002461 2.497681 4.720022 4.531789 1.773557 37 H 9.062139 2.474143 4.856482 4.875071 1.772128 38 H 8.709850 4.038314 2.607912 3.470405 3.481980 39 H 10.552866 4.316413 4.532602 4.583817 3.554044 40 H 13.930719 4.477539 6.132898 4.634444 6.440778 41 H 13.029252 5.793650 6.596469 6.109984 5.567831 42 H 11.779971 4.913412 3.572567 2.544426 6.844854 43 H 6.622368 5.148460 4.681885 5.396942 5.917519 44 H 11.016908 6.969714 4.771450 5.191000 7.127657 45 H 4.579729 6.834844 5.941203 7.096635 6.686518 46 H 4.594104 5.578124 4.441436 5.976080 3.856711 47 H 2.673828 8.949028 7.719912 9.129461 8.186915 48 H 2.673286 8.049719 6.655054 8.309782 6.110528 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983786 4.816385 0.000000 39 H 3.172092 4.713901 2.411615 0.000000 40 H 4.945661 6.135934 6.050703 4.946158 0.000000 41 H 4.526606 6.290911 4.766489 2.496798 4.293170 42 H 6.431123 7.187121 4.525691 5.368898 4.686331 43 H 6.811406 5.584012 6.681921 8.357023 9.336749 44 H 7.267920 8.342357 3.680388 4.659992 7.120924 45 H 7.986526 6.708158 7.486738 9.330546 11.168728 46 H 5.554986 4.968926 4.350183 6.025476 9.475606 47 H 9.725713 8.515274 8.840227 10.770723 13.271295 48 H 7.866966 7.239336 6.419461 8.091026 11.901729 41 42 43 44 45 41 H 0.000000 42 H 6.245828 0.000000 43 H 10.485733 7.604721 0.000000 44 H 5.789359 4.165970 9.320109 0.000000 45 H 11.665538 9.218074 2.251067 10.132401 0.000000 46 H 8.494197 7.927717 4.779867 7.380490 4.288990 47 H 13.217122 11.093133 4.694037 11.287993 2.451717 48 H 10.537398 10.067775 6.327533 8.914739 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745626 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721480625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2537 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000737 -0.000003397 -0.000002347 2 9 0.000000480 -0.000002571 -0.000000370 3 9 -0.000000288 0.000001681 0.000000478 4 8 -0.000000315 0.000001671 0.000000773 5 7 0.000000146 -0.000001052 0.000003787 6 7 0.000000031 -0.000000213 -0.000001752 7 7 -0.000000107 0.000000388 0.000004202 8 7 0.000000066 -0.000001350 0.000006426 9 7 -0.000000476 0.000002505 -0.000000829 10 6 -0.000000079 0.000000160 0.000000175 11 6 0.000000053 -0.000000448 -0.000001811 12 6 0.000000302 -0.000001503 0.000001670 13 6 -0.000000155 0.000000514 0.000000326 14 6 -0.000000150 0.000001223 -0.000003167 15 6 0.000000368 -0.000001391 -0.000002056 16 6 0.000000112 -0.000000749 -0.000000269 17 6 -0.000000461 0.000002279 0.000000735 18 6 0.000000308 -0.000001372 -0.000001889 19 6 0.000000174 -0.000000474 0.000000076 20 6 -0.000000447 0.000002736 0.000000754 21 6 0.000000123 -0.000001893 0.000004455 22 6 0.000000662 -0.000003338 -0.000002347 23 6 -0.000000386 0.000001273 0.000000438 24 6 0.000000179 -0.000000550 -0.000001712 25 6 -0.000000283 0.000000607 0.000006014 26 6 0.000000376 -0.000001607 -0.000002044 27 6 -0.000000207 0.000001254 -0.000001177 28 6 0.000000206 -0.000000801 -0.000001794 29 6 -0.000000430 0.000002008 -0.000000898 30 6 -0.000000187 0.000001029 -0.000001282 31 6 -0.000000279 0.000001861 -0.000001049 32 1 0.000000356 -0.000001444 -0.000002250 33 1 0.000000297 -0.000001635 0.000001623 34 1 0.000000544 -0.000002718 0.000001146 35 1 -0.000000384 0.000002305 -0.000002766 36 1 -0.000000251 0.000001801 -0.000003095 37 1 -0.000000052 0.000000799 -0.000004579 38 1 -0.000000441 0.000001759 0.000002101 39 1 -0.000000668 0.000003380 0.000000973 40 1 0.000000301 -0.000001555 -0.000000277 41 1 -0.000000838 0.000004076 0.000001071 42 1 0.000000613 -0.000003278 0.000004113 43 1 0.000000895 -0.000004332 -0.000002613 44 1 -0.000000431 0.000001471 0.000007028 45 1 0.000000639 -0.000002956 -0.000002629 46 1 -0.000000362 0.000001982 -0.000000784 47 1 0.000000363 -0.000001563 -0.000002186 48 1 -0.000000654 0.000003426 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007028 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000046 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.50D-11 DEPred=-2.08D-11 R=-7.20D-01 Trust test=-7.20D-01 RLast= 6.86D-05 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 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.47205011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60876 0.39124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 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0.00000 0.00273 D79 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13267 0.00000 -0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D87 3.13862 0.00000 0.00000 -0.00000 0.00000 3.13862 D88 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00295 D89 -3.03538 -0.00000 -0.00001 0.00000 -0.00001 -3.03539 D90 0.10681 -0.00000 -0.00001 0.00000 -0.00001 0.10680 D91 0.11102 -0.00000 -0.00001 0.00000 -0.00001 0.11100 D92 -3.02997 -0.00000 -0.00001 0.00000 -0.00001 -3.02999 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.188020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737094 2.564731 2 9 0 -3.544773 -1.107355 1.738464 3 9 0 -7.011351 -1.099620 -1.401398 4 8 0 -0.866045 0.263469 -1.274702 5 7 0 -2.120244 2.042329 0.700315 6 7 0 1.542519 -1.025602 0.240071 7 7 0 -1.828640 2.733616 -0.426350 8 7 0 -3.467555 3.764095 0.718033 9 7 0 8.636018 0.981197 -1.648100 10 6 0 -1.556167 -0.220567 -0.145406 11 6 0 -0.890707 -1.571317 0.260464 12 6 0 -1.423950 0.804101 1.004476 13 6 0 -3.034907 -0.459615 -0.480260 14 6 0 -0.808308 -2.532572 -0.929247 15 6 0 0.475828 -1.395625 0.874107 16 6 0 -3.959173 -0.888789 0.467924 17 6 0 -3.520974 -0.258249 -1.770968 18 6 0 2.648807 -0.981811 1.064798 19 6 0 -5.295038 -1.111712 0.193900 20 6 0 -4.854981 -0.468484 -2.098792 21 6 0 -3.099344 2.671321 1.364254 22 6 0 2.405620 -1.334689 2.360990 23 6 0 -5.718581 -0.891579 -1.105061 24 6 0 3.945432 -0.568351 0.497402 25 6 0 -2.664408 3.753307 -0.371679 26 6 0 5.125017 -0.624085 1.248524 27 6 0 4.006321 -0.107638 -0.821899 28 6 0 6.332194 -0.226199 0.702670 29 6 0 5.208904 0.291878 -1.378918 30 6 0 6.379038 0.235010 -0.616887 31 6 0 7.627747 0.647671 -1.187534 32 1 0 -1.534393 -2.011851 1.025332 33 1 0 -0.367345 1.031231 1.152848 34 1 0 -1.840859 0.414384 1.931288 35 1 0 -0.152135 -2.126632 -1.698674 36 1 0 -1.796707 -2.698747 -1.361670 37 1 0 -0.410336 -3.496127 -0.604025 38 1 0 -1.061904 1.216679 -1.354022 39 1 0 -2.822832 0.065033 -2.532462 40 1 0 -5.975419 -1.444152 0.967258 41 1 0 -5.224040 -0.310145 -3.104690 42 1 0 -3.501595 2.306779 2.298575 43 1 0 3.091891 -1.375296 3.193035 44 1 0 -2.689554 4.510781 -1.142104 45 1 0 5.107736 -0.987346 2.269370 46 1 0 3.094583 -0.066017 -1.404021 47 1 0 7.240174 -0.273813 1.292387 48 1 0 5.246028 0.649017 -2.401565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418644 0.000000 3 F 8.739291 4.677174 0.000000 4 O 4.621160 4.258393 6.295939 0.000000 5 N 5.098865 3.609369 6.181583 2.939057 0.000000 6 N 2.557018 5.303999 8.710258 3.123688 4.799986 7 N 5.965168 4.731236 6.519579 2.783508 1.353620 8 N 7.173646 4.977777 6.380141 4.795126 2.186329 9 N 9.344851 12.814154 15.787046 9.536444 11.060662 10 C 3.868221 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359761 2.392443 3.842352 12 C 3.690278 2.947930 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913776 14 C 3.907557 4.078746 6.383888 2.817892 5.030544 15 C 1.746420 4.122553 7.830925 3.028299 4.311534 16 C 5.224231 1.354168 3.585332 3.732543 3.468013 17 C 6.263109 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231374 9.970690 4.402064 5.658810 19 C 6.523381 2.334337 2.343256 4.864555 4.503749 20 C 7.400925 4.104795 2.352578 4.138416 4.649513 21 C 5.974342 3.823196 6.096936 4.213012 1.339807 22 C 1.715954 5.987185 10.143478 5.145498 5.886046 23 C 7.484978 3.585755 1.342516 4.990994 4.981489 24 C 3.981276 7.611434 11.132780 5.194477 6.606758 25 C 7.101072 5.371571 6.595994 4.028465 2.091107 26 C 4.702330 8.697059 12.431398 6.561040 7.739774 27 C 4.972723 8.035790 11.077407 4.907414 6.668906 28 C 6.075434 9.970144 13.536623 7.480937 8.751568 29 C 6.288948 9.396956 12.299244 6.075910 7.816886 30 C 6.760021 10.287450 13.479585 7.274940 8.788585 31 C 8.189622 11.681900 14.744557 8.502924 10.026584 32 H 2.768342 2.316959 6.059559 3.303623 4.109165 33 H 3.302349 3.874602 7.430176 2.594448 2.073587 34 H 3.426761 2.292639 6.335060 3.354312 2.059989 35 H 4.375182 4.935872 6.942044 2.530218 5.197004 36 H 4.777776 3.898601 5.454475 3.106190 5.180180 37 H 3.805470 4.584559 7.067704 3.846042 5.941346 38 H 5.231101 4.596656 6.384623 0.976351 2.453994 39 H 6.480294 4.487371 4.492150 2.334599 3.854112 40 H 6.918748 2.572204 2.608139 5.835071 5.204727 41 H 8.358692 5.187642 2.592095 4.761303 5.444791 42 H 5.873659 3.460044 6.132841 4.887694 2.128966 43 H 2.451548 6.799476 11.102266 6.189627 6.712687 44 H 8.037857 6.371226 7.086732 4.624114 3.132391 45 H 4.431611 8.669612 12.663310 7.057694 7.992782 46 H 4.903114 7.418938 10.158654 3.976413 6.005646 47 H 6.773650 10.826304 14.527367 8.519942 9.660875 48 H 7.111388 9.874354 12.421812 6.227031 8.113258 6 7 8 9 10 6 N 0.000000 7 N 5.093187 0.000000 8 N 6.947697 2.248898 0.000000 9 N 7.609872 10.680483 12.642768 0.000000 10 C 3.224676 2.979995 4.502939 10.372221 0.000000 11 C 2.493755 4.459134 5.942737 10.045718 1.559517 12 C 3.568202 2.435994 3.608315 10.405310 1.545850 13 C 4.668195 3.413899 4.411668 11.817372 1.534908 14 C 3.027318 5.387645 7.030870 10.102407 2.553246 15 C 1.294894 4.904324 6.495947 8.865637 2.559135 16 C 5.508108 4.296593 4.685463 12.907875 2.568488 17 C 5.502006 3.690969 4.730458 12.220629 2.550360 18 C 1.380567 6.006285 7.749436 6.860023 4.441385 19 C 6.838256 5.214132 5.233346 14.207307 3.858552 20 C 6.834374 4.712668 5.270121 13.576146 3.841790 21 C 6.039696 2.196551 1.321868 12.233133 3.608807 22 C 2.310579 6.499948 7.949281 7.762345 4.818614 23 C 7.385860 5.360441 5.483255 14.486432 4.323990 24 C 2.459530 6.715371 8.589013 5.385710 5.549932 25 C 6.396127 1.319570 1.353749 11.705275 4.131715 26 C 3.743325 7.901437 9.662806 4.826437 6.836965 27 C 2.835623 6.501997 8.556900 4.827242 5.604612 28 C 4.877912 8.754108 10.581009 3.505928 7.933821 29 C 4.218916 7.509760 9.577809 3.506099 6.895676 30 C 5.071038 8.581685 10.544754 2.591169 7.962244 31 C 6.470540 9.713590 11.681139 1.157571 9.283542 32 H 3.325163 4.971260 6.098614 10.933565 2.140047 33 H 2.951492 2.743605 4.155588 9.429124 2.160037 34 H 4.047348 3.307180 3.916463 11.085949 2.190176 35 H 2.800510 5.296366 7.178659 9.321631 2.831437 36 H 4.063917 5.512387 6.991797 11.066426 2.771017 37 H 3.260313 6.391624 7.987818 10.147564 3.500365 38 H 3.788400 1.936378 4.070614 9.705237 1.941835 39 H 5.285141 3.541957 4.966331 11.529385 2.717360 40 H 7.564614 6.049105 5.785960 15.040496 4.718577 41 H 7.581928 5.288358 5.856440 13.996086 4.713669 42 H 6.386337 3.225862 2.150125 12.831799 4.018110 43 H 3.353033 7.361707 8.692830 7.728324 5.838067 44 H 7.104392 2.100426 2.150102 11.873609 4.966249 45 H 4.102474 8.320203 9.925646 5.627656 7.129285 46 H 2.456164 5.747340 7.888887 5.644797 4.820527 47 H 5.842587 9.707836 11.458187 3.488538 8.913232 48 H 4.847532 7.635310 9.765354 3.488565 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075139 0.000000 15 C 1.508258 2.909457 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818646 4.482309 17 C 3.573397 3.637195 1.393821 3.638625 4.925898 18 C 3.677313 4.447524 5.913079 4.281673 2.220235 19 C 4.428747 4.394622 2.447022 4.838496 5.817747 20 C 4.743184 4.798095 2.435651 4.690827 6.173754 21 C 4.908809 2.534344 3.634438 6.131027 5.437108 22 C 3.915861 4.591313 6.199821 4.752885 2.436930 23 C 5.063109 5.076351 2.789100 5.180208 6.522413 24 C 4.944727 5.565160 7.049310 5.337746 3.586703 25 C 5.647764 3.482866 4.230575 6.577861 6.158292 26 C 6.169477 6.707327 8.342667 6.602223 4.727623 27 C 5.224438 5.801272 7.058293 5.391891 4.123073 28 C 7.360380 7.830094 9.444384 7.679146 5.974443 29 C 6.585160 7.066660 8.326629 6.662324 5.506886 30 C 7.541999 7.989950 9.440525 7.708114 6.303167 31 C 8.921024 9.314644 10.743300 9.019295 7.718508 32 H 1.092440 2.818194 2.632069 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150934 2.584234 34 H 2.763594 1.088427 2.829344 4.234781 3.124228 35 H 2.166123 4.184941 3.545963 1.089664 2.747347 36 H 2.173305 4.243529 2.706240 1.091575 3.444015 37 H 2.164022 4.701771 4.015482 1.092057 2.717034 38 H 3.226266 2.421530 2.732427 3.781749 3.762088 39 H 3.769772 3.874664 2.128794 3.657343 4.961793 40 H 5.135175 5.076603 3.422168 5.610742 6.452102 41 H 5.629617 5.706792 3.420859 5.400965 7.035452 42 H 5.100025 2.872167 3.948754 6.410300 5.617544 43 H 4.949695 5.471049 7.202028 5.791722 3.495944 44 H 6.495765 4.466434 5.026146 7.293368 6.997884 45 H 6.352799 6.890004 8.610552 6.900613 4.854691 46 H 4.573727 5.193756 6.211191 4.641321 3.716935 47 H 8.298169 8.735664 10.428523 8.649608 6.869483 48 H 7.048107 7.490913 8.572885 6.996086 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635534 6.828712 0.000000 19 C 1.381782 2.781440 7.992498 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770556 4.311586 6.817352 4.527929 4.993328 22 C 6.655307 7.304540 1.365202 8.002883 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911152 7.809538 1.474491 9.261406 9.175917 25 C 4.891871 4.334086 7.260514 5.559542 5.060143 26 C 9.121508 9.165387 2.508653 10.484635 10.527539 27 C 8.106969 7.588385 2.483274 9.410383 8.960097 28 C 10.315346 10.158978 3.777489 11.671997 11.535154 29 C 9.426475 8.755976 3.761400 10.713385 10.118209 30 C 10.455541 9.979251 4.268880 11.779435 11.353154 31 C 11.804997 11.200673 5.702460 13.114960 12.565615 32 H 2.729749 3.852391 4.308329 3.955248 4.813361 33 H 4.129990 4.489636 3.627295 5.458383 5.741183 34 H 2.885645 4.120913 4.780928 4.156783 5.109396 35 H 4.551916 3.852941 4.097886 5.573271 5.002630 36 H 3.361491 3.016065 5.347730 4.144490 3.856223 37 H 4.532276 4.639146 4.297105 5.493854 5.581739 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631365 3.863881 2.145305 40 H 2.150119 3.863748 8.637161 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711107 4.810502 7.082689 4.396838 5.373135 43 H 7.574986 8.343806 2.209195 8.910941 9.590542 44 H 5.775766 4.881637 7.971016 6.339234 5.513384 45 H 9.244661 9.555656 2.738130 10.608523 10.890628 46 H 7.344155 6.628514 2.670667 8.604219 7.990009 47 H 11.246480 11.188686 4.651205 12.611118 12.563071 48 H 9.763941 8.836352 4.628265 10.997758 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064798 8.843783 0.000000 24 C 7.802293 2.535992 9.801302 0.000000 25 C 2.091251 7.685073 5.607209 7.944936 0.000000 26 C 8.860768 3.022856 11.099304 1.399540 9.080845 27 C 7.936773 3.768114 9.760557 1.398756 7.720636 28 C 9.888743 4.404176 12.203762 2.419884 9.895935 29 C 9.067179 4.948841 10.994795 2.420110 8.659391 30 C 9.985002 5.207663 12.159766 2.794542 9.706825 31 C 11.210587 6.617582 13.435050 4.228139 10.781421 32 H 4.949347 4.215000 4.827113 5.691299 6.038677 33 H 3.193494 3.840119 6.118094 4.646323 3.874323 34 H 2.645576 4.612644 5.095261 6.041768 4.138876 35 H 6.409986 4.863143 5.732631 4.903167 6.530399 36 H 6.161587 5.777404 4.325830 6.400539 6.584982 37 H 7.010157 4.625229 5.933985 5.362624 7.595335 38 H 3.695426 5.686344 5.117751 5.629166 3.157134 39 H 4.696126 7.296698 3.367186 7.442490 4.277551 40 H 5.036520 8.496839 2.160048 9.970510 6.306277 41 H 5.777104 9.441136 2.140363 9.854996 5.525641 42 H 1.080579 6.939695 5.170035 8.183447 3.150172 43 H 7.619116 1.079313 9.814888 2.940430 8.493805 44 H 3.135821 8.508935 6.193696 8.515198 1.080719 45 H 9.031126 2.725890 11.340419 2.160181 9.479195 46 H 7.315812 4.032308 8.856794 2.142823 6.987055 47 H 10.751029 5.063624 13.193132 3.402070 10.820700 48 H 9.376372 5.889392 11.147961 3.402579 8.736821 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143110 8.073157 7.520614 8.388543 33 H 5.737183 4.932100 6.831370 6.168553 7.019944 34 H 7.075876 6.483985 8.289671 7.789200 8.607676 35 H 6.228319 4.705086 7.171097 5.890007 7.028786 36 H 7.682942 6.378114 8.743800 7.617265 8.718052 37 H 6.505436 5.571014 7.606681 6.820946 7.747073 38 H 6.959859 5.265347 7.809261 6.338683 7.541528 39 H 8.828309 7.042243 9.714186 8.117322 9.400677 40 H 11.134240 10.228514 12.370560 11.558868 12.568282 41 H 11.231741 9.510611 12.167563 10.591839 11.879300 42 H 9.171205 8.481484 10.279411 9.667294 10.508047 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651397 8.140459 10.355390 8.957726 10.039792 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339425 3.261687 0.000000 34 H 9.971759 2.607929 1.776995 0.000000 35 H 8.275542 3.056799 4.260234 4.741854 0.000000 36 H 10.002459 2.497682 4.720022 4.531788 1.773557 37 H 9.062137 2.474143 4.856482 4.875070 1.772129 38 H 8.709852 4.038314 2.607911 3.470405 3.481981 39 H 10.552863 4.316413 4.532601 4.583817 3.554043 40 H 13.930721 4.477540 6.132899 4.634447 6.440777 41 H 13.029249 5.793650 6.596469 6.109986 5.567829 42 H 11.779977 4.913410 3.572567 2.544426 6.844854 43 H 6.622369 5.148460 4.681885 5.396942 5.917519 44 H 11.016914 6.969714 4.771450 5.191000 7.127659 45 H 4.579729 6.834846 5.941194 7.096628 6.686524 46 H 4.594104 5.578122 4.441451 5.976091 3.856700 47 H 2.673828 8.949029 7.719907 9.129456 8.186918 48 H 2.673286 8.049718 6.655066 8.309792 6.110520 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983786 4.816386 0.000000 39 H 3.172092 4.713901 2.411614 0.000000 40 H 4.945659 6.135933 6.050702 4.946158 0.000000 41 H 4.526604 6.290910 4.766488 2.496798 4.293169 42 H 6.431122 7.187120 4.525691 5.368898 4.686331 43 H 6.811406 5.584012 6.681921 8.357021 9.336752 44 H 7.267921 8.342358 3.680389 4.659993 7.120923 45 H 7.986532 6.708167 7.486731 9.330542 11.168729 46 H 5.554978 4.968914 4.350194 6.025476 9.475609 47 H 9.725716 8.515280 8.840223 10.770719 13.271296 48 H 7.866958 7.239325 6.419470 8.091025 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245829 0.000000 43 H 10.485733 7.604721 0.000000 44 H 5.789360 4.165970 9.320109 0.000000 45 H 11.665536 9.218064 2.251065 10.132388 0.000000 46 H 8.494196 7.927733 4.779868 7.380510 4.288990 47 H 13.217119 11.093127 4.694037 11.287984 2.451717 48 H 10.537396 10.067790 6.327535 8.914759 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745625 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720591859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2792 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2828 2638. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000790 -0.000003529 -0.000002434 2 9 0.000000525 -0.000002550 -0.000000364 3 9 -0.000000357 0.000001677 0.000000465 4 8 -0.000000310 0.000001720 0.000000723 5 7 -0.000000096 -0.000001069 0.000003847 6 7 0.000000021 -0.000000331 -0.000001773 7 7 0.000000033 0.000000476 0.000004168 8 7 0.000000128 -0.000001440 0.000006401 9 7 -0.000000467 0.000002522 -0.000000828 10 6 -0.000000091 0.000000100 0.000000198 11 6 0.000000057 -0.000000411 -0.000001830 12 6 0.000000314 -0.000001571 0.000001605 13 6 -0.000000182 0.000000510 0.000000383 14 6 -0.000000175 0.000001240 -0.000003145 15 6 0.000000327 -0.000001186 -0.000001966 16 6 0.000000175 -0.000000727 -0.000000331 17 6 -0.000000416 0.000002273 0.000000778 18 6 0.000000312 -0.000001462 -0.000001862 19 6 0.000000121 -0.000000469 0.000000049 20 6 -0.000000470 0.000002732 0.000000721 21 6 0.000000235 -0.000001824 0.000004522 22 6 0.000000620 -0.000003216 -0.000002297 23 6 -0.000000305 0.000001284 0.000000506 24 6 0.000000201 -0.000000590 -0.000001731 25 6 -0.000000373 0.000000588 0.000005985 26 6 0.000000431 -0.000001632 -0.000002070 27 6 -0.000000200 0.000001307 -0.000001183 28 6 0.000000202 -0.000000830 -0.000001950 29 6 -0.000000342 0.000002085 -0.000000820 30 6 -0.000000162 0.000001034 -0.000001268 31 6 -0.000000390 0.000001829 -0.000001003 32 1 0.000000353 -0.000001487 -0.000002241 33 1 0.000000291 -0.000001618 0.000001634 34 1 0.000000511 -0.000002710 0.000001169 35 1 -0.000000387 0.000002299 -0.000002764 36 1 -0.000000256 0.000001789 -0.000003109 37 1 -0.000000043 0.000000790 -0.000004588 38 1 -0.000000403 0.000001776 0.000002066 39 1 -0.000000691 0.000003363 0.000000959 40 1 0.000000309 -0.000001548 -0.000000274 41 1 -0.000000832 0.000004077 0.000001069 42 1 0.000000607 -0.000003280 0.000004121 43 1 0.000000897 -0.000004314 -0.000002609 44 1 -0.000000434 0.000001451 0.000007024 45 1 0.000000639 -0.000003036 -0.000002623 46 1 -0.000000391 0.000002047 -0.000000774 47 1 0.000000355 -0.000001629 -0.000002198 48 1 -0.000000678 0.000003489 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007024 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000073 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -8.64D-12 DEPred=-6.19D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.46D-05 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= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.30032467D-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: 0.30489 0.69511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 -0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 -0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 -0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 -0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 -0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 -0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 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-3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 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 0.000010 0.000004 NO Predicted change in Energy=-1.130984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737078 2.564735 2 9 0 -3.544774 -1.107350 1.738464 3 9 0 -7.011346 -1.099625 -1.401406 4 8 0 -0.866043 0.263476 -1.274697 5 7 0 -2.120253 2.042331 0.700320 6 7 0 1.542522 -1.025600 0.240072 7 7 0 -1.828650 2.733621 -0.426344 8 7 0 -3.467579 3.764084 0.718033 9 7 0 8.636025 0.981177 -1.648107 10 6 0 -1.556166 -0.220562 -0.145403 11 6 0 -0.890705 -1.571311 0.260468 12 6 0 -1.423953 0.804105 1.004479 13 6 0 -3.034905 -0.459612 -0.480260 14 6 0 -0.808305 -2.532567 -0.929243 15 6 0 0.475830 -1.395617 0.874110 16 6 0 -3.959172 -0.888787 0.467922 17 6 0 -3.520970 -0.258249 -1.770970 18 6 0 2.648810 -0.981806 1.064799 19 6 0 -5.295037 -1.111713 0.193895 20 6 0 -4.854975 -0.468486 -2.098797 21 6 0 -3.099361 2.671313 1.364255 22 6 0 2.405622 -1.334676 2.360993 23 6 0 -5.718577 -0.891582 -1.105067 24 6 0 3.945435 -0.568351 0.497401 25 6 0 -2.664426 3.753304 -0.371676 26 6 0 5.125022 -0.624097 1.248519 27 6 0 4.006324 -0.107631 -0.821897 28 6 0 6.332201 -0.226216 0.702664 29 6 0 5.208907 0.291880 -1.378918 30 6 0 6.379043 0.234999 -0.616891 31 6 0 7.627753 0.647656 -1.187540 32 1 0 -1.534390 -2.011846 1.025336 33 1 0 -0.367349 1.031239 1.152852 34 1 0 -1.840860 0.414387 1.931292 35 1 0 -0.152134 -2.126626 -1.698671 36 1 0 -1.796704 -2.698744 -1.361665 37 1 0 -0.410331 -3.496121 -0.604021 38 1 0 -1.061905 1.216685 -1.354018 39 1 0 -2.822827 0.065033 -2.532463 40 1 0 -5.975418 -1.444153 0.967252 41 1 0 -5.224032 -0.310150 -3.104696 42 1 0 -3.501613 2.306768 2.298573 43 1 0 3.091892 -1.375278 3.193038 44 1 0 -2.689576 4.510779 -1.142100 45 1 0 5.107743 -0.987365 2.269363 46 1 0 3.094584 -0.066002 -1.404017 47 1 0 7.240182 -0.273840 1.292378 48 1 0 5.246031 0.649024 -2.401563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621156 4.258392 6.295939 0.000000 5 N 5.098860 3.609362 6.181580 2.939058 0.000000 6 N 2.557018 5.304003 8.710258 3.123688 4.799995 7 N 5.965164 4.731230 6.519575 2.783511 1.353620 8 N 7.173641 4.977762 6.380124 4.795125 2.186329 9 N 9.344851 12.814160 15.787046 9.536447 11.060682 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392443 3.842351 12 C 3.690273 2.947928 6.374279 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913773 14 C 3.907560 4.078746 6.383884 2.817894 5.030544 15 C 1.746420 4.122555 7.830925 3.028297 4.311535 16 C 5.224232 1.354168 3.585332 3.732543 3.468008 17 C 6.263108 3.610770 3.609324 2.750840 3.655400 18 C 2.534896 6.231378 9.970690 4.402063 5.658817 19 C 6.523383 2.334337 2.343256 4.864555 4.503744 20 C 7.400925 4.104795 2.352579 4.138416 4.649512 21 C 5.974337 3.823182 6.096924 4.213011 1.339807 22 C 1.715954 5.987189 10.143479 5.145495 5.886047 23 C 7.484978 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611439 11.132780 5.194477 6.606770 25 C 7.101068 5.371561 6.595982 4.028465 2.091107 26 C 4.702330 8.697066 12.431399 6.561042 7.739792 27 C 4.972723 8.035793 11.077406 4.907413 6.668915 28 C 6.075434 9.970151 13.536624 7.480940 8.751587 29 C 6.288948 9.396960 12.299243 6.075911 7.816898 30 C 6.760021 10.287456 13.479585 7.274943 8.788602 31 C 8.189622 11.681905 14.744557 8.502927 10.026603 32 H 2.768342 2.316961 6.059560 3.303623 4.109162 33 H 3.302345 3.874601 7.430176 2.594446 2.073587 34 H 3.426755 2.292638 6.335063 3.354312 2.059989 35 H 4.375185 4.935872 6.942038 2.530219 5.197004 36 H 4.777778 3.898600 5.454470 3.106194 5.180179 37 H 3.805474 4.584561 7.067702 3.846043 5.941345 38 H 5.231097 4.596654 6.384622 0.976351 2.453996 39 H 6.480292 4.487371 4.492150 2.334600 3.854114 40 H 6.918751 2.572204 2.608139 5.835071 5.204721 41 H 8.358692 5.187642 2.592095 4.761304 5.444791 42 H 5.873654 3.460027 6.132828 4.887692 2.128966 43 H 2.451548 6.799479 11.102267 6.189623 6.712686 44 H 8.037853 6.371216 7.086718 4.624115 3.132391 45 H 4.431610 8.669619 12.663311 7.057696 7.992801 46 H 4.903114 7.418940 10.158652 3.976411 6.005649 47 H 6.773650 10.826311 14.527369 8.519945 9.660897 48 H 7.111388 9.874357 12.421810 6.227031 8.113268 6 7 8 9 10 6 N 0.000000 7 N 5.093196 0.000000 8 N 6.947707 2.248898 0.000000 9 N 7.609873 10.680505 12.642801 0.000000 10 C 3.224678 2.979995 4.502935 10.372226 0.000000 11 C 2.493755 4.459136 5.942734 10.045718 1.559517 12 C 3.568209 2.435994 3.608314 10.405322 1.545850 13 C 4.668196 3.413897 4.411658 11.817375 1.534907 14 C 3.027315 5.387647 7.030865 10.102403 2.553246 15 C 1.294894 4.904326 6.495949 8.865637 2.559135 16 C 5.508110 4.296589 4.685448 12.907879 2.568488 17 C 5.502005 3.690969 4.730450 12.220630 2.550360 18 C 1.380567 6.006293 7.749447 6.860023 4.441386 19 C 6.838257 5.214128 5.233328 14.207310 3.858552 20 C 6.834373 4.712667 5.270109 13.576146 3.841790 21 C 6.039705 2.196551 1.321868 12.233159 3.608803 22 C 2.310579 6.499949 7.949286 7.762344 4.818613 23 C 7.385860 5.360438 5.483239 14.486433 4.323990 24 C 2.459530 6.715384 8.589031 5.385710 5.549935 25 C 6.396137 1.319570 1.353749 11.705305 4.131713 26 C 3.743324 7.901455 9.662833 4.826437 6.836969 27 C 2.835624 6.502007 8.556914 4.827242 5.604614 28 C 4.877912 8.754129 10.581040 3.505928 7.933825 29 C 4.218917 7.509774 9.577829 3.506099 6.895678 30 C 5.071038 8.581704 10.544782 2.591169 7.962248 31 C 6.470541 9.713610 11.681170 1.157571 9.283546 32 H 3.325163 4.971259 6.098608 10.933565 2.140047 33 H 2.951502 2.743604 4.155590 9.429137 2.160037 34 H 4.047353 3.307180 3.916463 11.085959 2.190176 35 H 2.800508 5.296369 7.178656 9.321627 2.831436 36 H 4.063915 5.512389 6.991789 11.066423 2.771017 37 H 3.260307 6.391626 7.987814 10.147555 3.500365 38 H 3.788404 1.936381 4.070615 9.705246 1.941835 39 H 5.285140 3.541961 4.966328 11.529384 2.717360 40 H 7.564616 6.049099 5.785940 15.040499 4.718577 41 H 7.581926 5.288358 5.856430 13.996084 4.713669 42 H 6.386345 3.225862 2.150125 12.831825 4.018106 43 H 3.353033 7.361706 8.692834 7.728324 5.838066 44 H 7.104403 2.100426 2.150102 11.873642 4.966247 45 H 4.102472 8.320223 9.925675 5.627656 7.129289 46 H 2.456166 5.747344 7.888893 5.644797 4.820527 47 H 5.842586 9.707860 11.458222 3.488538 8.913237 48 H 4.847533 7.635322 9.765371 3.488565 7.219164 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818645 4.482311 17 C 3.573396 3.637196 1.393821 3.638622 4.925897 18 C 3.677313 4.447529 5.913079 4.281671 2.220235 19 C 4.428747 4.394621 2.447022 4.838494 5.817748 20 C 4.743183 4.798096 2.435651 4.690823 6.173753 21 C 4.908805 2.534343 3.634430 6.131022 5.437109 22 C 3.915862 4.591313 6.199821 4.752885 2.436930 23 C 5.063108 5.076351 2.789100 5.180205 6.522413 24 C 4.944727 5.565168 7.049311 5.337743 3.586703 25 C 5.647762 3.482866 4.230568 6.577860 6.158294 26 C 6.169476 6.707339 8.342670 6.602218 4.727623 27 C 5.224439 5.801278 7.058293 5.391891 4.123074 28 C 7.360379 7.830107 9.444387 7.679140 5.974443 29 C 6.585160 7.066668 8.326630 6.662323 5.506887 30 C 7.541999 7.989961 9.440528 7.708110 6.303167 31 C 8.921024 9.314656 10.743303 9.019291 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829346 4.234781 3.124228 35 H 2.166123 4.184942 3.545960 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226267 2.421531 2.732426 3.781750 3.762088 39 H 3.769771 3.874666 2.128794 3.657340 4.961791 40 H 5.135175 5.076602 3.422168 5.610740 6.452103 41 H 5.629616 5.706793 3.420859 5.400961 7.035450 42 H 5.100020 2.872167 3.948745 6.410293 5.617544 43 H 4.949695 5.471048 7.202028 5.791723 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997886 45 H 6.352797 6.890017 8.610555 6.900605 4.854690 46 H 4.573729 5.193757 6.211190 4.641325 3.716936 47 H 8.298168 8.735679 10.428526 8.649600 6.869483 48 H 7.048108 7.490918 8.572886 6.996087 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828712 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770543 4.311580 6.817362 4.527915 4.993320 22 C 6.655309 7.304539 1.365202 8.002885 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911155 7.809537 1.474491 9.261408 9.175916 25 C 4.891861 4.334080 7.260524 5.559530 5.060135 26 C 9.121512 9.165388 2.508652 10.484638 10.527539 27 C 8.106970 7.588384 2.483274 9.410384 8.960095 28 C 10.315351 10.158979 3.777489 11.672001 11.535154 29 C 9.426477 8.755975 3.761400 10.713387 10.118207 30 C 10.455544 9.979250 4.268880 11.779437 11.353154 31 C 11.805001 11.200673 5.702460 13.114962 12.565614 32 H 2.729751 3.852392 4.308329 3.955249 4.813361 33 H 4.129990 4.489636 3.627303 5.458383 5.741183 34 H 2.885647 4.120916 4.780932 4.156785 5.109399 35 H 4.551913 3.852936 4.097886 5.573267 5.002624 36 H 3.361488 3.016063 5.347729 4.144486 3.856220 37 H 4.532276 4.639143 4.297102 5.493853 5.581737 38 H 4.018288 2.897634 4.945042 5.073153 4.216857 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083101 42 H 3.711093 4.810495 7.082698 4.396822 5.373126 43 H 7.574988 8.343804 2.209195 8.910943 9.590542 44 H 5.775756 4.881631 7.971026 6.339221 5.513375 45 H 9.244666 9.555656 2.738129 10.608527 10.890629 46 H 7.344155 6.628511 2.670668 8.604218 7.990006 47 H 11.246485 11.188687 4.651205 12.611122 12.563072 48 H 9.763942 8.836350 4.628265 10.997759 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064786 8.843784 0.000000 24 C 7.802309 2.535992 9.801302 0.000000 25 C 2.091251 7.685077 5.607198 7.944952 0.000000 26 C 8.860791 3.022857 11.099305 1.399540 9.080869 27 C 7.936785 3.768113 9.760557 1.398756 7.720649 28 C 9.888768 4.404176 12.203764 2.419884 9.895963 29 C 9.067195 4.948841 10.994794 2.420110 8.659410 30 C 9.985024 5.207663 12.159766 2.794542 9.706850 31 C 11.210612 6.617581 13.435051 4.228139 10.781449 32 H 4.949341 4.215001 4.827114 5.691299 6.038673 33 H 3.193497 3.840121 6.118094 4.646334 3.874324 34 H 2.645576 4.612643 5.095264 6.041774 4.138875 35 H 6.409984 4.863144 5.732626 4.903165 6.530399 36 H 6.161580 5.777405 4.325826 6.400537 6.584979 37 H 7.010152 4.625229 5.933983 5.362618 7.595334 38 H 3.695427 5.686342 5.117750 5.629170 3.157136 39 H 4.696123 7.296695 3.367186 7.442488 4.277550 40 H 5.036504 8.496842 2.160048 9.970513 6.306263 41 H 5.777098 9.441135 2.140363 9.854994 5.525634 42 H 1.080579 6.939699 5.170022 8.183462 3.150171 43 H 7.619119 1.079313 9.814889 2.940430 8.493807 44 H 3.135821 8.508939 6.193684 8.515216 1.080719 45 H 9.031151 2.725890 11.340421 2.160180 9.479221 46 H 7.315817 4.032307 8.856792 2.142823 6.987061 47 H 10.751058 5.063624 13.193134 3.402070 10.820731 48 H 9.376386 5.889391 11.147959 3.402579 8.736837 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143111 8.073156 7.520615 8.388543 33 H 5.737198 4.932107 6.831386 6.168561 7.019957 34 H 7.075885 6.483989 8.289682 7.789205 8.607684 35 H 6.228315 4.705087 7.171092 5.890007 7.028783 36 H 7.682937 6.378115 8.743795 7.617265 8.718049 37 H 6.505426 5.571012 7.606670 6.820942 7.747065 38 H 6.959867 5.265349 7.809270 6.338688 7.541536 39 H 8.828309 7.042240 9.714185 8.117320 9.400676 40 H 11.134244 10.228515 12.370564 11.558870 12.568285 41 H 11.231740 9.510607 12.167561 10.591836 11.879298 42 H 9.171228 8.481496 10.279437 9.667309 10.508069 43 H 2.911880 4.308460 4.245222 5.306972 5.283362 44 H 9.651423 8.140474 10.355420 8.957747 10.039820 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339439 3.261688 0.000000 34 H 9.971769 2.607927 1.776995 0.000000 35 H 8.275539 3.056799 4.260237 4.741854 0.000000 36 H 10.002455 2.497681 4.720024 4.531788 1.773557 37 H 9.062129 2.474144 4.856484 4.875069 1.772128 38 H 8.709860 4.038314 2.607910 3.470405 3.481982 39 H 10.552862 4.316413 4.532600 4.583820 3.554037 40 H 13.930724 4.477542 6.132899 4.634448 6.440774 41 H 13.029247 5.793651 6.596469 6.109990 5.567822 42 H 11.780001 4.913402 3.572570 2.544425 6.844849 43 H 6.622368 5.148460 4.681884 5.396940 5.917521 44 H 11.016944 6.969711 4.771450 5.191000 7.127660 45 H 4.579729 6.834844 5.941211 7.096639 6.686517 46 H 4.594104 5.578124 4.441452 5.976091 3.856705 47 H 2.673828 8.949027 7.719925 9.129469 8.186912 48 H 2.673286 8.049719 6.655073 8.309796 6.110522 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816387 0.000000 39 H 3.172091 4.713898 2.411614 0.000000 40 H 4.945655 6.135933 6.050700 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431112 7.187113 4.525691 5.368895 4.686313 43 H 6.811407 5.584013 6.681918 8.357019 9.336755 44 H 7.267920 8.342358 3.680391 4.659992 7.120909 45 H 7.986524 6.708154 7.486739 9.330541 11.168733 46 H 5.554982 4.968917 4.350193 6.025472 9.475609 47 H 9.725709 8.515267 8.840233 10.770719 13.271301 48 H 7.866960 7.239324 6.419473 8.091022 11.901732 41 42 43 44 45 41 H 0.000000 42 H 6.245822 0.000000 43 H 10.485731 7.604725 0.000000 44 H 5.789353 4.165970 9.320111 0.000000 45 H 11.665534 9.218089 2.251068 10.132415 0.000000 46 H 8.494192 7.927737 4.779867 7.380517 4.288990 47 H 13.217118 11.093157 4.694037 11.288018 2.451717 48 H 10.537392 10.067803 6.327534 8.914777 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626625 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721146242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3401 3185. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000699 -0.000003530 -0.000002463 2 9 0.000000487 -0.000002545 -0.000000480 3 9 -0.000000312 0.000001679 0.000000482 4 8 -0.000000368 0.000001660 0.000000707 5 7 0.000000280 -0.000001137 0.000003381 6 7 0.000000145 -0.000000258 -0.000001645 7 7 -0.000000344 0.000000543 0.000004425 8 7 0.000000065 -0.000000939 0.000006102 9 7 -0.000000457 0.000002524 -0.000000839 10 6 0.000000026 0.000000137 0.000000264 11 6 0.000000122 -0.000000401 -0.000001767 12 6 0.000000233 -0.000001401 0.000001621 13 6 -0.000000058 0.000000545 0.000000290 14 6 -0.000000149 0.000001200 -0.000003155 15 6 0.000000289 -0.000001253 -0.000001968 16 6 0.000000155 -0.000000832 0.000000087 17 6 -0.000000527 0.000002304 0.000000613 18 6 0.000000357 -0.000001396 -0.000001968 19 6 0.000000045 -0.000000469 -0.000000032 20 6 -0.000000554 0.000002701 0.000000794 21 6 0.000000301 -0.000002059 0.000004623 22 6 0.000000698 -0.000003215 -0.000002431 23 6 -0.000000251 0.000001321 0.000000385 24 6 0.000000113 -0.000000600 -0.000001717 25 6 -0.000000154 0.000000306 0.000006047 26 6 0.000000290 -0.000001567 -0.000002127 27 6 -0.000000228 0.000001183 -0.000001027 28 6 0.000000212 -0.000000789 -0.000001831 29 6 -0.000000407 0.000002017 -0.000000895 30 6 -0.000000175 0.000001025 -0.000001249 31 6 -0.000000300 0.000001852 -0.000001041 32 1 0.000000323 -0.000001478 -0.000002245 33 1 0.000000267 -0.000001634 0.000001640 34 1 0.000000502 -0.000002772 0.000001190 35 1 -0.000000373 0.000002315 -0.000002779 36 1 -0.000000285 0.000001787 -0.000003124 37 1 -0.000000049 0.000000793 -0.000004584 38 1 -0.000000410 0.000001817 0.000002095 39 1 -0.000000656 0.000003374 0.000000964 40 1 0.000000312 -0.000001554 -0.000000269 41 1 -0.000000812 0.000004077 0.000001106 42 1 0.000000494 -0.000003345 0.000004337 43 1 0.000000903 -0.000004328 -0.000002598 44 1 -0.000000446 0.000001444 0.000007072 45 1 0.000000643 -0.000002976 -0.000002601 46 1 -0.000000359 0.000001994 -0.000000798 47 1 0.000000361 -0.000001561 -0.000002193 48 1 -0.000000649 0.000003440 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007072 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000032 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.82D-11 DEPred=-1.13D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 3.72D-05 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 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.56544204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76569 0.23431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 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 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.299679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737088 2.564733 2 9 0 -3.544773 -1.107353 1.738465 3 9 0 -7.011349 -1.099623 -1.401401 4 8 0 -0.866044 0.263471 -1.274700 5 7 0 -2.120247 2.042330 0.700316 6 7 0 1.542520 -1.025601 0.240072 7 7 0 -1.828643 2.733618 -0.426349 8 7 0 -3.467564 3.764091 0.718031 9 7 0 8.636021 0.981191 -1.648103 10 6 0 -1.556167 -0.220565 -0.145405 11 6 0 -0.890707 -1.571315 0.260466 12 6 0 -1.423951 0.804103 1.004477 13 6 0 -3.034906 -0.459614 -0.480260 14 6 0 -0.808307 -2.532570 -0.929244 15 6 0 0.475829 -1.395622 0.874109 16 6 0 -3.959173 -0.888788 0.467924 17 6 0 -3.520972 -0.258250 -1.770969 18 6 0 2.648808 -0.981809 1.064799 19 6 0 -5.295038 -1.111713 0.193898 20 6 0 -4.854978 -0.468486 -2.098794 21 6 0 -3.099351 2.671318 1.364253 22 6 0 2.405621 -1.334684 2.360991 23 6 0 -5.718580 -0.891580 -1.105063 24 6 0 3.945433 -0.568351 0.497402 25 6 0 -2.664414 3.753305 -0.371680 26 6 0 5.125020 -0.624094 1.248520 27 6 0 4.006321 -0.107630 -0.821896 28 6 0 6.332197 -0.226210 0.702666 29 6 0 5.208904 0.291884 -1.378916 30 6 0 6.379039 0.235006 -0.616888 31 6 0 7.627749 0.647666 -1.187536 32 1 0 -1.534392 -2.011848 1.025335 33 1 0 -0.367347 1.031234 1.152849 34 1 0 -1.840860 0.414386 1.931289 35 1 0 -0.152135 -2.126631 -1.698672 36 1 0 -1.796706 -2.698747 -1.361666 37 1 0 -0.410334 -3.496125 -0.604022 38 1 0 -1.061904 1.216680 -1.354021 39 1 0 -2.822830 0.065032 -2.532462 40 1 0 -5.975419 -1.444152 0.967256 41 1 0 -5.224037 -0.310148 -3.104692 42 1 0 -3.501602 2.306776 2.298572 43 1 0 3.091892 -1.375289 3.193036 44 1 0 -2.689561 4.510780 -1.142105 45 1 0 5.107740 -0.987361 2.269364 46 1 0 3.094582 -0.066003 -1.404016 47 1 0 7.240179 -0.273832 1.292381 48 1 0 5.246027 0.649029 -2.401561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621158 4.258393 6.295939 0.000000 5 N 5.098864 3.609367 6.181582 2.939057 0.000000 6 N 2.557018 5.304001 8.710258 3.123687 4.799989 7 N 5.965167 4.731234 6.519578 2.783509 1.353620 8 N 7.173645 4.977771 6.380134 4.795125 2.186329 9 N 9.344851 12.814156 15.787046 9.536445 11.060669 10 C 3.868220 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842352 12 C 3.690277 2.947930 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913775 14 C 3.907558 4.078746 6.383886 2.817893 5.030544 15 C 1.746420 4.122554 7.830925 3.028298 4.311534 16 C 5.224231 1.354168 3.585332 3.732543 3.468012 17 C 6.263109 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231376 9.970690 4.402064 5.658813 19 C 6.523382 2.334337 2.343256 4.864555 4.503747 20 C 7.400925 4.104795 2.352578 4.138416 4.649512 21 C 5.974341 3.823191 6.096931 4.213011 1.339807 22 C 1.715954 5.987187 10.143479 5.145497 5.886047 23 C 7.484978 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611436 11.132779 5.194477 6.606762 25 C 7.101071 5.371568 6.595990 4.028464 2.091107 26 C 4.702330 8.697063 12.431398 6.561041 7.739783 27 C 4.972723 8.035790 11.077406 4.907412 6.668906 28 C 6.075434 9.970148 13.536624 7.480939 8.751577 29 C 6.288948 9.396957 12.299243 6.075909 7.816887 30 C 6.760021 10.287452 13.479584 7.274941 8.788591 31 C 8.189622 11.681902 14.744557 8.502925 10.026590 32 H 2.768342 2.316959 6.059559 3.303623 4.109164 33 H 3.302348 3.874602 7.430176 2.594447 2.073587 34 H 3.426760 2.292639 6.335062 3.354312 2.059989 35 H 4.375183 4.935872 6.942041 2.530218 5.197004 36 H 4.777776 3.898601 5.454473 3.106192 5.180180 37 H 3.805471 4.584560 7.067703 3.846042 5.941345 38 H 5.231099 4.596655 6.384622 0.976351 2.453994 39 H 6.480293 4.487371 4.492150 2.334599 3.854113 40 H 6.918749 2.572204 2.608139 5.835071 5.204725 41 H 8.358692 5.187642 2.592095 4.761303 5.444791 42 H 5.873658 3.460037 6.132836 4.887693 2.128966 43 H 2.451548 6.799477 11.102266 6.189625 6.712687 44 H 8.037856 6.371223 7.086727 4.624114 3.132391 45 H 4.431611 8.669616 12.663311 7.057696 7.992793 46 H 4.903114 7.418937 10.158652 3.976410 6.005641 47 H 6.773650 10.826308 14.527368 8.519944 9.660886 48 H 7.111388 9.874354 12.421811 6.227029 8.113257 6 7 8 9 10 6 N 0.000000 7 N 5.093190 0.000000 8 N 6.947700 2.248898 0.000000 9 N 7.609872 10.680490 12.642780 0.000000 10 C 3.224676 2.979995 4.502937 10.372223 0.000000 11 C 2.493755 4.459135 5.942736 10.045718 1.559517 12 C 3.568204 2.435994 3.608315 10.405314 1.545850 13 C 4.668196 3.413899 4.411664 11.817373 1.534907 14 C 3.027317 5.387646 7.030868 10.102405 2.553246 15 C 1.294894 4.904324 6.495948 8.865637 2.559135 16 C 5.508109 4.296592 4.685458 12.907877 2.568488 17 C 5.502006 3.690969 4.730454 12.220629 2.550360 18 C 1.380567 6.006288 7.749441 6.860023 4.441385 19 C 6.838256 5.214131 5.233339 14.207308 3.858552 20 C 6.834373 4.712668 5.270116 13.576146 3.841790 21 C 6.039699 2.196551 1.321868 12.233142 3.608805 22 C 2.310579 6.499949 7.949284 7.762345 4.818614 23 C 7.385860 5.360440 5.483249 14.486432 4.323990 24 C 2.459530 6.715376 8.589019 5.385710 5.549933 25 C 6.396130 1.319570 1.353749 11.705285 4.131714 26 C 3.743324 7.901446 9.662819 4.826437 6.836967 27 C 2.835623 6.501996 8.556901 4.827242 5.604611 28 C 4.877912 8.754117 10.581023 3.505928 7.933823 29 C 4.218917 7.509762 9.577813 3.506099 6.895676 30 C 5.071038 8.581691 10.544764 2.591169 7.962245 31 C 6.470540 9.713596 11.681150 1.157571 9.283543 32 H 3.325163 4.971259 6.098612 10.933565 2.140047 33 H 2.951496 2.743604 4.155589 9.429128 2.160037 34 H 4.047350 3.307180 3.916463 11.085952 2.190176 35 H 2.800509 5.296367 7.178658 9.321630 2.831436 36 H 4.063917 5.512388 6.991793 11.066426 2.771017 37 H 3.260311 6.391624 7.987816 10.147561 3.500365 38 H 3.788401 1.936379 4.070614 9.705240 1.941835 39 H 5.285140 3.541959 4.966329 11.529384 2.717360 40 H 7.564615 6.049103 5.785952 15.040497 4.718577 41 H 7.581927 5.288358 5.856435 13.996085 4.713669 42 H 6.386340 3.225862 2.150125 12.831809 4.018109 43 H 3.353033 7.361707 8.692832 7.728324 5.838067 44 H 7.104396 2.100426 2.150102 11.873619 4.966248 45 H 4.102473 8.320215 9.925662 5.627656 7.129288 46 H 2.456165 5.747334 7.888882 5.644797 4.820524 47 H 5.842587 9.707848 11.458204 3.488538 8.913235 48 H 4.847533 7.635308 9.765354 3.488565 7.219161 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075139 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818646 4.482310 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447526 5.913079 4.281672 2.220235 19 C 4.428747 4.394622 2.447022 4.838495 5.817748 20 C 4.743184 4.798095 2.435651 4.690825 6.173754 21 C 4.908807 2.534344 3.634435 6.131025 5.437109 22 C 3.915862 4.591313 6.199821 4.752885 2.436930 23 C 5.063109 5.076351 2.789100 5.180207 6.522413 24 C 4.944727 5.565163 7.049310 5.337745 3.586703 25 C 5.647763 3.482866 4.230572 6.577860 6.158292 26 C 6.169477 6.707333 8.342669 6.602220 4.727623 27 C 5.224439 5.801272 7.058292 5.391892 4.123073 28 C 7.360380 7.830100 9.444385 7.679143 5.974443 29 C 6.585160 7.066661 8.326628 6.662325 5.506887 30 C 7.541999 7.989953 9.440526 7.708112 6.303167 31 C 8.921024 9.314648 10.743301 9.019294 7.718508 32 H 1.092440 2.818193 2.632069 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150935 2.584235 34 H 2.763593 1.088427 2.829345 4.234781 3.124229 35 H 2.166123 4.184941 3.545961 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781749 3.762088 39 H 3.769772 3.874665 2.128794 3.657342 4.961792 40 H 5.135175 5.076603 3.422168 5.610741 6.452102 41 H 5.629617 5.706792 3.420859 5.400963 7.035451 42 H 5.100023 2.872167 3.948750 6.410297 5.617544 43 H 4.949695 5.471049 7.202028 5.791722 3.495944 44 H 6.495764 4.466434 5.026143 7.293367 6.997884 45 H 6.352797 6.890012 8.610554 6.900607 4.854690 46 H 4.573728 5.193752 6.211189 4.641326 3.716935 47 H 8.298169 8.735672 10.428525 8.649603 6.869483 48 H 7.048108 7.490911 8.572884 6.996089 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635535 6.828712 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770551 4.311583 6.817357 4.527924 4.993324 22 C 6.655308 7.304540 1.365202 8.002884 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911153 7.809537 1.474491 9.261407 9.175917 25 C 4.891867 4.334083 7.260518 5.559538 5.060140 26 C 9.121510 9.165388 2.508652 10.484636 10.527540 27 C 8.106968 7.588384 2.483274 9.410382 8.960096 28 C 10.315348 10.158978 3.777489 11.671999 11.535154 29 C 9.426475 8.755975 3.761400 10.713385 10.118207 30 C 10.455542 9.979250 4.268880 11.779436 11.353154 31 C 11.804999 11.200672 5.702460 13.114961 12.565614 32 H 2.729750 3.852392 4.308329 3.955248 4.813361 33 H 4.129990 4.489636 3.627298 5.458383 5.741183 34 H 2.885646 4.120914 4.780930 4.156784 5.109398 35 H 4.551915 3.852939 4.097886 5.573269 5.002627 36 H 3.361490 3.016064 5.347729 4.144488 3.856222 37 H 4.532276 4.639145 4.297104 5.493854 5.581738 38 H 4.018289 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631364 3.863881 2.145305 40 H 2.150119 3.863748 8.637162 1.082366 3.407048 41 H 3.833835 2.163779 8.934063 3.395327 1.083100 42 H 3.711101 4.810499 7.082693 4.396832 5.373130 43 H 7.574987 8.343805 2.209195 8.910942 9.590542 44 H 5.775763 4.881635 7.971019 6.339229 5.513381 45 H 9.244664 9.555656 2.738130 10.608525 10.890629 46 H 7.344153 6.628512 2.670667 8.604217 7.990007 47 H 11.246482 11.188687 4.651205 12.611120 12.563072 48 H 9.763940 8.836350 4.628265 10.997758 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064793 8.843783 0.000000 24 C 7.802299 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607204 7.944942 0.000000 26 C 8.860779 3.022856 11.099304 1.399540 9.080857 27 C 7.936774 3.768113 9.760556 1.398756 7.720637 28 C 9.888755 4.404176 12.203763 2.419884 9.895947 29 C 9.067182 4.948841 10.994794 2.420110 8.659394 30 C 9.985010 5.207663 12.159766 2.794542 9.706833 31 C 11.210596 6.617581 13.435050 4.228139 10.781430 32 H 4.949345 4.215000 4.827113 5.691299 6.038675 33 H 3.193496 3.840120 6.118094 4.646327 3.874323 34 H 2.645576 4.612644 5.095262 6.041771 4.138876 35 H 6.409985 4.863143 5.732629 4.903166 6.530398 36 H 6.161584 5.777404 4.325828 6.400538 6.584980 37 H 7.010155 4.625228 5.933984 5.362621 7.595334 38 H 3.695426 5.686343 5.117751 5.629167 3.157135 39 H 4.696124 7.296697 3.367186 7.442489 4.277550 40 H 5.036514 8.496841 2.160048 9.970511 6.306272 41 H 5.777101 9.441136 2.140363 9.854995 5.525638 42 H 1.080579 6.939698 5.170030 8.183453 3.150172 43 H 7.619118 1.079313 9.814889 2.940430 8.493806 44 H 3.135821 8.508937 6.193692 8.515204 1.080719 45 H 9.031141 2.725890 11.340420 2.160180 9.479210 46 H 7.315808 4.032307 8.856792 2.142823 6.987050 47 H 10.751044 5.063624 13.193133 3.402070 10.820716 48 H 9.376372 5.889392 11.147959 3.402579 8.736820 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143111 8.073156 7.520615 8.388543 33 H 5.737190 4.932100 6.831378 6.168553 7.019949 34 H 7.075881 6.483985 8.289677 7.789200 8.607679 35 H 6.228316 4.705088 7.171094 5.890008 7.028785 36 H 7.682939 6.378116 8.743797 7.617267 8.718051 37 H 6.505430 5.571015 7.606676 6.820947 7.747071 38 H 6.959863 5.265345 7.809265 6.338683 7.541531 39 H 8.828309 7.042241 9.714186 8.117320 9.400676 40 H 11.134242 10.228514 12.370562 11.558868 12.568283 41 H 11.231740 9.510609 12.167562 10.591837 11.879299 42 H 9.171217 8.481486 10.279424 9.667297 10.508055 43 H 2.911880 4.308460 4.245222 5.306972 5.283362 44 H 9.651409 8.140460 10.355403 8.957729 10.039801 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339430 3.261688 0.000000 34 H 9.971762 2.607928 1.776995 0.000000 35 H 8.275541 3.056800 4.260235 4.741854 0.000000 36 H 10.002458 2.497682 4.720023 4.531788 1.773557 37 H 9.062134 2.474144 4.856483 4.875070 1.772128 38 H 8.709854 4.038314 2.607911 3.470405 3.481981 39 H 10.552862 4.316413 4.532600 4.583818 3.554040 40 H 13.930722 4.477541 6.132899 4.634448 6.440775 41 H 13.029248 5.793651 6.596469 6.109987 5.567826 42 H 11.779986 4.913407 3.572568 2.544426 6.844851 43 H 6.622368 5.148460 4.681885 5.396942 5.917519 44 H 11.016924 6.969712 4.771450 5.191000 7.127659 45 H 4.579729 6.834845 5.941204 7.096635 6.686519 46 H 4.594104 5.578123 4.441446 5.976087 3.856705 47 H 2.673828 8.949028 7.719916 9.129463 8.186914 48 H 2.673286 8.049719 6.655065 8.309790 6.110523 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983788 4.816386 0.000000 39 H 3.172091 4.713900 2.411614 0.000000 40 H 4.945657 6.135933 6.050701 4.946158 0.000000 41 H 4.526603 6.290909 4.766488 2.496798 4.293169 42 H 6.431118 7.187117 4.525690 5.368896 4.686324 43 H 6.811406 5.584012 6.681920 8.357020 9.336753 44 H 7.267920 8.342357 3.680389 4.659992 7.120918 45 H 7.986526 6.708158 7.486737 9.330542 11.168731 46 H 5.554983 4.968920 4.350189 6.025473 9.475608 47 H 9.725712 8.515272 8.840228 10.770719 13.271299 48 H 7.866961 7.239328 6.419468 8.091023 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245826 0.000000 43 H 10.485732 7.604724 0.000000 44 H 5.789357 4.165970 9.320110 0.000000 45 H 11.665535 9.218078 2.251067 10.132403 0.000000 46 H 8.494193 7.927729 4.779867 7.380505 4.288990 47 H 13.217119 11.093143 4.694037 11.288001 2.451717 48 H 10.537393 10.067790 6.327534 8.914758 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720963269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1315 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2351 1734. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000708 -0.000003517 -0.000002450 2 9 0.000000497 -0.000002521 -0.000000502 3 9 -0.000000307 0.000001666 0.000000476 4 8 -0.000000331 0.000001712 0.000000720 5 7 0.000000324 -0.000001036 0.000003264 6 7 0.000000107 -0.000000414 -0.000001673 7 7 -0.000000235 0.000000625 0.000004564 8 7 -0.000000062 -0.000001027 0.000006063 9 7 -0.000000405 0.000002494 -0.000000870 10 6 -0.000000008 0.000000144 0.000000250 11 6 0.000000154 -0.000000435 -0.000001796 12 6 0.000000226 -0.000001405 0.000001630 13 6 -0.000000050 0.000000559 0.000000289 14 6 -0.000000163 0.000001215 -0.000003152 15 6 0.000000294 -0.000001169 -0.000001957 16 6 0.000000165 -0.000000837 0.000000116 17 6 -0.000000528 0.000002313 0.000000612 18 6 0.000000345 -0.000001403 -0.000001963 19 6 0.000000033 -0.000000472 -0.000000055 20 6 -0.000000557 0.000002688 0.000000802 21 6 0.000000248 -0.000002095 0.000004706 22 6 0.000000687 -0.000003151 -0.000002391 23 6 -0.000000250 0.000001317 0.000000392 24 6 0.000000120 -0.000000587 -0.000001694 25 6 -0.000000119 0.000000216 0.000006012 26 6 0.000000333 -0.000001573 -0.000002126 27 6 -0.000000210 0.000001233 -0.000001071 28 6 0.000000213 -0.000000790 -0.000001929 29 6 -0.000000340 0.000002026 -0.000000853 30 6 -0.000000107 0.000001026 -0.000001278 31 6 -0.000000487 0.000001829 -0.000000951 32 1 0.000000327 -0.000001493 -0.000002234 33 1 0.000000266 -0.000001637 0.000001634 34 1 0.000000496 -0.000002766 0.000001195 35 1 -0.000000382 0.000002310 -0.000002770 36 1 -0.000000287 0.000001784 -0.000003121 37 1 -0.000000046 0.000000793 -0.000004585 38 1 -0.000000406 0.000001817 0.000002079 39 1 -0.000000669 0.000003374 0.000000970 40 1 0.000000316 -0.000001557 -0.000000266 41 1 -0.000000805 0.000004074 0.000001101 42 1 0.000000491 -0.000003341 0.000004301 43 1 0.000000900 -0.000004318 -0.000002586 44 1 -0.000000462 0.000001458 0.000007066 45 1 0.000000644 -0.000002989 -0.000002593 46 1 -0.000000367 0.000002014 -0.000000799 47 1 0.000000351 -0.000001590 -0.000002189 48 1 -0.000000662 0.000003439 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007066 RMS 0.000001920 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 0.000000060 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 2.50D-11 DEPred=-1.30D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.14474941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11238 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12055 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13182 0.00000 0.00000 0.00000 0.00000 3.13182 D5 -2.81663 -0.00000 0.00000 -0.00001 -0.00001 -2.81664 D6 -0.73525 0.00000 0.00000 -0.00001 -0.00001 -0.73526 D7 1.38508 0.00000 0.00000 -0.00001 -0.00001 1.38507 D8 3.11693 -0.00000 0.00000 -0.00001 -0.00001 3.11691 D9 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97696 -0.00000 0.00000 -0.00001 -0.00001 -0.97697 D11 1.11344 -0.00000 0.00000 -0.00001 -0.00001 1.11343 D12 -3.11121 0.00000 0.00000 -0.00001 -0.00001 -3.11122 D13 2.13490 -0.00000 0.00000 -0.00003 -0.00003 2.13487 D14 -2.05788 -0.00000 0.00000 -0.00003 -0.00003 -2.05791 D15 0.00066 -0.00000 0.00000 -0.00003 -0.00003 0.00063 D16 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D17 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D18 -3.11823 0.00000 0.00000 0.00002 0.00002 -3.11821 D19 0.02878 0.00000 0.00000 0.00002 0.00002 0.02879 D20 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D23 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D27 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91608 -0.00000 0.00000 -0.00002 -0.00002 -0.91610 D31 1.25362 -0.00000 0.00000 -0.00002 -0.00002 1.25360 D32 -2.98164 -0.00000 0.00000 -0.00002 -0.00002 -2.98166 D33 -2.98549 -0.00000 0.00000 -0.00002 -0.00002 -2.98551 D34 -0.81579 -0.00000 0.00000 -0.00002 -0.00002 -0.81581 D35 1.23214 -0.00000 0.00000 -0.00002 -0.00002 1.23212 D36 1.17730 -0.00000 0.00000 -0.00002 -0.00002 1.17729 D37 -2.93618 -0.00000 0.00000 -0.00002 -0.00002 -2.93620 D38 -0.88825 -0.00000 0.00000 -0.00002 -0.00002 -0.88827 D39 1.16604 0.00000 0.00000 0.00001 0.00001 1.16605 D40 -0.92014 -0.00000 0.00000 0.00001 0.00001 -0.92013 D41 -3.02202 -0.00000 0.00000 0.00001 0.00001 -3.02202 D42 -3.06685 0.00000 0.00000 0.00001 0.00001 -3.06684 D43 1.13016 0.00000 0.00000 0.00001 0.00001 1.13017 D44 -0.97173 0.00000 0.00000 0.00001 0.00001 -0.97172 D45 -0.95595 0.00000 0.00000 0.00001 0.00001 -0.95595 D46 -3.04213 -0.00000 0.00000 0.00001 0.00001 -3.04212 D47 1.13917 -0.00000 0.00000 0.00001 0.00001 1.13918 D48 -3.09707 -0.00000 0.00000 0.00001 0.00001 -3.09707 D49 0.04884 -0.00000 0.00000 0.00001 0.00001 0.04884 D50 1.12767 -0.00000 0.00000 0.00001 0.00001 1.12767 D51 -2.00961 -0.00000 0.00000 0.00001 0.00001 -2.00960 D52 -0.99022 -0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15569 0.00000 0.00000 0.00001 0.00001 2.15569 D54 1.12582 0.00000 0.00000 -0.00001 -0.00001 1.12581 D55 -0.97758 0.00000 0.00000 -0.00001 -0.00001 -0.97758 D56 -3.06613 0.00000 0.00000 -0.00001 -0.00001 -3.06614 D57 -1.07461 -0.00000 0.00000 -0.00001 -0.00001 -1.07461 D58 3.10518 -0.00000 0.00000 -0.00001 -0.00001 3.10518 D59 1.01663 -0.00000 0.00000 -0.00001 -0.00001 1.01662 D60 -3.11870 -0.00000 0.00000 -0.00001 -0.00001 -3.11871 D61 1.06109 -0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02747 -0.00000 0.00000 -0.00001 -0.00001 -1.02747 D63 1.94312 -0.00000 0.00000 -0.00003 -0.00003 1.94309 D64 -1.22959 -0.00000 0.00000 -0.00003 -0.00003 -1.22962 D65 -2.15643 -0.00000 0.00000 -0.00003 -0.00003 -2.15646 D66 0.95405 -0.00000 0.00000 -0.00003 -0.00003 0.95402 D67 -0.09503 -0.00000 0.00000 -0.00003 -0.00003 -0.09506 D68 3.01545 -0.00000 0.00000 -0.00003 -0.00003 3.01542 D69 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D71 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D77 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D87 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03539 0.00000 0.00000 0.00000 0.00000 -3.03538 D90 0.10681 0.00000 0.00000 -0.00000 -0.00000 0.10681 D91 0.11101 0.00000 0.00000 -0.00000 -0.00000 0.11101 D92 -3.02998 -0.00000 0.00000 -0.00000 -0.00000 -3.02998 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13612 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 -0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 0.00000 0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000052 0.000004 NO Predicted change in Energy=-2.829680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750014 -1.737012 2.564753 2 9 0 -3.544787 -1.107357 1.738451 3 9 0 -7.011320 -1.099653 -1.401462 4 8 0 -0.866033 0.263520 -1.274665 5 7 0 -2.120295 2.042335 0.700356 6 7 0 1.542534 -1.025587 0.240075 7 7 0 -1.828690 2.733644 -0.426296 8 7 0 -3.467670 3.764050 0.718060 9 7 0 8.636057 0.981072 -1.648154 10 6 0 -1.556166 -0.220539 -0.145385 11 6 0 -0.890696 -1.571285 0.260478 12 6 0 -1.423977 0.804119 1.004509 13 6 0 -3.034897 -0.459601 -0.480263 14 6 0 -0.808291 -2.532535 -0.929236 15 6 0 0.475839 -1.395584 0.874120 16 6 0 -3.959172 -0.888791 0.467906 17 6 0 -3.520949 -0.258236 -1.770977 18 6 0 2.648822 -0.981782 1.064802 19 6 0 -5.295031 -1.111731 0.193861 20 6 0 -4.854948 -0.468486 -2.098822 21 6 0 -3.099435 2.671282 1.364278 22 6 0 2.405630 -1.334621 2.361003 23 6 0 -5.718558 -0.891596 -1.105105 24 6 0 3.945451 -0.568351 0.497394 25 6 0 -2.664496 3.753303 -0.371633 26 6 0 5.125036 -0.624086 1.248515 27 6 0 4.006345 -0.107669 -0.821917 28 6 0 6.332218 -0.226231 0.702650 29 6 0 5.208932 0.291816 -1.378947 30 6 0 6.379067 0.234946 -0.616918 31 6 0 7.627781 0.647574 -1.187577 32 1 0 -1.534377 -2.011827 1.025346 33 1 0 -0.367378 1.031268 1.152891 34 1 0 -1.840885 0.414386 1.931315 35 1 0 -0.152127 -2.126585 -1.698666 36 1 0 -1.796690 -2.698722 -1.361654 37 1 0 -0.410305 -3.496086 -0.604020 38 1 0 -1.061910 1.216726 -1.353982 39 1 0 -2.822801 0.065059 -2.532460 40 1 0 -5.975418 -1.444183 0.967208 41 1 0 -5.223994 -0.310147 -3.104724 42 1 0 -3.501695 2.306716 2.298585 43 1 0 3.091900 -1.375210 3.193050 44 1 0 -2.689652 4.510786 -1.142050 45 1 0 5.107752 -0.987324 2.269369 46 1 0 3.094606 -0.066048 -1.404039 47 1 0 7.240199 -0.273847 1.292366 48 1 0 5.246060 0.648932 -2.401603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418660 0.000000 3 F 8.739302 4.677175 0.000000 4 O 4.621133 4.258391 6.295941 0.000000 5 N 5.098835 3.609346 6.181574 2.939058 0.000000 6 N 2.557018 5.304022 8.710255 3.123688 4.800034 7 N 5.965136 4.731216 6.519568 2.783514 1.353619 8 N 7.173619 4.977726 6.380081 4.795121 2.186329 9 N 9.344851 12.814195 15.787042 9.536462 11.060782 10 C 3.868205 2.879218 5.666505 1.409209 2.480749 11 C 2.833562 3.073082 6.359758 2.392443 3.842351 12 C 3.690249 2.947922 6.374280 2.407942 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913767 14 C 3.907573 4.078737 6.383864 2.817903 5.030543 15 C 1.746421 4.122569 7.830926 3.028287 4.311542 16 C 5.224239 1.354168 3.585332 3.732543 3.467997 17 C 6.263103 3.610770 3.609324 2.750842 3.655399 18 C 2.534896 6.231401 9.970692 4.402055 5.658850 19 C 6.523394 2.334337 2.343256 4.864556 4.503733 20 C 7.400924 4.104795 2.352578 4.138418 4.649509 21 C 5.974316 3.823148 6.096894 4.213007 1.339807 22 C 1.715954 5.987210 10.143486 5.145475 5.886050 23 C 7.484985 3.585755 1.342516 4.990996 4.981479 24 C 3.981276 7.611466 11.132779 5.194476 6.606826 25 C 7.101042 5.371535 6.595954 4.028464 2.091107 26 C 4.702330 8.697093 12.431399 6.561036 7.739839 27 C 4.972724 8.035823 11.077402 4.907426 6.668999 28 C 6.075434 9.970181 13.536624 7.480940 8.751650 29 C 6.288948 9.396992 12.299238 6.075927 7.816994 30 C 6.760021 10.287488 13.479582 7.274952 8.788687 31 C 8.189622 11.681939 14.744553 8.502939 10.026697 32 H 2.768346 2.316966 6.059567 3.303625 4.109154 33 H 3.302316 3.874600 7.430176 2.594441 2.073587 34 H 3.426735 2.292636 6.335071 3.354312 2.059988 35 H 4.375199 4.935863 6.942006 2.530226 5.197008 36 H 4.777788 3.898581 5.454445 3.106214 5.180176 37 H 3.805497 4.584558 7.067688 3.846049 5.941344 38 H 5.231072 4.596649 6.384618 0.976351 2.453999 39 H 6.480281 4.487372 4.492149 2.334603 3.854119 40 H 6.918767 2.572204 2.608139 5.835071 5.204708 41 H 8.358689 5.187642 2.592095 4.761306 5.444791 42 H 5.873636 3.459986 6.132795 4.887686 2.128966 43 H 2.451548 6.799501 11.102276 6.189600 6.712683 44 H 8.037827 6.371191 7.086687 4.624115 3.132391 45 H 4.431610 8.669643 12.663314 7.057684 7.992828 46 H 4.903116 7.418970 10.158646 3.976433 6.005743 47 H 6.773649 10.826340 14.527369 8.519942 9.660954 48 H 7.111389 9.874390 12.421803 6.227055 8.113378 6 7 8 9 10 6 N 0.000000 7 N 5.093233 0.000000 8 N 6.947751 2.248898 0.000000 9 N 7.609872 10.680608 12.642949 0.000000 10 C 3.224690 2.979996 4.502925 10.372251 0.000000 11 C 2.493754 4.459138 5.942725 10.045717 1.559517 12 C 3.568245 2.435994 3.608314 10.405394 1.545851 13 C 4.668201 3.413893 4.411632 11.817389 1.534907 14 C 3.027302 5.387653 7.030851 10.102375 2.553247 15 C 1.294893 4.904331 6.495956 8.865637 2.559134 16 C 5.508120 4.296578 4.685412 12.907900 2.568487 17 C 5.502001 3.690969 4.730426 12.220629 2.550361 18 C 1.380567 6.006320 7.749492 6.860023 4.441393 19 C 6.838264 5.214117 5.233285 14.207324 3.858551 20 C 6.834367 4.712665 5.270078 13.576138 3.841790 21 C 6.039748 2.196551 1.321868 12.233288 3.608793 22 C 2.310578 6.499945 7.949299 7.762344 4.818609 23 C 7.385859 5.360431 5.483199 14.486433 4.323989 24 C 2.459530 6.715436 8.589107 5.385710 5.549948 25 C 6.396177 1.319570 1.353749 11.705438 4.131707 26 C 3.743324 7.901497 9.662904 4.826436 6.836978 27 C 2.835624 6.502092 8.557023 4.827241 5.604638 28 C 4.877912 8.754188 10.581134 3.505928 7.933840 29 C 4.218917 7.509873 9.577958 3.506099 6.895705 30 C 5.071038 8.581789 10.544902 2.591169 7.962269 31 C 6.470540 9.713706 11.681306 1.157571 9.283570 32 H 3.325162 4.971255 6.098590 10.933562 2.140046 33 H 2.951551 2.743601 4.155597 9.429222 2.160036 34 H 4.047387 3.307180 3.916461 11.086029 2.190178 35 H 2.800498 5.296378 7.178647 9.321602 2.831435 36 H 4.063906 5.512397 6.991767 11.066399 2.771020 37 H 3.260282 6.391631 7.987801 10.147503 3.500365 38 H 3.788418 1.936386 4.070614 9.705289 1.941835 39 H 5.285130 3.541967 4.966314 11.529376 2.717362 40 H 7.564625 6.049086 5.785893 15.040518 4.718576 41 H 7.581915 5.288359 5.856402 13.996066 4.713669 42 H 6.386388 3.225862 2.150125 12.831956 4.018095 43 H 3.353033 7.361695 8.692843 7.728324 5.838059 44 H 7.104441 2.100426 2.150101 11.873782 4.966242 45 H 4.102472 8.320243 9.925723 5.627655 7.129292 46 H 2.456167 5.747443 7.889007 5.644797 4.820556 47 H 5.842586 9.707912 11.458311 3.488538 8.913249 48 H 4.847533 7.635441 9.765519 3.488565 7.219195 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905343 3.075128 0.000000 15 C 1.508258 2.909467 3.877588 2.488722 0.000000 16 C 3.150297 3.095335 1.391945 3.818632 4.482318 17 C 3.573394 3.637199 1.393821 3.638610 4.925892 18 C 3.677313 4.447558 5.913084 4.281664 2.220235 19 C 4.428747 4.394620 2.447022 4.838478 5.817754 20 C 4.743180 4.798098 2.435651 4.690806 6.173749 21 C 4.908796 2.534343 3.634408 6.131009 5.437117 22 C 3.915862 4.591315 6.199822 4.752889 2.436931 23 C 5.063106 5.076352 2.789100 5.180186 6.522414 24 C 4.944726 5.565213 7.049319 5.337729 3.586703 25 C 5.647758 3.482865 4.230551 6.577856 6.158299 26 C 6.169476 6.707375 8.342676 6.602208 4.727622 27 C 5.224438 5.801343 7.058305 5.391865 4.123074 28 C 7.360379 7.830154 9.444395 7.679125 5.974443 29 C 6.585160 7.066740 8.326644 6.662295 5.506887 30 C 7.541998 7.990023 9.440540 7.708087 6.303167 31 C 8.921023 9.314724 10.743316 9.019265 7.718508 32 H 1.092440 2.818186 2.632076 2.149123 2.107984 33 H 2.800633 1.090878 3.464901 4.150946 2.584249 34 H 2.763593 1.088427 2.829351 4.234779 3.124238 35 H 2.166123 4.184948 3.545943 1.089664 2.747350 36 H 2.173305 4.243529 2.706228 1.091575 3.444015 37 H 2.164022 4.701772 4.015476 1.092057 2.717031 38 H 3.226268 2.421532 2.732423 3.781758 3.762084 39 H 3.769769 3.874670 2.128794 3.657331 4.961783 40 H 5.135175 5.076600 3.422168 5.610723 6.452112 41 H 5.629612 5.706796 3.420859 5.400944 7.035444 42 H 5.100008 2.872166 3.948722 6.410273 5.617553 43 H 4.949696 5.471044 7.202028 5.791729 3.495944 44 H 6.495761 4.466434 5.026122 7.293365 6.997891 45 H 6.352797 6.890038 8.610558 6.900602 4.854690 46 H 4.573728 5.193832 6.211204 4.641293 3.716936 47 H 8.298167 8.735721 10.428534 8.649588 6.869482 48 H 7.048107 7.491000 8.572902 6.996053 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635549 6.828706 0.000000 19 C 1.381782 2.781440 7.992510 0.000000 20 C 2.750847 1.389691 8.159567 2.421535 0.000000 21 C 3.770511 4.311563 6.817406 4.527881 4.993298 22 C 6.655320 7.304533 1.365201 8.002897 8.564824 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911170 7.809533 1.474491 9.261419 9.175910 25 C 4.891835 4.334065 7.260560 5.559501 5.060115 26 C 9.121527 9.165382 2.508652 10.484650 10.527533 27 C 8.106988 7.588381 2.483274 9.410395 8.960088 28 C 10.315368 10.158974 3.777489 11.672014 11.535147 29 C 9.426497 8.755973 3.761400 10.713399 10.118200 30 C 10.455563 9.979248 4.268880 11.779450 11.353146 31 C 11.805021 11.200671 5.702460 13.114976 12.565607 32 H 2.729758 3.852398 4.308330 3.955256 4.813368 33 H 4.129990 4.489636 3.627340 5.458383 5.741182 34 H 2.885650 4.120923 4.780962 4.156790 5.109407 35 H 4.551896 3.852911 4.097883 5.573244 5.002593 36 H 3.361468 3.016055 5.347723 4.144461 3.856204 37 H 4.532270 4.639135 4.297086 5.493843 5.581724 38 H 4.018284 2.897632 4.945046 5.073149 4.216854 39 H 3.347142 1.082491 6.631351 3.863881 2.145305 40 H 2.150119 3.863748 8.637178 1.082366 3.407048 41 H 3.833835 2.163779 8.934051 3.395327 1.083100 42 H 3.711056 4.810476 7.082746 4.396782 5.373102 43 H 7.575000 8.343798 2.209195 8.910957 9.590539 44 H 5.775731 4.881615 7.971060 6.339191 5.513353 45 H 9.244679 9.555650 2.738129 10.608539 10.890623 46 H 7.344173 6.628510 2.670668 8.604228 7.989999 47 H 11.246502 11.188682 4.651204 12.611136 12.563065 48 H 9.763963 8.836350 4.628265 10.997771 10.167136 21 22 23 24 25 21 C 0.000000 22 C 6.880877 0.000000 23 C 5.064757 8.843789 0.000000 24 C 7.802380 2.535992 9.801303 0.000000 25 C 2.091251 7.685080 5.607171 7.945017 0.000000 26 C 8.860857 3.022856 11.099307 1.399540 9.080927 27 C 7.936884 3.768113 9.760557 1.398756 7.720750 28 C 9.888854 4.404175 12.203766 2.419884 9.896042 29 C 9.067310 4.948841 10.994794 2.420110 8.659529 30 C 9.985132 5.207663 12.159767 2.794542 9.706958 31 C 11.210733 6.617581 13.435052 4.228139 10.781572 32 H 4.949322 4.215002 4.827121 5.691298 6.038662 33 H 3.193504 3.840122 6.118094 4.646391 3.874326 34 H 2.645574 4.612651 5.095271 6.041820 4.138874 35 H 6.409975 4.863151 5.732596 4.903154 6.530398 36 H 6.161558 5.777408 4.325802 6.400525 6.584972 37 H 7.010139 4.625233 5.933970 5.362588 7.595329 38 H 3.695426 5.686327 5.117747 5.629188 3.157137 39 H 4.696115 7.296682 3.367186 7.442476 4.277544 40 H 5.036466 8.496860 2.160049 9.970529 6.306232 41 H 5.777080 9.441127 2.140363 9.854981 5.525617 42 H 1.080579 6.939720 5.169989 8.183537 3.150172 43 H 7.619130 1.079313 9.814896 2.940430 8.493804 44 H 3.135821 8.508940 6.193655 8.515280 1.080719 45 H 9.031197 2.725890 11.340424 2.160180 9.479255 46 H 7.315921 4.032308 8.856791 2.142824 6.987171 47 H 10.751139 5.063623 13.193137 3.402070 10.820805 48 H 9.376516 5.889392 11.147958 3.402579 8.736979 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433598 32 H 6.806131 6.143110 8.073154 7.520613 8.388541 33 H 5.737243 4.932190 6.831443 6.168649 7.020033 34 H 7.075924 6.484052 8.289730 7.789274 8.607746 35 H 6.228309 4.705061 7.171081 5.889978 7.028763 36 H 7.682929 6.378094 8.743782 7.617241 8.718030 37 H 6.505403 5.570964 7.606639 6.820890 7.747021 38 H 6.959877 5.265389 7.809289 6.338734 7.541571 39 H 8.828296 7.042231 9.714173 8.117312 9.400666 40 H 11.134261 10.228530 12.370583 11.558885 12.568302 41 H 11.231726 9.510592 12.167547 10.591819 11.879282 42 H 9.171299 8.481594 10.279527 9.667424 10.508179 43 H 2.911880 4.308460 4.245222 5.306973 5.283362 44 H 9.651479 8.140576 10.355500 8.957871 10.039931 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339520 3.261684 0.000000 34 H 9.971836 2.607918 1.776995 0.000000 35 H 8.275515 3.056800 4.260252 4.741857 0.000000 36 H 10.002433 2.497679 4.720031 4.531781 1.773557 37 H 9.062080 2.474146 4.856492 4.875067 1.772128 38 H 8.709900 4.038314 2.607907 3.470408 3.481989 39 H 10.552853 4.316419 4.532601 4.583828 3.554014 40 H 13.930742 4.477549 6.132899 4.634452 6.440751 41 H 13.029229 5.793657 6.596469 6.109998 5.567790 42 H 11.780123 4.913378 3.572579 2.544423 6.844836 43 H 6.622368 5.148462 4.681879 5.396943 5.917530 44 H 11.017073 6.969701 4.771452 5.190999 7.127661 45 H 4.579729 6.834843 5.941236 7.096663 6.686520 46 H 4.594104 5.578123 4.441546 5.976159 3.856669 47 H 2.673828 8.949026 7.719975 9.129513 8.186904 48 H 2.673286 8.049717 6.655171 8.309873 6.110486 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983804 4.816392 0.000000 39 H 3.172093 4.713891 2.411615 0.000000 40 H 4.945628 6.135923 6.050696 4.946158 0.000000 41 H 4.526588 6.290893 4.766486 2.496797 4.293170 42 H 6.431080 7.187094 4.525690 5.368884 4.686268 43 H 6.811411 5.584021 6.681898 8.357004 9.336776 44 H 7.267916 8.342356 3.680392 4.659985 7.120876 45 H 7.986522 6.708144 7.486737 9.330527 11.168751 46 H 5.554957 4.968862 4.350246 6.025465 9.475622 47 H 9.725698 8.515240 8.840248 10.770706 13.271320 48 H 7.866931 7.239264 6.419532 8.091016 11.901747 41 42 43 44 45 41 H 0.000000 42 H 6.245802 0.000000 43 H 10.485724 7.604744 0.000000 44 H 5.789333 4.165970 9.320106 0.000000 45 H 11.665523 9.218141 2.251066 10.132448 0.000000 46 H 8.494176 7.927838 4.779868 7.380629 4.288990 47 H 13.217104 11.093244 4.694037 11.288092 2.451716 48 H 10.537374 10.067930 6.327534 8.914927 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745642 0.0626620 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715601652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3488 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1348 329. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000717 -0.000003399 -0.000002586 2 9 0.000000409 -0.000002568 -0.000000493 3 9 -0.000000398 0.000001668 0.000000491 4 8 -0.000000562 0.000001486 0.000000706 5 7 -0.000000178 -0.000001220 0.000003879 6 7 0.000000333 -0.000000037 -0.000001757 7 7 -0.000000175 0.000000408 0.000004159 8 7 0.000000234 -0.000001154 0.000006183 9 7 -0.000000523 0.000002544 -0.000000799 10 6 0.000000119 0.000000093 0.000000203 11 6 0.000000038 -0.000000286 -0.000001730 12 6 0.000000313 -0.000001402 0.000001519 13 6 -0.000000243 0.000000554 0.000000125 14 6 -0.000000104 0.000001146 -0.000003195 15 6 0.000000211 -0.000001488 -0.000001796 16 6 0.000000109 -0.000000807 -0.000000043 17 6 -0.000000337 0.000002300 0.000000891 18 6 0.000000069 -0.000001405 -0.000002051 19 6 0.000000244 -0.000000455 0.000000124 20 6 -0.000000559 0.000002712 0.000000772 21 6 0.000000495 -0.000002013 0.000004569 22 6 0.000000730 -0.000003376 -0.000002234 23 6 -0.000000239 0.000001321 0.000000349 24 6 0.000000214 -0.000000562 -0.000001769 25 6 -0.000000437 0.000000721 0.000006112 26 6 0.000000364 -0.000001609 -0.000002087 27 6 -0.000000268 0.000001198 -0.000001014 28 6 0.000000187 -0.000000829 -0.000001735 29 6 -0.000000405 0.000002043 -0.000000914 30 6 -0.000000250 0.000001041 -0.000001271 31 6 -0.000000101 0.000001866 -0.000001141 32 1 0.000000371 -0.000001468 -0.000002273 33 1 0.000000309 -0.000001591 0.000001709 34 1 0.000000529 -0.000002809 0.000001132 35 1 -0.000000372 0.000002329 -0.000002772 36 1 -0.000000249 0.000001795 -0.000003112 37 1 -0.000000047 0.000000795 -0.000004573 38 1 -0.000000369 0.000001809 0.000002153 39 1 -0.000000623 0.000003372 0.000000990 40 1 0.000000270 -0.000001555 -0.000000303 41 1 -0.000000841 0.000004077 0.000001086 42 1 0.000000570 -0.000003283 0.000004131 43 1 0.000000886 -0.000004323 -0.000002635 44 1 -0.000000401 0.000001455 0.000007011 45 1 0.000000625 -0.000002986 -0.000002639 46 1 -0.000000392 0.000001995 -0.000000782 47 1 0.000000371 -0.000001554 -0.000002223 48 1 -0.000000641 0.000003451 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007011 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000074 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.00D-11 DEPred=-2.83D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03905 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.24076378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429866D-03 Quartic linear search produced a step of -0.63172. Iteration 1 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91026 A14 1.92614 0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 -0.00000 0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 -0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 -0.00000 0.00000 2.11247 A50 2.12602 -0.00000 -0.00000 0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 -0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 -0.00000 0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 -0.00000 0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 -0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 -0.00000 0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 -0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 -0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 -0.00000 0.00000 2.07445 A66 1.99903 -0.00000 -0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 -0.00000 0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 0.00000 2.15850 A69 2.10864 0.00000 -0.00000 0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 -0.00000 0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 -0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 0.00000 0.00000 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0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 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 0.000034 0.000004 NO Predicted change in Energy=-2.431633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737060 2.564741 2 9 0 -3.544779 -1.107360 1.738459 3 9 0 -7.011338 -1.099639 -1.401424 4 8 0 -0.866042 0.263488 -1.274687 5 7 0 -2.120266 2.042333 0.700329 6 7 0 1.542525 -1.025592 0.240075 7 7 0 -1.828658 2.733628 -0.426331 8 7 0 -3.467600 3.764080 0.718038 9 7 0 8.636034 0.981142 -1.648124 10 6 0 -1.556168 -0.220555 -0.145397 11 6 0 -0.890703 -1.571303 0.260472 12 6 0 -1.423963 0.804109 1.004489 13 6 0 -3.034903 -0.459611 -0.480260 14 6 0 -0.808300 -2.532557 -0.929239 15 6 0 0.475832 -1.395606 0.874114 16 6 0 -3.959173 -0.888793 0.467917 17 6 0 -3.520965 -0.258245 -1.770971 18 6 0 2.648813 -0.981797 1.064801 19 6 0 -5.295035 -1.111725 0.193884 20 6 0 -4.854968 -0.468487 -2.098804 21 6 0 -3.099382 2.671309 1.364259 22 6 0 2.405624 -1.334660 2.360996 23 6 0 -5.718572 -0.891590 -1.105079 24 6 0 3.945439 -0.568349 0.497400 25 6 0 -2.664440 3.753307 -0.371666 26 6 0 5.125027 -0.624096 1.248517 27 6 0 4.006328 -0.107636 -0.821901 28 6 0 6.332206 -0.226224 0.702657 29 6 0 5.208913 0.291866 -1.378925 30 6 0 6.379049 0.234984 -0.616900 31 6 0 7.627761 0.647630 -1.187553 32 1 0 -1.534386 -2.011840 1.025340 33 1 0 -0.367361 1.031247 1.152868 34 1 0 -1.840875 0.414387 1.931298 35 1 0 -0.152130 -2.126614 -1.698667 36 1 0 -1.796699 -2.698737 -1.361661 37 1 0 -0.410323 -3.496110 -0.604019 38 1 0 -1.061906 1.216697 -1.354005 39 1 0 -2.822821 0.065044 -2.532460 40 1 0 -5.975418 -1.444171 0.967237 41 1 0 -5.224022 -0.310148 -3.104703 42 1 0 -3.501639 2.306758 2.298573 43 1 0 3.091896 -1.375261 3.193042 44 1 0 -2.689587 4.510785 -1.142087 45 1 0 5.107747 -0.987358 2.269362 46 1 0 3.094588 -0.066006 -1.404020 47 1 0 7.240188 -0.273849 1.292370 48 1 0 5.246037 0.649004 -2.401573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621150 4.258392 6.295939 0.000000 5 N 5.098856 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304008 8.710257 3.123688 4.800004 7 N 5.965157 4.731234 6.519580 2.783511 1.353619 8 N 7.173639 4.977765 6.380123 4.795123 2.186329 9 N 9.344851 12.814171 15.787045 9.536453 11.060712 10 C 3.868215 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392443 3.842352 12 C 3.690269 2.947929 6.374279 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420320 2.913773 14 C 3.907563 4.078740 6.383878 2.817896 5.030544 15 C 1.746420 4.122559 7.830926 3.028294 4.311537 16 C 5.224235 1.354168 3.585332 3.732543 3.468010 17 C 6.263108 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231385 9.970691 4.402062 5.658827 19 C 6.523387 2.334337 2.343256 4.864555 4.503746 20 C 7.400926 4.104795 2.352578 4.138416 4.649511 21 C 5.974336 3.823184 6.096921 4.213009 1.339807 22 C 1.715954 5.987196 10.143482 5.145491 5.886050 23 C 7.484982 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611447 11.132779 5.194477 6.606786 25 C 7.101062 5.371565 6.595985 4.028464 2.091107 26 C 4.702330 8.697075 12.431399 6.561042 7.739808 27 C 4.972723 8.035801 11.077404 4.907416 6.668936 28 C 6.075434 9.970161 13.536624 7.480941 8.751608 29 C 6.288948 9.396969 12.299241 6.075915 7.816924 30 C 6.760021 10.287466 13.479584 7.274946 8.788627 31 C 8.189623 11.681917 14.744555 8.502931 10.026631 32 H 2.768344 2.316959 6.059562 3.303623 4.109161 33 H 3.302337 3.874601 7.430176 2.594448 2.073587 34 H 3.426756 2.292638 6.335062 3.354312 2.059989 35 H 4.375187 4.935867 6.942029 2.530221 5.197005 36 H 4.777780 3.898591 5.454462 3.106198 5.180178 37 H 3.805479 4.584555 7.067696 3.846045 5.941345 38 H 5.231090 4.596655 6.384623 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334600 3.854112 40 H 6.918756 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761303 5.444790 42 H 5.873656 3.460027 6.132822 4.887690 2.128966 43 H 2.451548 6.799487 11.102271 6.189618 6.712689 44 H 8.037846 6.371220 7.086723 4.624114 3.132391 45 H 4.431610 8.669628 12.663313 7.057694 7.992813 46 H 4.903115 7.418947 10.158649 3.976416 6.005670 47 H 6.773650 10.826322 14.527370 8.519946 9.660917 48 H 7.111388 9.874366 12.421807 6.227038 8.113296 6 7 8 9 10 6 N 0.000000 7 N 5.093202 0.000000 8 N 6.947716 2.248898 0.000000 9 N 7.609872 10.680532 12.642841 0.000000 10 C 3.224681 2.979996 4.502934 10.372234 0.000000 11 C 2.493754 4.459136 5.942733 10.045717 1.559517 12 C 3.568219 2.435994 3.608315 10.405347 1.545851 13 C 4.668197 3.413900 4.411656 11.817380 1.534907 14 C 3.027312 5.387649 7.030864 10.102392 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559135 16 C 5.508112 4.296593 4.685449 12.907886 2.568488 17 C 5.502004 3.690970 4.730445 12.220630 2.550360 18 C 1.380567 6.006297 7.749458 6.860023 4.441388 19 C 6.838258 5.214132 5.233329 14.207314 3.858552 20 C 6.834371 4.712670 5.270105 13.576143 3.841790 21 C 6.039716 2.196551 1.321868 12.233197 3.608802 22 C 2.310579 6.499947 7.949291 7.762345 4.818613 23 C 7.385859 5.360442 5.483238 14.486433 4.323990 24 C 2.459529 6.715395 8.589050 5.385710 5.549939 25 C 6.396144 1.319570 1.353749 11.705339 4.131713 26 C 3.743324 7.901465 9.662853 4.826437 6.836973 27 C 2.835624 6.502025 8.556939 4.827242 5.604620 28 C 4.877912 8.754144 10.581066 3.505928 7.933831 29 C 4.218917 7.509796 9.577860 3.506099 6.895686 30 C 5.071038 8.581725 10.544813 2.591169 7.962255 31 C 6.470540 9.713635 11.681206 1.157571 9.283554 32 H 3.325163 4.971258 6.098606 10.933564 2.140047 33 H 2.951515 2.743604 4.155591 9.429167 2.160037 34 H 4.047366 3.307180 3.916463 11.085986 2.190176 35 H 2.800504 5.296371 7.178655 9.321617 2.831436 36 H 4.063913 5.512392 6.991786 11.066413 2.771018 37 H 3.260302 6.391627 7.987812 10.147538 3.500365 38 H 3.788405 1.936380 4.070613 9.705258 1.941835 39 H 5.285137 3.541960 4.966321 11.529382 2.717360 40 H 7.564618 6.049104 5.785943 15.040505 4.718577 41 H 7.581923 5.288360 5.856424 13.996078 4.713669 42 H 6.386357 3.225862 2.150125 12.831866 4.018104 43 H 3.353033 7.361703 8.692839 7.728324 5.838065 44 H 7.104408 2.100426 2.150102 11.873675 4.966247 45 H 4.102472 8.320229 9.925691 5.627656 7.129292 46 H 2.456166 5.747363 7.888916 5.644797 4.820533 47 H 5.842586 9.707874 11.458249 3.488538 8.913242 48 H 4.847533 7.635348 9.765405 3.488565 7.219172 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909462 3.877587 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818639 4.482312 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447539 5.913081 4.281668 2.220235 19 C 4.428746 4.394622 2.447022 4.838488 5.817750 20 C 4.743183 4.798095 2.435651 4.690820 6.173753 21 C 4.908805 2.534343 3.634428 6.131020 5.437113 22 C 3.915862 4.591317 6.199822 4.752885 2.436930 23 C 5.063108 5.076351 2.789100 5.180199 6.522414 24 C 4.944726 5.565183 7.049314 5.337738 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158294 26 C 6.169476 6.707353 8.342673 6.602213 4.727622 27 C 5.224439 5.801297 7.058296 5.391883 4.123073 28 C 7.360379 7.830125 9.444390 7.679133 5.974443 29 C 6.585160 7.066690 8.326633 6.662315 5.506887 30 C 7.541999 7.989982 9.440532 7.708101 6.303167 31 C 8.921023 9.314679 10.743307 9.019281 7.718508 32 H 1.092440 2.818190 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124235 35 H 2.166123 4.184944 3.545955 1.089664 2.747347 36 H 2.173305 4.243528 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781753 3.762085 39 H 3.769772 3.874665 2.128794 3.657341 4.961790 40 H 5.135174 5.076603 3.422168 5.610732 6.452105 41 H 5.629616 5.706792 3.420859 5.400958 7.035449 42 H 5.100020 2.872167 3.948741 6.410290 5.617549 43 H 4.949695 5.471051 7.202030 5.791723 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997885 45 H 6.352796 6.890028 8.610557 6.900601 4.854690 46 H 4.573728 5.193777 6.211193 4.641317 3.716936 47 H 8.298168 8.735696 10.428530 8.649594 6.869482 48 H 7.048107 7.490942 8.572890 6.996077 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770543 4.311575 6.817375 4.527914 4.993315 22 C 6.655313 7.304538 1.365201 8.002889 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809536 1.474491 9.261412 9.175914 25 C 4.891864 4.334079 7.260531 5.559534 5.060135 26 C 9.121517 9.165387 2.508652 10.484642 10.527538 27 C 8.106975 7.588383 2.483274 9.410386 8.960092 28 C 10.315357 10.158978 3.777489 11.672005 11.535152 29 C 9.426483 8.755974 3.761400 10.713390 10.118204 30 C 10.455550 9.979250 4.268880 11.779441 11.353151 31 C 11.805008 11.200673 5.702460 13.114967 12.565612 32 H 2.729751 3.852395 4.308330 3.955250 4.813364 33 H 4.129990 4.489636 3.627314 5.458383 5.741183 34 H 2.885645 4.120914 4.780946 4.156784 5.109397 35 H 4.551908 3.852931 4.097883 5.573260 5.002617 36 H 3.361480 3.016062 5.347727 4.144476 3.856217 37 H 4.532271 4.639143 4.297097 5.493847 5.581734 38 H 4.018289 2.897634 4.945042 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711089 4.810488 7.082715 4.396818 5.373118 43 H 7.574993 8.343804 2.209195 8.910949 9.590542 44 H 5.775760 4.881631 7.971031 6.339226 5.513377 45 H 9.244671 9.555656 2.738129 10.608532 10.890628 46 H 7.344158 6.628510 2.670668 8.604220 7.990003 47 H 11.246491 11.188687 4.651204 12.611127 12.563071 48 H 9.763947 8.836349 4.628264 10.997761 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064783 8.843786 0.000000 24 C 7.802329 2.535992 9.801302 0.000000 25 C 2.091251 7.685077 5.607200 7.944966 0.000000 26 C 8.860812 3.022857 11.099306 1.399540 9.080883 27 C 7.936810 3.768113 9.760556 1.398756 7.720670 28 C 9.888795 4.404176 12.203765 2.419884 9.895983 29 C 9.067225 4.948841 10.994793 2.420110 8.659436 30 C 9.985056 5.207663 12.159767 2.794542 9.706875 31 C 11.210648 6.617581 13.435051 4.228139 10.781479 32 H 4.949339 4.215001 4.827116 5.691298 6.038672 33 H 3.193498 3.840122 6.118094 4.646352 3.874324 34 H 2.645575 4.612652 5.095262 6.041793 4.138875 35 H 6.409983 4.863144 5.732618 4.903160 6.530399 36 H 6.161576 5.777405 4.325818 6.400532 6.584979 37 H 7.010151 4.625229 5.933978 5.362609 7.595333 38 H 3.695425 5.686337 5.117751 5.629173 3.157134 39 H 4.696117 7.296693 3.367186 7.442485 4.277546 40 H 5.036505 8.496848 2.160049 9.970518 6.306268 41 H 5.777092 9.441134 2.140363 9.854990 5.525633 42 H 1.080579 6.939711 5.170016 8.183486 3.150172 43 H 7.619127 1.079313 9.814892 2.940430 8.493806 44 H 3.135821 8.508937 6.193688 8.515227 1.080719 45 H 9.031169 2.725891 11.340423 2.160180 9.479230 46 H 7.315841 4.032307 8.856790 2.142823 6.987082 47 H 10.751086 5.063624 13.193136 3.402070 10.820751 48 H 9.376418 5.889391 11.147958 3.402579 8.736868 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143111 8.073155 7.520614 8.388542 33 H 5.737215 4.932132 6.831407 6.168589 7.019983 34 H 7.075904 6.484011 8.289704 7.789229 8.607708 35 H 6.228310 4.705079 7.171085 5.889997 7.028774 36 H 7.682933 6.378108 8.743788 7.617257 8.718042 37 H 6.505417 5.570999 7.606659 6.820928 7.747051 38 H 6.959869 5.265357 7.809275 6.338699 7.541545 39 H 8.828305 7.042237 9.714182 8.117317 9.400673 40 H 11.134250 10.228519 12.370571 11.558874 12.568290 41 H 11.231736 9.510602 12.167557 10.591830 11.879293 42 H 9.171253 8.481523 10.279468 9.667342 10.508103 43 H 2.911881 4.308460 4.245222 5.306972 5.283363 44 H 9.651434 8.140492 10.355438 8.957772 10.039844 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339467 3.261684 0.000000 34 H 9.971795 2.607925 1.776995 0.000000 35 H 8.275529 3.056800 4.260242 4.741856 0.000000 36 H 10.002446 2.497681 4.720026 4.531785 1.773557 37 H 9.062113 2.474144 4.856486 4.875069 1.772128 38 H 8.709871 4.038313 2.607911 3.470405 3.481985 39 H 10.552859 4.316416 4.532601 4.583818 3.554035 40 H 13.930730 4.477542 6.132899 4.634447 6.440766 41 H 13.029241 5.793654 6.596469 6.109987 5.567816 42 H 11.780039 4.913399 3.572571 2.544425 6.844847 43 H 6.622369 5.148461 4.681885 5.396949 5.917521 44 H 11.016974 6.969710 4.771450 5.191000 7.127660 45 H 4.579729 6.834843 5.941223 7.096655 6.686514 46 H 4.594104 5.578124 4.441478 5.976112 3.856696 47 H 2.673828 8.949027 7.719945 9.129491 8.186905 48 H 2.673286 8.049718 6.655103 8.309821 6.110511 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172095 4.713900 2.411614 0.000000 40 H 4.945644 6.135926 6.050702 4.946158 0.000000 41 H 4.526599 6.290905 4.766488 2.496798 4.293170 42 H 6.431105 7.187110 4.525689 5.368888 4.686310 43 H 6.811407 5.584013 6.681912 8.357016 9.336762 44 H 7.267921 8.342358 3.680390 4.659989 7.120915 45 H 7.986521 6.708148 7.486739 9.330538 11.168740 46 H 5.554976 4.968905 4.350203 6.025469 9.475611 47 H 9.725703 8.515256 8.840237 10.770716 13.271308 48 H 7.866951 7.239308 6.419487 8.091020 11.901736 41 42 43 44 45 41 H 0.000000 42 H 6.245814 0.000000 43 H 10.485730 7.604738 0.000000 44 H 5.789353 4.165970 9.320108 0.000000 45 H 11.665532 9.218111 2.251068 10.132422 0.000000 46 H 8.494186 7.927762 4.779867 7.380536 4.288990 47 H 13.217114 11.093188 4.694038 11.288035 2.451717 48 H 10.537386 10.067837 6.327534 8.914807 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716410196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000002 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1921. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1921. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000732 -0.000003513 -0.000002518 2 9 0.000000496 -0.000002547 -0.000000441 3 9 -0.000000322 0.000001679 0.000000499 4 8 -0.000000350 0.000001685 0.000000744 5 7 0.000000058 -0.000000994 0.000003645 6 7 0.000000219 -0.000000352 -0.000001752 7 7 -0.000000087 0.000000456 0.000004281 8 7 0.000000085 -0.000001211 0.000006344 9 7 -0.000000503 0.000002514 -0.000000819 10 6 -0.000000017 0.000000130 0.000000261 11 6 0.000000060 -0.000000373 -0.000001820 12 6 0.000000225 -0.000001484 0.000001611 13 6 -0.000000143 0.000000564 0.000000204 14 6 -0.000000163 0.000001210 -0.000003207 15 6 0.000000226 -0.000001215 -0.000001819 16 6 0.000000091 -0.000000797 -0.000000068 17 6 -0.000000428 0.000002277 0.000000762 18 6 0.000000221 -0.000001407 -0.000001986 19 6 0.000000165 -0.000000467 0.000000062 20 6 -0.000000560 0.000002700 0.000000786 21 6 0.000000259 -0.000002047 0.000004588 22 6 0.000000695 -0.000003223 -0.000002298 23 6 -0.000000296 0.000001313 0.000000359 24 6 0.000000198 -0.000000584 -0.000001721 25 6 -0.000000251 0.000000424 0.000005983 26 6 0.000000369 -0.000001585 -0.000002101 27 6 -0.000000226 0.000001228 -0.000001118 28 6 0.000000171 -0.000000818 -0.000001805 29 6 -0.000000394 0.000002022 -0.000000869 30 6 -0.000000197 0.000001043 -0.000001288 31 6 -0.000000250 0.000001860 -0.000001057 32 1 0.000000375 -0.000001497 -0.000002229 33 1 0.000000275 -0.000001613 0.000001621 34 1 0.000000538 -0.000002750 0.000001161 35 1 -0.000000392 0.000002311 -0.000002757 36 1 -0.000000253 0.000001785 -0.000003106 37 1 -0.000000045 0.000000791 -0.000004574 38 1 -0.000000386 0.000001800 0.000002076 39 1 -0.000000667 0.000003373 0.000000975 40 1 0.000000296 -0.000001559 -0.000000287 41 1 -0.000000829 0.000004082 0.000001079 42 1 0.000000558 -0.000003274 0.000004169 43 1 0.000000899 -0.000004316 -0.000002607 44 1 -0.000000434 0.000001473 0.000007018 45 1 0.000000632 -0.000002962 -0.000002600 46 1 -0.000000367 0.000001986 -0.000000793 47 1 0.000000367 -0.000001551 -0.000002187 48 1 -0.000000651 0.000003430 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007018 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000032 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.55D-11 DEPred=-2.43D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.07439099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.201204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737044 2.564741 2 9 0 -3.544783 -1.107368 1.738451 3 9 0 -7.011331 -1.099635 -1.401444 4 8 0 -0.866038 0.263506 -1.274675 5 7 0 -2.120277 2.042330 0.700351 6 7 0 1.542529 -1.025593 0.240070 7 7 0 -1.828669 2.733636 -0.426302 8 7 0 -3.467629 3.764062 0.718065 9 7 0 8.636044 0.981109 -1.648139 10 6 0 -1.556167 -0.220548 -0.145392 11 6 0 -0.890700 -1.571297 0.260469 12 6 0 -1.423968 0.804108 1.004503 13 6 0 -3.034901 -0.459604 -0.480262 14 6 0 -0.808296 -2.532545 -0.929248 15 6 0 0.475835 -1.395601 0.874111 16 6 0 -3.959173 -0.888794 0.467909 17 6 0 -3.520958 -0.258231 -1.770973 18 6 0 2.648816 -0.981793 1.064798 19 6 0 -5.295034 -1.111727 0.193870 20 6 0 -4.854960 -0.468473 -2.098812 21 6 0 -3.099405 2.671289 1.364279 22 6 0 2.405625 -1.334648 2.360995 23 6 0 -5.718567 -0.891585 -1.105093 24 6 0 3.945444 -0.568351 0.497395 25 6 0 -2.664461 3.753307 -0.371633 26 6 0 5.125022 -0.624043 1.248531 27 6 0 4.006343 -0.107700 -0.821927 28 6 0 6.332203 -0.226179 0.702669 29 6 0 5.208930 0.291794 -1.378954 30 6 0 6.379057 0.234965 -0.616910 31 6 0 7.627770 0.647603 -1.187566 32 1 0 -1.534383 -2.011839 1.025335 33 1 0 -0.367367 1.031249 1.152882 34 1 0 -1.840877 0.414377 1.931309 35 1 0 -0.152127 -2.126597 -1.698674 36 1 0 -1.796695 -2.698723 -1.361671 37 1 0 -0.410318 -3.496099 -0.604033 38 1 0 -1.061907 1.216715 -1.353988 39 1 0 -2.822812 0.065064 -2.532458 40 1 0 -5.975419 -1.444180 0.967218 41 1 0 -5.224011 -0.310128 -3.104712 42 1 0 -3.501664 2.306727 2.298588 43 1 0 3.091896 -1.375246 3.193041 44 1 0 -2.689612 4.510790 -1.142049 45 1 0 5.107733 -0.987252 2.269395 46 1 0 3.094610 -0.066111 -1.404059 47 1 0 7.240177 -0.273762 1.292397 48 1 0 5.246062 0.648884 -2.401618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418653 0.000000 3 F 8.739298 4.677174 0.000000 4 O 4.621140 4.258392 6.295940 0.000000 5 N 5.098840 3.609358 6.181577 2.939057 0.000000 6 N 2.557018 5.304015 8.710257 3.123688 4.800016 7 N 5.965141 4.731228 6.519575 2.783512 1.353620 8 N 7.173623 4.977748 6.380101 4.795121 2.186329 9 N 9.344852 12.814183 15.787043 9.536456 11.060743 10 C 3.868208 2.879220 5.666505 1.409208 2.480749 11 C 2.833561 3.073079 6.359760 2.392443 3.842350 12 C 3.690254 2.947928 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913770 14 C 3.907570 4.078738 6.383874 2.817899 5.030543 15 C 1.746420 4.122564 7.830926 3.028291 4.311538 16 C 5.224236 1.354168 3.585332 3.732544 3.468005 17 C 6.263104 3.610770 3.609324 2.750841 3.655398 18 C 2.534896 6.231392 9.970691 4.402057 5.658832 19 C 6.523389 2.334337 2.343256 4.864555 4.503741 20 C 7.400925 4.104795 2.352578 4.138417 4.649509 21 C 5.974321 3.823168 6.096906 4.213007 1.339807 22 C 1.715954 5.987201 10.143483 5.145481 5.886043 23 C 7.484983 3.585756 1.342516 4.990995 4.981483 24 C 3.981276 7.611455 11.132779 5.194475 6.606800 25 C 7.101046 5.371553 6.595971 4.028464 2.091107 26 C 4.702330 8.697076 12.431397 6.561030 7.739793 27 C 4.972725 8.035818 11.077406 4.907430 6.668990 28 C 6.075434 9.970165 13.536621 7.480932 8.751602 29 C 6.288949 9.396986 12.299242 6.075928 7.816978 30 C 6.760022 10.287477 13.479582 7.274948 8.788652 31 C 8.189623 11.681928 14.744554 8.502934 10.026660 32 H 2.768345 2.316961 6.059566 3.303624 4.109157 33 H 3.302321 3.874603 7.430176 2.594444 2.073587 34 H 3.426740 2.292640 6.335067 3.354312 2.059988 35 H 4.375192 4.935866 6.942023 2.530225 5.197007 36 H 4.777786 3.898587 5.454457 3.106203 5.180176 37 H 3.805491 4.584554 7.067693 3.846047 5.941344 38 H 5.231078 4.596653 6.384621 0.976351 2.453996 39 H 6.480284 4.487371 4.492150 2.334601 3.854113 40 H 6.918760 2.572204 2.608139 5.835071 5.204718 41 H 8.358691 5.187642 2.592095 4.761305 5.444789 42 H 5.873640 3.460008 6.132805 4.887687 2.128966 43 H 2.451548 6.799492 11.102272 6.189607 6.712680 44 H 8.037831 6.371208 7.086707 4.624114 3.132391 45 H 4.431611 8.669623 12.663310 7.057675 7.992772 46 H 4.903116 7.418971 10.158653 3.976446 6.005756 47 H 6.773650 10.826321 14.527365 8.519932 9.660895 48 H 7.111389 9.874388 12.421810 6.227060 8.113375 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947731 2.248898 0.000000 9 N 7.609872 10.680565 12.642890 0.000000 10 C 3.224685 2.979996 4.502929 10.372242 0.000000 11 C 2.493754 4.459136 5.942728 10.045717 1.559517 12 C 3.568230 2.435993 3.608314 10.405368 1.545851 13 C 4.668200 3.413897 4.411644 11.817384 1.534907 14 C 3.027307 5.387651 7.030857 10.102383 2.553247 15 C 1.294894 4.904326 6.495952 8.865637 2.559134 16 C 5.508116 4.296587 4.685432 12.907893 2.568488 17 C 5.502003 3.690969 4.730433 12.220628 2.550361 18 C 1.380567 6.006302 7.749469 6.860023 4.441389 19 C 6.838261 5.214126 5.233308 14.207318 3.858552 20 C 6.834370 4.712667 5.270089 13.576140 3.841790 21 C 6.039729 2.196551 1.321868 12.233239 3.608797 22 C 2.310578 6.499939 7.949288 7.762346 4.818609 23 C 7.385860 5.360437 5.483218 14.486433 4.323990 24 C 2.459530 6.715409 8.589071 5.385711 5.549942 25 C 6.396157 1.319570 1.353749 11.705382 4.131710 26 C 3.743326 7.901449 9.662842 4.826437 6.836967 27 C 2.835621 6.502083 8.557008 4.827242 5.604637 28 C 4.877913 8.754137 10.581066 3.505928 7.933827 29 C 4.218915 7.509856 9.577933 3.506099 6.895702 30 C 5.071038 8.581751 10.544852 2.591169 7.962261 31 C 6.470540 9.713665 11.681251 1.157571 9.283561 32 H 3.325163 4.971256 6.098597 10.933563 2.140046 33 H 2.951529 2.743602 4.155594 9.429191 2.160037 34 H 4.047374 3.307180 3.916462 11.086005 2.190177 35 H 2.800499 5.296375 7.178652 9.321606 2.831437 36 H 4.063909 5.512392 6.991775 11.066403 2.771018 37 H 3.260295 6.391628 7.987806 10.147523 3.500365 38 H 3.788410 1.936383 4.070613 9.705271 1.941835 39 H 5.285134 3.541961 4.966314 11.529377 2.717360 40 H 7.564621 6.049097 5.785920 15.040511 4.718577 41 H 7.581920 5.288358 5.856410 13.996072 4.713669 42 H 6.386370 3.225862 2.150125 12.831908 4.018098 43 H 3.353033 7.361693 8.692834 7.728326 5.838060 44 H 7.104421 2.100426 2.150102 11.873721 4.966244 45 H 4.102477 8.320185 9.925647 5.627655 7.129278 46 H 2.456161 5.747458 7.889019 5.644797 4.820563 47 H 5.842589 9.707850 11.458228 3.488538 8.913234 48 H 4.847530 7.635436 9.765509 3.488565 7.219196 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075133 0.000000 15 C 1.508259 2.909463 3.877588 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818637 4.482315 17 C 3.573396 3.637196 1.393821 3.638618 4.925895 18 C 3.677313 4.447544 5.913082 4.281667 2.220235 19 C 4.428747 4.394622 2.447022 4.838484 5.817752 20 C 4.743183 4.798097 2.435651 4.690816 6.173752 21 C 4.908800 2.534343 3.634417 6.131014 5.437113 22 C 3.915862 4.591310 6.199821 4.752889 2.436930 23 C 5.063108 5.076352 2.789100 5.180195 6.522415 24 C 4.944727 5.565193 7.049316 5.337735 3.586704 25 C 5.647760 3.482865 4.230560 6.577858 6.158295 26 C 6.169479 6.707342 8.342668 6.602224 4.727624 27 C 5.224436 5.801337 7.058307 5.391859 4.123072 28 C 7.360381 7.830120 9.444387 7.679141 5.974444 29 C 6.585157 7.066729 8.326643 6.662292 5.506886 30 C 7.541998 7.989999 9.440535 7.708094 6.303167 31 C 8.921023 9.314699 10.743311 9.019273 7.718508 32 H 1.092440 2.818188 2.632074 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150941 2.584242 34 H 2.763593 1.088427 2.829348 4.234779 3.124235 35 H 2.166123 4.184946 3.545953 1.089664 2.747346 36 H 2.173305 4.243528 2.706232 1.091575 3.444015 37 H 2.164022 4.701771 4.015477 1.092057 2.717033 38 H 3.226267 2.421531 2.732425 3.781755 3.762084 39 H 3.769771 3.874666 2.128794 3.657339 4.961787 40 H 5.135175 5.076603 3.422168 5.610729 6.452109 41 H 5.629616 5.706794 3.420860 5.400955 7.035448 42 H 5.100013 2.872167 3.948729 6.410281 5.617550 43 H 4.949695 5.471043 7.202027 5.791727 3.495944 44 H 6.495762 4.466434 5.026132 7.293367 6.997886 45 H 6.352802 6.889996 8.610548 6.900627 4.854694 46 H 4.573723 5.193842 6.211211 4.641274 3.716933 47 H 8.298171 8.735679 10.428523 8.649609 6.869484 48 H 7.048103 7.490998 8.572905 6.996043 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828708 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770527 4.311566 6.817385 4.527897 4.993304 22 C 6.655315 7.304535 1.365202 8.002892 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911164 7.809534 1.474491 9.261415 9.175912 25 C 4.891851 4.334071 7.260538 5.559519 5.060124 26 C 9.121516 9.165380 2.508653 10.484641 10.527533 27 C 8.106987 7.588387 2.483274 9.410395 8.960094 28 C 10.315357 10.158972 3.777490 11.672005 11.535147 29 C 9.426494 8.755978 3.761400 10.713398 10.118205 30 C 10.455556 9.979248 4.268880 11.779445 11.353149 31 C 11.805014 11.200671 5.702460 13.114971 12.565609 32 H 2.729755 3.852397 4.308330 3.955254 4.813367 33 H 4.129991 4.489636 3.627321 5.458384 5.741182 34 H 2.885649 4.120918 4.780949 4.156788 5.109402 35 H 4.551905 3.852927 4.097881 5.573255 5.002612 36 H 3.361475 3.016060 5.347725 4.144471 3.856213 37 H 4.532270 4.639140 4.297096 5.493844 5.581731 38 H 4.018287 2.897633 4.945041 5.073152 4.216856 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083101 42 H 3.711072 4.810479 7.082725 4.396799 5.373106 43 H 7.574995 8.343800 2.209195 8.910951 9.590540 44 H 5.775747 4.881623 7.971038 6.339211 5.513365 45 H 9.244665 9.555646 2.738131 10.608528 10.890621 46 H 7.344177 6.628520 2.670667 8.604232 7.990009 47 H 11.246488 11.188678 4.651205 12.611125 12.563063 48 H 9.763964 8.836357 4.628265 10.997773 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064768 8.843787 0.000000 24 C 7.802349 2.535992 9.801303 0.000000 25 C 2.091251 7.685071 5.607186 7.944984 0.000000 26 C 8.860802 3.022855 11.099303 1.399540 9.080868 27 C 7.936872 3.768115 9.760560 1.398756 7.720736 28 C 9.888795 4.404175 12.203762 2.419884 9.895979 29 C 9.067290 4.948843 10.994797 2.420110 8.659507 30 C 9.985090 5.207664 12.159767 2.794542 9.706910 31 C 11.210687 6.617582 13.435051 4.228139 10.781520 32 H 4.949330 4.215002 4.827120 5.691298 6.038667 33 H 3.193501 3.840116 6.118095 4.646366 3.874324 34 H 2.645575 4.612645 5.095267 6.041802 4.138875 35 H 6.409980 4.863146 5.732612 4.903155 6.530400 36 H 6.161565 5.777408 4.325813 6.400529 6.584974 37 H 7.010144 4.625235 5.933975 5.362603 7.595331 38 H 3.695425 5.686328 5.117749 5.629177 3.157135 39 H 4.696112 7.296686 3.367186 7.442480 4.277542 40 H 5.036487 8.496853 2.160049 9.970523 6.306253 41 H 5.777083 9.441130 2.140363 9.854986 5.525624 42 H 1.080579 6.939709 5.170000 8.183506 3.150171 43 H 7.619122 1.079313 9.814893 2.940431 8.493798 44 H 3.135821 8.508930 6.193673 8.515245 1.080719 45 H 9.031128 2.725888 11.340419 2.160181 9.479185 46 H 7.315933 4.032310 8.856798 2.142823 6.987185 47 H 10.751067 5.063623 13.193131 3.402070 10.820727 48 H 9.376509 5.889394 11.147964 3.402579 8.736971 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143108 8.073157 7.520611 8.388541 33 H 5.737201 4.932182 6.831402 6.168636 7.020004 34 H 7.075892 6.484046 8.289698 7.789264 8.607724 35 H 6.228321 4.705051 7.171092 5.889971 7.028765 36 H 7.682943 6.378086 8.743795 7.617235 8.718034 37 H 6.505435 5.570963 7.606671 6.820893 7.747040 38 H 6.959855 5.265389 7.809266 6.338729 7.541555 39 H 8.828296 7.042239 9.714173 8.117318 9.400669 40 H 11.134251 10.228529 12.370573 11.558883 12.568296 41 H 11.231730 9.510601 12.167550 10.591827 11.879287 42 H 9.171245 8.481582 10.279470 9.667404 10.508138 43 H 2.911877 4.308463 4.245221 5.306976 5.283364 44 H 9.651419 8.140561 10.355433 8.957846 10.039880 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339490 3.261683 0.000000 34 H 9.971812 2.607921 1.776995 0.000000 35 H 8.275518 3.056800 4.260245 4.741856 0.000000 36 H 10.002437 2.497682 4.720027 4.531783 1.773557 37 H 9.062099 2.474144 4.856488 4.875067 1.772128 38 H 8.709883 4.038313 2.607908 3.470406 3.481988 39 H 10.552855 4.316418 4.532599 4.583822 3.554031 40 H 13.930736 4.477546 6.132901 4.634452 6.440762 41 H 13.029235 5.793657 6.596469 6.109992 5.567810 42 H 11.780078 4.913387 3.572576 2.544424 6.844842 43 H 6.622371 5.148461 4.681876 5.396940 5.917523 44 H 11.017016 6.969705 4.771450 5.190999 7.127662 45 H 4.579729 6.834850 5.941184 7.096623 6.686539 46 H 4.594104 5.578117 4.441558 5.976168 3.856644 47 H 2.673828 8.949030 7.719925 9.129474 8.186920 48 H 2.673286 8.049713 6.655168 8.309871 6.110471 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816390 0.000000 39 H 3.172094 4.713898 2.411613 0.000000 40 H 4.945638 6.135923 6.050699 4.946158 0.000000 41 H 4.526596 6.290902 4.766487 2.496798 4.293169 42 H 6.431092 7.187100 4.525688 5.368882 4.686290 43 H 6.811410 5.584021 6.681902 8.357009 9.336768 44 H 7.267917 8.342357 3.680390 4.659984 7.120899 45 H 7.986545 6.708189 7.486711 9.330526 11.168738 46 H 5.554936 4.968842 4.350262 6.025477 9.475625 47 H 9.725717 8.515280 8.840219 10.770704 13.271308 48 H 7.866917 7.239256 6.419535 8.091025 11.901748 41 42 43 44 45 41 H 0.000000 42 H 6.245803 0.000000 43 H 10.485727 7.604735 0.000000 44 H 5.789342 4.165970 9.320099 0.000000 45 H 11.665525 9.218073 2.251058 10.132374 0.000000 46 H 8.494188 7.927849 4.779872 7.380643 4.288990 47 H 13.217106 11.093173 4.694034 11.288010 2.451716 48 H 10.537384 10.067923 6.327539 8.914917 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717641959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1627 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3512 3278. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000789 -0.000003587 -0.000002573 2 9 0.000000491 -0.000002521 -0.000000492 3 9 -0.000000488 0.000001655 0.000000433 4 8 -0.000000463 0.000001602 0.000000644 5 7 -0.000000142 -0.000001150 0.000003543 6 7 0.000000160 -0.000000339 -0.000001699 7 7 -0.000000254 0.000000702 0.000004534 8 7 0.000000083 -0.000001035 0.000006009 9 7 -0.000000497 0.000002499 -0.000000818 10 6 0.000000084 -0.000000046 0.000000297 11 6 0.000000153 -0.000000365 -0.000001824 12 6 0.000000235 -0.000001518 0.000001481 13 6 -0.000000102 0.000000546 0.000000319 14 6 -0.000000179 0.000001257 -0.000003061 15 6 0.000000162 -0.000001101 -0.000001883 16 6 0.000000302 -0.000000804 0.000000010 17 6 -0.000000404 0.000002339 0.000000758 18 6 0.000000387 -0.000001414 -0.000001924 19 6 -0.000000084 -0.000000461 -0.000000125 20 6 -0.000000599 0.000002693 0.000000731 21 6 0.000000608 -0.000002012 0.000004680 22 6 0.000000642 -0.000003142 -0.000002361 23 6 -0.000000028 0.000001320 0.000000573 24 6 0.000000108 -0.000000616 -0.000001766 25 6 -0.000000260 0.000000436 0.000005925 26 6 0.000000298 -0.000001551 -0.000002161 27 6 -0.000000228 0.000001150 -0.000000893 28 6 0.000000221 -0.000000748 -0.000002011 29 6 -0.000000304 0.000002067 -0.000000892 30 6 -0.000000212 0.000000968 -0.000001146 31 6 -0.000000249 0.000001900 -0.000001076 32 1 0.000000334 -0.000001554 -0.000002258 33 1 0.000000275 -0.000001586 0.000001684 34 1 0.000000484 -0.000002793 0.000001225 35 1 -0.000000378 0.000002302 -0.000002790 36 1 -0.000000300 0.000001767 -0.000003141 37 1 -0.000000017 0.000000770 -0.000004609 38 1 -0.000000360 0.000001854 0.000002080 39 1 -0.000000682 0.000003358 0.000000939 40 1 0.000000328 -0.000001548 -0.000000271 41 1 -0.000000787 0.000004078 0.000001110 42 1 0.000000515 -0.000003343 0.000004282 43 1 0.000000888 -0.000004331 -0.000002590 44 1 -0.000000457 0.000001447 0.000007074 45 1 0.000000639 -0.000003031 -0.000002584 46 1 -0.000000400 0.000002025 -0.000000820 47 1 0.000000342 -0.000001591 -0.000002207 48 1 -0.000000651 0.000003453 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007074 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000047 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -5.18D-11 DEPred=-1.20D-11 R= 4.32D+00 Trust test= 4.32D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.66796176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 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0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91609 0.00000 0.00000 0.00001 0.00001 -0.91609 D31 1.25361 0.00000 0.00000 0.00001 0.00001 1.25362 D32 -2.98165 0.00000 0.00000 0.00001 0.00001 -2.98164 D33 -2.98550 -0.00000 0.00000 0.00001 0.00001 -2.98550 D34 -0.81580 0.00000 0.00000 0.00001 0.00001 -0.81580 D35 1.23213 0.00000 0.00000 0.00001 0.00001 1.23213 D36 1.17729 0.00000 0.00000 0.00001 0.00001 1.17730 D37 -2.93619 0.00000 0.00000 0.00001 0.00001 -2.93618 D38 -0.88826 0.00000 0.00000 0.00001 0.00001 -0.88826 D39 1.16604 -0.00000 0.00000 -0.00001 -0.00001 1.16604 D40 -0.92013 -0.00000 0.00000 -0.00001 -0.00001 -0.92014 D41 -3.02202 0.00000 0.00000 -0.00001 -0.00001 -3.02203 D42 -3.06685 -0.00000 0.00000 -0.00001 -0.00001 -3.06685 D43 1.13016 -0.00000 0.00000 -0.00001 -0.00001 1.13015 D44 -0.97173 0.00000 0.00000 -0.00001 -0.00001 -0.97173 D45 -0.95595 -0.00000 0.00000 -0.00001 -0.00001 -0.95596 D46 -3.04213 0.00000 0.00000 -0.00001 -0.00001 -3.04213 D47 1.13917 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.01244 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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=-1.207455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737059 2.564739 2 9 0 -3.544777 -1.107366 1.738459 3 9 0 -7.011342 -1.099639 -1.401418 4 8 0 -0.866045 0.263486 -1.274690 5 7 0 -2.120264 2.042333 0.700327 6 7 0 1.542525 -1.025594 0.240072 7 7 0 -1.828655 2.733628 -0.426332 8 7 0 -3.467592 3.764085 0.718040 9 7 0 8.636035 0.981145 -1.648120 10 6 0 -1.556169 -0.220558 -0.145399 11 6 0 -0.890703 -1.571305 0.260469 12 6 0 -1.423963 0.804107 1.004487 13 6 0 -3.034905 -0.459612 -0.480260 14 6 0 -0.808299 -2.532557 -0.929244 15 6 0 0.475832 -1.395607 0.874111 16 6 0 -3.959173 -0.888797 0.467918 17 6 0 -3.520969 -0.258244 -1.770970 18 6 0 2.648812 -0.981797 1.064800 19 6 0 -5.295036 -1.111728 0.193887 20 6 0 -4.854972 -0.468485 -2.098800 21 6 0 -3.099376 2.671312 1.364259 22 6 0 2.405622 -1.334659 2.360996 23 6 0 -5.718575 -0.891590 -1.105075 24 6 0 3.945439 -0.568349 0.497400 25 6 0 -2.664433 3.753310 -0.371665 26 6 0 5.125025 -0.624090 1.248519 27 6 0 4.006329 -0.107642 -0.821903 28 6 0 6.332205 -0.226218 0.702661 29 6 0 5.208915 0.291861 -1.378926 30 6 0 6.379050 0.234985 -0.616898 31 6 0 7.627761 0.647632 -1.187550 32 1 0 -1.534386 -2.011844 1.025336 33 1 0 -0.367361 1.031244 1.152866 34 1 0 -1.840875 0.414385 1.931296 35 1 0 -0.152132 -2.126611 -1.698673 36 1 0 -1.796698 -2.698741 -1.361664 37 1 0 -0.410318 -3.496110 -0.604025 38 1 0 -1.061907 1.216696 -1.354007 39 1 0 -2.822826 0.065046 -2.532459 40 1 0 -5.975417 -1.444175 0.967241 41 1 0 -5.224028 -0.310144 -3.104699 42 1 0 -3.501633 2.306762 2.298574 43 1 0 3.091892 -1.375257 3.193042 44 1 0 -2.689579 4.510788 -1.142086 45 1 0 5.107743 -0.987348 2.269367 46 1 0 3.094590 -0.066016 -1.404023 47 1 0 7.240185 -0.273839 1.292377 48 1 0 5.246040 0.648996 -2.401574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621150 4.258393 6.295939 0.000000 5 N 5.098852 3.609370 6.181582 2.939057 0.000000 6 N 2.557018 5.304007 8.710259 3.123691 4.800004 7 N 5.965153 4.731239 6.519583 2.783510 1.353620 8 N 7.173634 4.977775 6.380131 4.795124 2.186329 9 N 9.344851 12.814171 15.787049 9.536457 11.060710 10 C 3.868213 2.879220 5.666505 1.409208 2.480752 11 C 2.833561 3.073077 6.359761 2.392442 3.842352 12 C 3.690266 2.947930 6.374279 2.407944 1.452773 13 C 5.022893 2.366911 4.131612 2.420319 2.913775 14 C 3.907564 4.078740 6.383882 2.817894 5.030544 15 C 1.746420 4.122556 7.830926 3.028295 4.311536 16 C 5.224231 1.354168 3.585332 3.732543 3.468013 17 C 6.263106 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231382 9.970692 4.402064 5.658824 19 C 6.523383 2.334337 2.343256 4.864555 4.503749 20 C 7.400924 4.104795 2.352579 4.138415 4.649510 21 C 5.974332 3.823194 6.096927 4.213010 1.339807 22 C 1.715954 5.987191 10.143481 5.145492 5.886046 23 C 7.484979 3.585755 1.342517 4.990993 4.981487 24 C 3.981276 7.611445 11.132781 5.194481 6.606784 25 C 7.101058 5.371573 6.595992 4.028464 2.091107 26 C 4.702330 8.697072 12.431400 6.561044 7.739802 27 C 4.972723 8.035801 11.077408 4.907422 6.668937 28 C 6.075434 9.970158 13.536626 7.480944 8.751603 29 C 6.288948 9.396969 12.299246 6.075920 7.816924 30 C 6.760021 10.287465 13.479587 7.274950 8.788625 31 C 8.189623 11.681916 14.744560 8.502935 10.026628 32 H 2.768343 2.316958 6.059563 3.303623 4.109164 33 H 3.302332 3.874602 7.430175 2.594449 2.073587 34 H 3.426753 2.292639 6.335059 3.354312 2.059989 35 H 4.375190 4.935866 6.942031 2.530217 5.197003 36 H 4.777780 3.898591 5.454468 3.106198 5.180181 37 H 3.805481 4.584557 7.067703 3.846042 5.941346 38 H 5.231087 4.596657 6.384625 0.976351 2.453994 39 H 6.480290 4.487372 4.492150 2.334599 3.854110 40 H 6.918751 2.572204 2.608139 5.835070 5.204727 41 H 8.358691 5.187642 2.592095 4.761302 5.444788 42 H 5.873651 3.460038 6.132827 4.887691 2.128966 43 H 2.451548 6.799481 11.102268 6.189619 6.712684 44 H 8.037842 6.371229 7.086732 4.624114 3.132392 45 H 4.431611 8.669623 12.663313 7.057696 7.992806 46 H 4.903114 7.418949 10.158654 3.976422 6.005675 47 H 6.773650 10.826318 14.527371 8.519949 9.660910 48 H 7.111388 9.874368 12.421813 6.227043 8.113299 6 7 8 9 10 6 N 0.000000 7 N 5.093201 0.000000 8 N 6.947715 2.248898 0.000000 9 N 7.609872 10.680529 12.642833 0.000000 10 C 3.224682 2.979997 4.502937 10.372236 0.000000 11 C 2.493755 4.459136 5.942736 10.045718 1.559517 12 C 3.568220 2.435994 3.608315 10.405346 1.545851 13 C 4.668199 3.413903 4.411662 11.817382 1.534907 14 C 3.027311 5.387648 7.030867 10.102392 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508113 4.296597 4.685459 12.907887 2.568488 17 C 5.502007 3.690971 4.730449 12.220635 2.550360 18 C 1.380567 6.006295 7.749454 6.860023 4.441389 19 C 6.838259 5.214137 5.233339 14.207316 3.858552 20 C 6.834374 4.712671 5.270110 13.576149 3.841790 21 C 6.039715 2.196550 1.321868 12.233191 3.608804 22 C 2.310579 6.499943 7.949285 7.762345 4.818612 23 C 7.385861 5.360445 5.483246 14.486437 4.323989 24 C 2.459529 6.715392 8.589045 5.385711 5.549940 25 C 6.396143 1.319570 1.353749 11.705332 4.131715 26 C 3.743324 7.901460 9.662844 4.826437 6.836973 27 C 2.835623 6.502025 8.556938 4.827242 5.604623 28 C 4.877912 8.754139 10.581056 3.505928 7.933831 29 C 4.218916 7.509797 9.577858 3.506099 6.895688 30 C 5.071038 8.581722 10.544807 2.591169 7.962256 31 C 6.470540 9.713632 11.681199 1.157571 9.283556 32 H 3.325163 4.971261 6.098612 10.933564 2.140047 33 H 2.951515 2.743603 4.155589 9.429166 2.160038 34 H 4.047366 3.307181 3.916463 11.085986 2.190176 35 H 2.800506 5.296367 7.178654 9.321619 2.831434 36 H 4.063913 5.512395 6.991793 11.066415 2.771019 37 H 3.260298 6.391626 7.987816 10.147534 3.500365 38 H 3.788406 1.936380 4.070613 9.705259 1.941836 39 H 5.285141 3.541959 4.966322 11.529388 2.717360 40 H 7.564618 6.049109 5.785954 15.040506 4.718576 41 H 7.581926 5.288360 5.856427 13.996085 4.713669 42 H 6.386357 3.225862 2.150125 12.831860 4.018107 43 H 3.353033 7.361697 8.692830 7.728325 5.838064 44 H 7.104407 2.100427 2.150102 11.873667 4.966249 45 H 4.102472 8.320221 9.925679 5.627656 7.129291 46 H 2.456166 5.747367 7.888920 5.644797 4.820537 47 H 5.842586 9.707867 11.458236 3.488539 8.913242 48 H 4.847532 7.635351 9.765405 3.488565 7.219175 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818640 4.482311 17 C 3.573397 3.637194 1.393821 3.638623 4.925897 18 C 3.677313 4.447538 5.913082 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838490 5.817749 20 C 4.743184 4.798094 2.435651 4.690823 6.173753 21 C 4.908807 2.534344 3.634432 6.131024 5.437112 22 C 3.915861 4.591314 6.199821 4.752886 2.436931 23 C 5.063109 5.076350 2.789100 5.180202 6.522414 24 C 4.944727 5.565182 7.049315 5.337738 3.586703 25 C 5.647763 3.482866 4.230574 6.577861 6.158292 26 C 6.169476 6.707350 8.342673 6.602214 4.727623 27 C 5.224439 5.801299 7.058299 5.391881 4.123073 28 C 7.360379 7.830122 9.444391 7.679135 5.974443 29 C 6.585160 7.066691 8.326637 6.662313 5.506886 30 C 7.541999 7.989981 9.440534 7.708101 6.303167 31 C 8.921024 9.314678 10.743310 9.019282 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584237 34 H 2.763594 1.088427 2.829343 4.234781 3.124234 35 H 2.166123 4.184942 3.545955 1.089664 2.747349 36 H 2.173305 4.243530 2.706238 1.091575 3.444015 37 H 2.164023 4.701771 4.015482 1.092057 2.717032 38 H 3.226266 2.421530 2.732429 3.781751 3.762084 39 H 3.769773 3.874663 2.128794 3.657344 4.961791 40 H 5.135174 5.076603 3.422168 5.610734 6.452104 41 H 5.629617 5.706790 3.420859 5.400962 7.035451 42 H 5.100023 2.872167 3.948745 6.410294 5.617549 43 H 4.949695 5.471047 7.202027 5.791725 3.495944 44 H 6.495765 4.466435 5.026146 7.293369 6.997884 45 H 6.352797 6.890024 8.610556 6.900604 4.854690 46 H 4.573728 5.193781 6.211197 4.641313 3.716935 47 H 8.298168 8.735692 10.428530 8.649596 6.869483 48 H 7.048107 7.490945 8.572894 6.996074 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828713 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770551 4.311577 6.817372 4.527922 4.993318 22 C 6.655310 7.304538 1.365201 8.002886 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911159 7.809539 1.474491 9.261412 9.175918 25 C 4.891871 4.334082 7.260527 5.559542 5.060139 26 C 9.121516 9.165389 2.508652 10.484641 10.527540 27 C 8.106976 7.588388 2.483274 9.410389 8.960097 28 C 10.315356 10.158981 3.777489 11.672005 11.535155 29 C 9.426484 8.755979 3.761400 10.713392 10.118210 30 C 10.455551 9.979254 4.268880 11.779443 11.353156 31 C 11.805009 11.200677 5.702460 13.114969 12.565617 32 H 2.729751 3.852395 4.308329 3.955250 4.813364 33 H 4.129990 4.489636 3.627312 5.458383 5.741182 34 H 2.885644 4.120911 4.780945 4.156782 5.109395 35 H 4.551907 3.852932 4.097886 5.573260 5.002619 36 H 3.361482 3.016068 5.347727 4.144480 3.856222 37 H 4.532275 4.639147 4.297095 5.493852 5.581739 38 H 4.018291 2.897635 4.945042 5.073156 4.216859 39 H 3.347142 1.082491 6.631364 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711097 4.810490 7.082711 4.396826 5.373121 43 H 7.574989 8.343803 2.209195 8.910945 9.590541 44 H 5.775768 4.881635 7.971026 6.339236 5.513382 45 H 9.244669 9.555657 2.738129 10.608530 10.890629 46 H 7.344161 6.628516 2.670668 8.604223 7.990009 47 H 11.246490 11.188689 4.651205 12.611126 12.563073 48 H 9.763950 8.836356 4.628264 10.997765 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064789 8.843785 0.000000 24 C 7.802325 2.535992 9.801304 0.000000 25 C 2.091251 7.685071 5.607207 7.944962 0.000000 26 C 8.860804 3.022857 11.099307 1.399540 9.080875 27 C 7.936810 3.768113 9.760560 1.398756 7.720669 28 C 9.888787 4.404176 12.203766 2.419884 9.895974 29 C 9.067224 4.948841 10.994798 2.420110 8.659434 30 C 9.985050 5.207663 12.159770 2.794542 9.706870 31 C 11.210642 6.617582 13.435055 4.228140 10.781473 32 H 4.949345 4.215001 4.827116 5.691298 6.038676 33 H 3.193496 3.840118 6.118094 4.646351 3.874323 34 H 2.645576 4.612649 5.095260 6.041792 4.138876 35 H 6.409982 4.863148 5.732619 4.903162 6.530397 36 H 6.161582 5.777405 4.325823 6.400533 6.584984 37 H 7.010155 4.625228 5.933984 5.362605 7.595335 38 H 3.695425 5.686335 5.117753 5.629174 3.157134 39 H 4.696117 7.296694 3.367186 7.442489 4.277547 40 H 5.036514 8.496844 2.160049 9.970517 6.306278 41 H 5.777094 9.441134 2.140363 9.854994 5.525636 42 H 1.080579 6.939705 5.170021 8.183482 3.150172 43 H 7.619119 1.079313 9.814890 2.940430 8.493799 44 H 3.135821 8.508931 6.193696 8.515222 1.080719 45 H 9.031159 2.725891 11.340423 2.160180 9.479220 46 H 7.315844 4.032307 8.856795 2.142823 6.987085 47 H 10.751075 5.063624 13.193137 3.402070 10.820740 48 H 9.376419 5.889392 11.147963 3.402579 8.736869 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143110 8.073155 7.520614 8.388542 33 H 5.737211 4.932134 6.831404 6.168591 7.019982 34 H 7.075901 6.484012 8.289701 7.789231 8.607708 35 H 6.228314 4.705079 7.171089 5.889997 7.028777 36 H 7.682934 6.378108 8.743790 7.617257 8.718043 37 H 6.505416 5.570992 7.606657 6.820921 7.747047 38 H 6.959868 5.265361 7.809274 6.338702 7.541546 39 H 8.828309 7.042243 9.714187 8.117324 9.400679 40 H 11.134248 10.228520 12.370569 11.558875 12.568290 41 H 11.231740 9.510608 12.167562 10.591837 11.879299 42 H 9.171245 8.481523 10.279459 9.667340 10.508098 43 H 2.911881 4.308460 4.245223 5.306973 5.283363 44 H 9.651425 8.140491 10.355428 8.957770 10.039838 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339466 3.261685 0.000000 34 H 9.971794 2.607927 1.776995 0.000000 35 H 8.275531 3.056799 4.260240 4.741855 0.000000 36 H 10.002448 2.497680 4.720026 4.531786 1.773557 37 H 9.062109 2.474145 4.856484 4.875071 1.772128 38 H 8.709872 4.038314 2.607911 3.470405 3.481980 39 H 10.552865 4.316417 4.532601 4.583816 3.554036 40 H 13.930730 4.477542 6.132899 4.634446 6.440766 41 H 13.029248 5.793654 6.596468 6.109984 5.567818 42 H 11.780034 4.913406 3.572570 2.544426 6.844848 43 H 6.622369 5.148460 4.681880 5.396945 5.917525 44 H 11.016967 6.969714 4.771449 5.191001 7.127657 45 H 4.579730 6.834843 5.941217 7.096650 6.686520 46 H 4.594104 5.578123 4.441483 5.976116 3.856693 47 H 2.673828 8.949026 7.719940 9.129487 8.186910 48 H 2.673286 8.049718 6.655106 8.309824 6.110509 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816386 0.000000 39 H 3.172100 4.713903 2.411614 0.000000 40 H 4.945647 6.135930 6.050704 4.946158 0.000000 41 H 4.526605 6.290910 4.766489 2.496798 4.293170 42 H 6.431112 7.187116 4.525689 5.368888 4.686320 43 H 6.811407 5.584014 6.681910 8.357017 9.336757 44 H 7.267926 8.342358 3.680390 4.659990 7.120925 45 H 7.986524 6.708149 7.486737 9.330541 11.168736 46 H 5.554974 4.968895 4.350209 6.025476 9.475614 47 H 9.725705 8.515255 8.840236 10.770720 13.271306 48 H 7.866951 7.239300 6.419491 8.091027 11.901738 41 42 43 44 45 41 H 0.000000 42 H 6.245815 0.000000 43 H 10.485730 7.604730 0.000000 44 H 5.789358 4.165970 9.320100 0.000000 45 H 11.665534 9.218100 2.251068 10.132411 0.000000 46 H 8.494193 7.927766 4.779867 7.380539 4.288990 47 H 13.217118 11.093178 4.694038 11.288024 2.451717 48 H 10.537393 10.067838 6.327534 8.914807 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714811010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3139 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000714 -0.000003468 -0.000002416 2 9 0.000000526 -0.000002559 -0.000000364 3 9 -0.000000190 0.000001691 0.000000529 4 8 -0.000000248 0.000001799 0.000000796 5 7 0.000000095 -0.000001047 0.000003830 6 7 0.000000059 -0.000000268 -0.000001721 7 7 0.000000134 0.000000303 0.000003964 8 7 0.000000144 -0.000001484 0.000006542 9 7 -0.000000625 0.000002463 -0.000000772 10 6 -0.000000154 0.000000309 0.000000135 11 6 0.000000059 -0.000000467 -0.000001784 12 6 0.000000333 -0.000001465 0.000001672 13 6 -0.000000195 0.000000525 0.000000216 14 6 -0.000000143 0.000001183 -0.000003271 15 6 0.000000483 -0.000001336 -0.000001903 16 6 -0.000000058 -0.000000775 -0.000000267 17 6 -0.000000429 0.000002259 0.000000782 18 6 0.000000017 -0.000001450 -0.000002074 19 6 0.000000396 -0.000000472 0.000000260 20 6 -0.000000481 0.000002720 0.000000800 21 6 -0.000000059 -0.000001868 0.000004495 22 6 0.000000709 -0.000003270 -0.000002196 23 6 -0.000000549 0.000001297 0.000000202 24 6 0.000000323 -0.000000522 -0.000001667 25 6 -0.000000372 0.000000557 0.000006138 26 6 0.000000460 -0.000001584 -0.000002002 27 6 -0.000000227 0.000001294 -0.000001362 28 6 0.000000111 -0.000000871 -0.000001543 29 6 -0.000000559 0.000001958 -0.000000932 30 6 -0.000000302 0.000001031 -0.000001344 31 6 0.000000054 0.000001959 -0.000001169 32 1 0.000000369 -0.000001442 -0.000002226 33 1 0.000000291 -0.000001654 0.000001603 34 1 0.000000527 -0.000002688 0.000001124 35 1 -0.000000397 0.000002306 -0.000002725 36 1 -0.000000234 0.000001813 -0.000003083 37 1 -0.000000080 0.000000813 -0.000004557 38 1 -0.000000405 0.000001733 0.000002084 39 1 -0.000000680 0.000003371 0.000001004 40 1 0.000000262 -0.000001563 -0.000000294 41 1 -0.000000860 0.000004078 0.000001054 42 1 0.000000605 -0.000003253 0.000004074 43 1 0.000000918 -0.000004326 -0.000002614 44 1 -0.000000406 0.000001462 0.000006989 45 1 0.000000626 -0.000002904 -0.000002626 46 1 -0.000000330 0.000001926 -0.000000769 47 1 0.000000399 -0.000001511 -0.000002167 48 1 -0.000000634 0.000003394 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006989 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000100 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 3.05D-11 DEPred=-1.21D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.31145300D-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: 0.19942 0.80058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 0.00000 2.04538 R36 2.61324 0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 0.00000 -0.00000 1.79642 A8 1.79433 0.00000 -0.00000 0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 0.00000 1.90682 A27 2.14019 0.00000 -0.00000 0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 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-3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.265001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737047 2.564739 2 9 0 -3.544781 -1.107371 1.738452 3 9 0 -7.011335 -1.099638 -1.401437 4 8 0 -0.866042 0.263503 -1.274680 5 7 0 -2.120275 2.042331 0.700346 6 7 0 1.542528 -1.025592 0.240070 7 7 0 -1.828667 2.733635 -0.426308 8 7 0 -3.467618 3.764071 0.718063 9 7 0 8.636044 0.981113 -1.648134 10 6 0 -1.556168 -0.220550 -0.145394 11 6 0 -0.890700 -1.571299 0.260467 12 6 0 -1.423968 0.804108 1.004498 13 6 0 -3.034903 -0.459606 -0.480262 14 6 0 -0.808296 -2.532546 -0.929250 15 6 0 0.475834 -1.395601 0.874110 16 6 0 -3.959173 -0.888797 0.467911 17 6 0 -3.520962 -0.258233 -1.770972 18 6 0 2.648815 -0.981793 1.064798 19 6 0 -5.295034 -1.111730 0.193874 20 6 0 -4.854965 -0.468476 -2.098808 21 6 0 -3.099397 2.671297 1.364277 22 6 0 2.405624 -1.334649 2.360995 23 6 0 -5.718569 -0.891588 -1.105088 24 6 0 3.945443 -0.568350 0.497396 25 6 0 -2.664454 3.753310 -0.371639 26 6 0 5.125022 -0.624050 1.248530 27 6 0 4.006342 -0.107691 -0.821923 28 6 0 6.332203 -0.226185 0.702669 29 6 0 5.208928 0.291804 -1.378949 30 6 0 6.379056 0.234968 -0.616907 31 6 0 7.627770 0.647607 -1.187561 32 1 0 -1.534383 -2.011841 1.025333 33 1 0 -0.367367 1.031248 1.152879 34 1 0 -1.840878 0.414378 1.931305 35 1 0 -0.152128 -2.126597 -1.698677 36 1 0 -1.796694 -2.698727 -1.361671 37 1 0 -0.410315 -3.496099 -0.604035 38 1 0 -1.061908 1.216712 -1.353993 39 1 0 -2.822818 0.065062 -2.532458 40 1 0 -5.975418 -1.444183 0.967224 41 1 0 -5.224018 -0.310132 -3.104708 42 1 0 -3.501654 2.306738 2.298587 43 1 0 3.091893 -1.375248 3.193041 44 1 0 -2.689603 4.510792 -1.142055 45 1 0 5.107734 -0.987267 2.269392 46 1 0 3.094608 -0.066096 -1.404054 47 1 0 7.240178 -0.273774 1.292396 48 1 0 5.246060 0.648901 -2.401610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621142 4.258392 6.295939 0.000000 5 N 5.098842 3.609363 6.181579 2.939057 0.000000 6 N 2.557018 5.304012 8.710258 3.123690 4.800014 7 N 5.965143 4.731233 6.519578 2.783512 1.353620 8 N 7.173624 4.977760 6.380115 4.795123 2.186329 9 N 9.344852 12.814181 15.787047 9.536460 11.060739 10 C 3.868209 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690256 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913772 14 C 3.907569 4.078739 6.383877 2.817897 5.030544 15 C 1.746420 4.122561 7.830926 3.028292 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468008 17 C 6.263104 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231389 9.970692 4.402060 5.658831 19 C 6.523386 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974322 3.823180 6.096915 4.213008 1.339807 22 C 1.715954 5.987197 10.143482 5.145485 5.886043 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611452 11.132781 5.194479 6.606798 25 C 7.101048 5.371562 6.595980 4.028464 2.091107 26 C 4.702330 8.697074 12.431398 6.561035 7.739795 27 C 4.972724 8.035816 11.077409 4.907433 6.668983 28 C 6.075434 9.970162 13.536624 7.480938 8.751603 29 C 6.288949 9.396984 12.299246 6.075931 7.816971 30 C 6.760022 10.287474 13.479586 7.274952 8.788649 31 C 8.189623 11.681926 14.744558 8.502938 10.026656 32 H 2.768344 2.316960 6.059565 3.303623 4.109160 33 H 3.302322 3.874602 7.430176 2.594446 2.073587 34 H 3.426742 2.292639 6.335064 3.354312 2.059989 35 H 4.375193 4.935865 6.942025 2.530221 5.197006 36 H 4.777785 3.898588 5.454461 3.106202 5.180179 37 H 3.805489 4.584555 7.067697 3.846045 5.941345 38 H 5.231079 4.596654 6.384622 0.976351 2.453995 39 H 6.480285 4.487371 4.492150 2.334600 3.854112 40 H 6.918756 2.572204 2.608139 5.835071 5.204722 41 H 8.358690 5.187642 2.592095 4.761304 5.444789 42 H 5.873641 3.460021 6.132816 4.887689 2.128966 43 H 2.451548 6.799487 11.102270 6.189611 6.712680 44 H 8.037832 6.371217 7.086718 4.624114 3.132391 45 H 4.431611 8.669621 12.663311 7.057681 7.992777 46 H 4.903116 7.418968 10.158656 3.976446 6.005744 47 H 6.773650 10.826319 14.527368 8.519938 9.660898 48 H 7.111389 9.874385 12.421814 6.227061 8.113364 6 7 8 9 10 6 N 0.000000 7 N 5.093212 0.000000 8 N 6.947727 2.248898 0.000000 9 N 7.609872 10.680561 12.642879 0.000000 10 C 3.224685 2.979997 4.502933 10.372243 0.000000 11 C 2.493755 4.459136 5.942732 10.045717 1.559517 12 C 3.568228 2.435994 3.608314 10.405366 1.545851 13 C 4.668200 3.413899 4.411652 11.817386 1.534907 14 C 3.027307 5.387650 7.030862 10.102384 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559134 16 C 5.508116 4.296591 4.685444 12.907893 2.568488 17 C 5.502006 3.690970 4.730441 12.220633 2.550360 18 C 1.380567 6.006301 7.749464 6.860023 4.441390 19 C 6.838261 5.214131 5.233322 14.207320 3.858552 20 C 6.834372 4.712669 5.270099 13.576146 3.841790 21 C 6.039726 2.196551 1.321868 12.233230 3.608800 22 C 2.310578 6.499939 7.949285 7.762346 4.818610 23 C 7.385861 5.360441 5.483231 14.486437 4.323989 24 C 2.459530 6.715406 8.589065 5.385711 5.549943 25 C 6.396154 1.319570 1.353749 11.705374 4.131712 26 C 3.743326 7.901451 9.662839 4.826437 6.836969 27 C 2.835622 6.502075 8.556995 4.827242 5.604636 28 C 4.877913 8.754138 10.581062 3.505928 7.933829 29 C 4.218915 7.509848 9.577920 3.506099 6.895701 30 C 5.071038 8.581748 10.544843 2.591169 7.962262 31 C 6.470540 9.713662 11.681241 1.157571 9.283562 32 H 3.325163 4.971258 6.098604 10.933563 2.140047 33 H 2.951527 2.743602 4.155592 9.429189 2.160037 34 H 4.047373 3.307180 3.916463 11.086004 2.190177 35 H 2.800501 5.296372 7.178653 9.321609 2.831436 36 H 4.063910 5.512394 6.991784 11.066405 2.771019 37 H 3.260294 6.391628 7.987811 10.147521 3.500365 38 H 3.788410 1.936382 4.070613 9.705272 1.941835 39 H 5.285138 3.541961 4.966318 11.529384 2.717360 40 H 7.564621 6.049102 5.785935 15.040512 4.718576 41 H 7.581923 5.288359 5.856418 13.996079 4.713669 42 H 6.386368 3.225862 2.150125 12.831898 4.018102 43 H 3.353033 7.361693 8.692831 7.728326 5.838061 44 H 7.104418 2.100426 2.150102 11.873712 4.966247 45 H 4.102476 8.320191 9.925649 5.627655 7.129281 46 H 2.456161 5.747445 7.889003 5.644797 4.820560 47 H 5.842588 9.707853 11.458226 3.488538 8.913237 48 H 4.847530 7.635424 9.765492 3.488565 7.219194 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818638 4.482314 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677313 4.447543 5.913082 4.281668 2.220235 19 C 4.428747 4.394622 2.447022 4.838486 5.817751 20 C 4.743183 4.798095 2.435651 4.690819 6.173752 21 C 4.908803 2.534343 3.634424 6.131018 5.437113 22 C 3.915862 4.591311 6.199820 4.752888 2.436930 23 C 5.063108 5.076351 2.789100 5.180198 6.522414 24 C 4.944727 5.565192 7.049317 5.337735 3.586703 25 C 5.647762 3.482865 4.230567 6.577860 6.158294 26 C 6.169478 6.707344 8.342670 6.602222 4.727624 27 C 5.224437 5.801332 7.058308 5.391862 4.123072 28 C 7.360381 7.830121 9.444389 7.679139 5.974444 29 C 6.585158 7.066724 8.326645 6.662294 5.506886 30 C 7.541999 7.989998 9.440537 7.708094 6.303167 31 C 8.921024 9.314697 10.743314 9.019273 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124235 35 H 2.166123 4.184944 3.545953 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781753 3.762084 39 H 3.769772 3.874665 2.128794 3.657341 4.961788 40 H 5.135174 5.076603 3.422168 5.610731 6.452107 41 H 5.629616 5.706792 3.420859 5.400958 7.035449 42 H 5.100017 2.872167 3.948736 6.410287 5.617550 43 H 4.949695 5.471043 7.202027 5.791727 3.495944 44 H 6.495764 4.466434 5.026138 7.293368 6.997885 45 H 6.352802 6.890001 8.610550 6.900623 4.854693 46 H 4.573724 5.193834 6.211212 4.641279 3.716933 47 H 8.298171 8.735682 10.428526 8.649606 6.869484 48 H 7.048104 7.490991 8.572906 6.996047 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828710 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770538 4.311572 6.817381 4.527909 4.993311 22 C 6.655313 7.304536 1.365202 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809537 1.474491 9.261415 9.175915 25 C 4.891860 4.334076 7.260535 5.559529 5.060131 26 C 9.121516 9.165384 2.508653 10.484641 10.527536 27 C 8.106986 7.588390 2.483274 9.410395 8.960098 28 C 10.315357 10.158976 3.777490 11.672005 11.535151 29 C 9.426494 8.755982 3.761400 10.713399 10.118210 30 C 10.455556 9.979253 4.268880 11.779446 11.353153 31 C 11.805014 11.200676 5.702461 13.114972 12.565614 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627319 5.458383 5.741182 34 H 2.885647 4.120915 4.780949 4.156785 5.109399 35 H 4.551905 3.852928 4.097884 5.573257 5.002613 36 H 3.361477 3.016063 5.347726 4.144474 3.856217 37 H 4.532272 4.639143 4.297094 5.493848 5.581735 38 H 4.018288 2.897634 4.945042 5.073154 4.216857 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711084 4.810485 7.082721 4.396811 5.373113 43 H 7.574992 8.343801 2.209195 8.910948 9.590540 44 H 5.775756 4.881629 7.971035 6.339222 5.513373 45 H 9.244665 9.555649 2.738131 10.608528 10.890624 46 H 7.344176 6.628523 2.670667 8.604233 7.990013 47 H 11.246488 11.188682 4.651205 12.611125 12.563067 48 H 9.763963 8.836361 4.628265 10.997774 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064778 8.843786 0.000000 24 C 7.802343 2.535992 9.801304 0.000000 25 C 2.091251 7.685070 5.607196 7.944980 0.000000 26 C 8.860800 3.022856 11.099305 1.399540 9.080868 27 C 7.936861 3.768115 9.760562 1.398756 7.720725 28 C 9.888792 4.404175 12.203764 2.419884 9.895977 29 C 9.067278 4.948843 10.994800 2.420110 8.659495 30 C 9.985082 5.207664 12.159770 2.794542 9.706903 31 C 11.210678 6.617583 13.435055 4.228140 10.781512 32 H 4.949336 4.215001 4.827119 5.691298 6.038671 33 H 3.193499 3.840116 6.118094 4.646364 3.874324 34 H 2.645576 4.612646 5.095264 6.041801 4.138875 35 H 6.409981 4.863148 5.732614 4.903157 6.530399 36 H 6.161573 5.777407 4.325817 6.400530 6.584979 37 H 7.010149 4.625233 5.933978 5.362601 7.595333 38 H 3.695425 5.686330 5.117751 5.629179 3.157135 39 H 4.696115 7.296689 3.367186 7.442485 4.277545 40 H 5.036499 8.496849 2.160049 9.970521 6.306264 41 H 5.777088 9.441131 2.140363 9.854990 5.525630 42 H 1.080579 6.939706 5.170010 8.183500 3.150172 43 H 7.619119 1.079313 9.814891 2.940431 8.493797 44 H 3.135821 8.508929 6.193683 8.515241 1.080719 45 H 9.031131 2.725888 11.340420 2.160181 9.479189 46 H 7.315919 4.032309 8.856801 2.142823 6.987169 47 H 10.751066 5.063623 13.193133 3.402070 10.820728 48 H 9.376494 5.889394 11.147967 3.402579 8.736955 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143108 8.073156 7.520612 8.388541 33 H 5.737203 4.932175 6.831403 6.168630 7.020002 34 H 7.075894 6.484042 8.289700 7.789260 8.607723 35 H 6.228321 4.705056 7.171093 5.889976 7.028768 36 H 7.682942 6.378090 8.743794 7.617239 8.718036 37 H 6.505430 5.570965 7.606666 6.820894 7.747038 38 H 6.959859 5.265387 7.809270 6.338728 7.541556 39 H 8.828301 7.042244 9.714179 8.117324 9.400675 40 H 11.134250 10.228528 12.370572 11.558883 12.568296 41 H 11.231734 9.510606 12.167555 10.591833 11.879293 42 H 9.171242 8.481571 10.279465 9.667393 10.508129 43 H 2.911878 4.308463 4.245221 5.306976 5.283364 44 H 9.651418 8.140550 10.355431 8.957834 10.039872 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339488 3.261684 0.000000 34 H 9.971811 2.607924 1.776995 0.000000 35 H 8.275521 3.056800 4.260244 4.741856 0.000000 36 H 10.002439 2.497681 4.720027 4.531784 1.773557 37 H 9.062097 2.474145 4.856487 4.875069 1.772128 38 H 8.709884 4.038313 2.607909 3.470405 3.481985 39 H 10.552862 4.316418 4.532600 4.583820 3.554032 40 H 13.930736 4.477544 6.132900 4.634449 6.440763 41 H 13.029242 5.793656 6.596468 6.109989 5.567812 42 H 11.780069 4.913395 3.572573 2.544425 6.844844 43 H 6.622371 5.148461 4.681876 5.396941 5.917525 44 H 11.017008 6.969709 4.771450 5.191000 7.127660 45 H 4.579729 6.834849 5.941190 7.096628 6.686538 46 H 4.594104 5.578118 4.441547 5.976161 3.856652 47 H 2.673828 8.949029 7.719928 9.129477 8.186920 48 H 2.673286 8.049714 6.655160 8.309865 6.110477 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816389 0.000000 39 H 3.172097 4.713900 2.411613 0.000000 40 H 4.945641 6.135926 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766488 2.496798 4.293170 42 H 6.431101 7.187107 4.525689 5.368885 4.686303 43 H 6.811409 5.584019 6.681904 8.357011 9.336763 44 H 7.267922 8.342358 3.680391 4.659988 7.120910 45 H 7.986542 6.708181 7.486717 9.330531 11.168736 46 H 5.554943 4.968847 4.350256 6.025482 9.475624 47 H 9.725715 8.515273 8.840224 10.770710 13.271306 48 H 7.866923 7.239260 6.419531 8.091031 11.901748 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485728 7.604731 0.000000 44 H 5.789349 4.165970 9.320098 0.000000 45 H 11.665528 9.218074 2.251060 10.132379 0.000000 46 H 8.494193 7.927835 4.779871 7.380626 4.288990 47 H 13.217111 11.093170 4.694035 11.288011 2.451716 48 H 10.537391 10.067909 6.327538 8.914900 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714560777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2014 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2299 2162. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000712 -0.000003537 -0.000002528 2 9 0.000000497 -0.000002524 -0.000000513 3 9 -0.000000334 0.000001678 0.000000486 4 8 -0.000000351 0.000001680 0.000000693 5 7 0.000000176 -0.000001104 0.000003396 6 7 0.000000226 -0.000000297 -0.000001692 7 7 -0.000000280 0.000000525 0.000004405 8 7 0.000000105 -0.000001003 0.000006101 9 7 -0.000000487 0.000002518 -0.000000823 10 6 0.000000002 0.000000128 0.000000260 11 6 0.000000155 -0.000000396 -0.000001788 12 6 0.000000231 -0.000001407 0.000001594 13 6 -0.000000074 0.000000549 0.000000257 14 6 -0.000000155 0.000001210 -0.000003163 15 6 0.000000171 -0.000001262 -0.000001831 16 6 0.000000123 -0.000000845 0.000000127 17 6 -0.000000489 0.000002304 0.000000649 18 6 0.000000362 -0.000001393 -0.000001955 19 6 0.000000073 -0.000000459 -0.000000031 20 6 -0.000000608 0.000002684 0.000000803 21 6 0.000000318 -0.000002065 0.000004674 22 6 0.000000704 -0.000003185 -0.000002418 23 6 -0.000000208 0.000001327 0.000000377 24 6 0.000000127 -0.000000595 -0.000001708 25 6 -0.000000204 0.000000326 0.000006060 26 6 0.000000285 -0.000001601 -0.000002161 27 6 -0.000000229 0.000001218 -0.000001003 28 6 0.000000197 -0.000000837 -0.000001818 29 6 -0.000000432 0.000002058 -0.000000893 30 6 -0.000000200 0.000001019 -0.000001243 31 6 -0.000000236 0.000001877 -0.000001068 32 1 0.000000338 -0.000001489 -0.000002235 33 1 0.000000281 -0.000001636 0.000001645 34 1 0.000000493 -0.000002768 0.000001191 35 1 -0.000000379 0.000002309 -0.000002771 36 1 -0.000000280 0.000001788 -0.000003119 37 1 -0.000000048 0.000000789 -0.000004582 38 1 -0.000000392 0.000001829 0.000002084 39 1 -0.000000660 0.000003370 0.000000965 40 1 0.000000307 -0.000001550 -0.000000276 41 1 -0.000000806 0.000004078 0.000001097 42 1 0.000000506 -0.000003324 0.000004297 43 1 0.000000896 -0.000004326 -0.000002601 44 1 -0.000000446 0.000001446 0.000007058 45 1 0.000000651 -0.000003014 -0.000002605 46 1 -0.000000362 0.000002024 -0.000000799 47 1 0.000000374 -0.000001592 -0.000002199 48 1 -0.000000650 0.000003474 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007058 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000036 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.27D-11 DEPred=-6.27D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.79348855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74150 0.25850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 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D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.971141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737052 2.564739 2 9 0 -3.544780 -1.107369 1.738454 3 9 0 -7.011337 -1.099636 -1.401431 4 8 0 -0.866042 0.263497 -1.274683 5 7 0 -2.120271 2.042331 0.700340 6 7 0 1.542527 -1.025594 0.240071 7 7 0 -1.828662 2.733632 -0.426315 8 7 0 -3.467610 3.764074 0.718055 9 7 0 8.636040 0.981126 -1.648130 10 6 0 -1.556168 -0.220553 -0.145396 11 6 0 -0.890701 -1.571301 0.260468 12 6 0 -1.423966 0.804107 1.004495 13 6 0 -3.034903 -0.459608 -0.480262 14 6 0 -0.808297 -2.532550 -0.929248 15 6 0 0.475833 -1.395604 0.874110 16 6 0 -3.959173 -0.888796 0.467913 17 6 0 -3.520964 -0.258236 -1.770971 18 6 0 2.648814 -0.981795 1.064799 19 6 0 -5.295035 -1.111728 0.193878 20 6 0 -4.854966 -0.468478 -2.098806 21 6 0 -3.099391 2.671300 1.364271 22 6 0 2.405623 -1.334653 2.360995 23 6 0 -5.718571 -0.891587 -1.105084 24 6 0 3.945441 -0.568350 0.497397 25 6 0 -2.664447 3.753309 -0.371646 26 6 0 5.125022 -0.624060 1.248527 27 6 0 4.006338 -0.107677 -0.821917 28 6 0 6.332203 -0.226192 0.702667 29 6 0 5.208923 0.291820 -1.378942 30 6 0 6.379053 0.234974 -0.616904 31 6 0 7.627766 0.647616 -1.187558 32 1 0 -1.534384 -2.011842 1.025334 33 1 0 -0.367365 1.031245 1.152875 34 1 0 -1.840877 0.414380 1.931302 35 1 0 -0.152129 -2.126603 -1.698675 36 1 0 -1.796696 -2.698731 -1.361669 37 1 0 -0.410318 -3.496104 -0.604031 38 1 0 -1.061907 1.216706 -1.353997 39 1 0 -2.822819 0.065057 -2.532458 40 1 0 -5.975418 -1.444179 0.967229 41 1 0 -5.224020 -0.310134 -3.104705 42 1 0 -3.501648 2.306744 2.298583 43 1 0 3.091893 -1.375252 3.193041 44 1 0 -2.689594 4.510790 -1.142064 45 1 0 5.107736 -0.987288 2.269385 46 1 0 3.094602 -0.066075 -1.404046 47 1 0 7.240179 -0.273789 1.292391 48 1 0 5.246053 0.648928 -2.401601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621144 4.258392 6.295939 0.000000 5 N 5.098844 3.609365 6.181579 2.939057 0.000000 6 N 2.557018 5.304011 8.710258 3.123689 4.800010 7 N 5.965145 4.731234 6.519579 2.783511 1.353620 8 N 7.173627 4.977763 6.380117 4.795122 2.186329 9 N 9.344852 12.814177 15.787047 9.536457 11.060728 10 C 3.868210 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690259 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907567 4.078739 6.383878 2.817897 5.030543 15 C 1.746420 4.122560 7.830926 3.028293 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468009 17 C 6.263105 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231387 9.970692 4.402060 5.658828 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974325 3.823182 6.096917 4.213008 1.339807 22 C 1.715954 5.987195 10.143482 5.145486 5.886043 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611450 11.132780 5.194478 6.606792 25 C 7.101051 5.371564 6.595982 4.028464 2.091107 26 C 4.702330 8.697073 12.431398 6.561036 7.739795 27 C 4.972724 8.035811 11.077408 4.907428 6.668968 28 C 6.075434 9.970161 13.536624 7.480938 8.751600 29 C 6.288948 9.396979 12.299245 6.075926 7.816955 30 C 6.760021 10.287471 13.479585 7.274949 8.788639 31 C 8.189623 11.681922 14.744557 8.502935 10.026645 32 H 2.768344 2.316960 6.059564 3.303623 4.109161 33 H 3.302325 3.874602 7.430175 2.594447 2.073587 34 H 3.426745 2.292639 6.335062 3.354312 2.059989 35 H 4.375191 4.935866 6.942028 2.530221 5.197005 36 H 4.777784 3.898589 5.454463 3.106200 5.180178 37 H 3.805487 4.584555 7.067698 3.846044 5.941345 38 H 5.231081 4.596655 6.384623 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334600 3.854111 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761304 5.444788 42 H 5.873645 3.460024 6.132816 4.887689 2.128966 43 H 2.451548 6.799486 11.102270 6.189613 6.712681 44 H 8.037834 6.371219 7.086720 4.624114 3.132391 45 H 4.431610 8.669621 12.663311 7.057684 7.992783 46 H 4.903115 7.418962 10.158655 3.976437 6.005724 47 H 6.773650 10.826318 14.527368 8.519939 9.660899 48 H 7.111389 9.874380 12.421812 6.227054 8.113343 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609872 10.680548 12.642863 0.000000 10 C 3.224684 2.979996 4.502933 10.372240 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568225 2.435994 3.608314 10.405358 1.545851 13 C 4.668200 3.413900 4.411653 11.817384 1.534907 14 C 3.027309 5.387649 7.030862 10.102387 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508115 4.296593 4.685446 12.907891 2.568488 17 C 5.502006 3.690970 4.730441 12.220632 2.550360 18 C 1.380567 6.006298 7.749461 6.860023 4.441389 19 C 6.838260 5.214132 5.233325 14.207318 3.858552 20 C 6.834372 4.712669 5.270100 13.576145 3.841790 21 C 6.039723 2.196551 1.321868 12.233217 3.608801 22 C 2.310578 6.499939 7.949285 7.762346 4.818610 23 C 7.385861 5.360441 5.483233 14.486435 4.323990 24 C 2.459530 6.715400 8.589057 5.385711 5.549941 25 C 6.396150 1.319570 1.353749 11.705358 4.131712 26 C 3.743326 7.901451 9.662838 4.826437 6.836969 27 C 2.835622 6.502058 8.556977 4.827242 5.604631 28 C 4.877913 8.754135 10.581058 3.505928 7.933828 29 C 4.218915 7.509831 9.577900 3.506099 6.895696 30 C 5.071038 8.581737 10.544830 2.591169 7.962259 31 C 6.470541 9.713650 11.681226 1.157571 9.283559 32 H 3.325163 4.971259 6.098605 10.933563 2.140047 33 H 2.951523 2.743602 4.155591 9.429180 2.160037 34 H 4.047370 3.307180 3.916463 11.085997 2.190176 35 H 2.800502 5.296371 7.178654 9.321612 2.831436 36 H 4.063911 5.512393 6.991785 11.066409 2.771018 37 H 3.260296 6.391627 7.987811 10.147528 3.500365 38 H 3.788408 1.936381 4.070613 9.705266 1.941835 39 H 5.285138 3.541960 4.966318 11.529383 2.717360 40 H 7.564620 6.049104 5.785939 15.040509 4.718577 41 H 7.581924 5.288359 5.856419 13.996079 4.713669 42 H 6.386364 3.225862 2.150125 12.831886 4.018103 43 H 3.353033 7.361694 8.692830 7.728326 5.838062 44 H 7.104414 2.100426 2.150102 11.873695 4.966247 45 H 4.102475 8.320197 9.925655 5.627656 7.129283 46 H 2.456162 5.747421 7.888978 5.644797 4.820553 47 H 5.842588 9.707854 11.458226 3.488539 8.913237 48 H 4.847531 7.635401 9.765465 3.488565 7.219188 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818639 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447541 5.913082 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838488 5.817751 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908804 2.534343 3.634425 6.131019 5.437113 22 C 3.915862 4.591311 6.199820 4.752888 2.436930 23 C 5.063109 5.076350 2.789100 5.180199 6.522414 24 C 4.944727 5.565188 7.049316 5.337736 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169478 6.707344 8.342670 6.602221 4.727624 27 C 5.224437 5.801321 7.058304 5.391868 4.123072 28 C 7.360380 7.830119 9.444389 7.679139 5.974444 29 C 6.585158 7.066713 8.326641 6.662300 5.506886 30 C 7.541999 7.989991 9.440535 7.708097 6.303167 31 C 8.921024 9.314690 10.743311 9.019277 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584239 34 H 2.763593 1.088427 2.829345 4.234780 3.124235 35 H 2.166123 4.184944 3.545954 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781753 3.762084 39 H 3.769773 3.874664 2.128794 3.657342 4.961789 40 H 5.135175 5.076603 3.422168 5.610732 6.452106 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100018 2.872167 3.948737 6.410288 5.617549 43 H 4.949695 5.471044 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997885 45 H 6.352800 6.890005 8.610551 6.900619 4.854692 46 H 4.573725 5.193818 6.211207 4.641289 3.716934 47 H 8.298170 8.735683 10.428526 8.649604 6.869484 48 H 7.048105 7.490976 8.572901 6.996055 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770540 4.311572 6.817378 4.527911 4.993311 22 C 6.655312 7.304536 1.365202 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809537 1.474491 9.261414 9.175915 25 C 4.891862 4.334077 7.260532 5.559532 5.060132 26 C 9.121516 9.165384 2.508653 10.484641 10.527536 27 C 8.106983 7.588388 2.483274 9.410393 8.960097 28 C 10.315356 10.158976 3.777489 11.672005 11.535151 29 C 9.426490 8.755980 3.761400 10.713396 10.118208 30 C 10.455554 9.979252 4.268880 11.779444 11.353153 31 C 11.805012 11.200675 5.702461 13.114970 12.565614 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627316 5.458383 5.741182 34 H 2.885646 4.120914 4.780947 4.156784 5.109398 35 H 4.551906 3.852930 4.097884 5.573258 5.002616 36 H 3.361479 3.016064 5.347726 4.144476 3.856218 37 H 4.532272 4.639144 4.297096 5.493848 5.581736 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711085 4.810485 7.082718 4.396813 5.373114 43 H 7.574992 8.343801 2.209195 8.910948 9.590541 44 H 5.775759 4.881630 7.971031 6.339224 5.513374 45 H 9.244666 9.555651 2.738130 10.608528 10.890625 46 H 7.344171 6.628520 2.670667 8.604229 7.990010 47 H 11.246488 11.188683 4.651205 12.611125 12.563068 48 H 9.763959 8.836358 4.628265 10.997770 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064779 8.843785 0.000000 24 C 7.802337 2.535992 9.801304 0.000000 25 C 2.091251 7.685069 5.607197 7.944972 0.000000 26 C 8.860799 3.022856 11.099305 1.399540 9.080867 27 C 7.936845 3.768114 9.760561 1.398756 7.720707 28 C 9.888788 4.404175 12.203764 2.419884 9.895973 29 C 9.067261 4.948842 10.994798 2.420110 8.659475 30 C 9.985071 5.207664 12.159769 2.794542 9.706890 31 C 11.210666 6.617582 13.435054 4.228140 10.781497 32 H 4.949338 4.215001 4.827118 5.691298 6.038672 33 H 3.193499 3.840116 6.118094 4.646359 3.874323 34 H 2.645576 4.612647 5.095263 6.041797 4.138875 35 H 6.409981 4.863147 5.732616 4.903158 6.530399 36 H 6.161574 5.777407 4.325818 6.400531 6.584979 37 H 7.010150 4.625233 5.933979 5.362604 7.595333 38 H 3.695425 5.686331 5.117752 5.629175 3.157135 39 H 4.696115 7.296690 3.367186 7.442485 4.277545 40 H 5.036501 8.496849 2.160049 9.970520 6.306266 41 H 5.777088 9.441132 2.140363 9.854991 5.525631 42 H 1.080579 6.939706 5.170011 8.183494 3.150172 43 H 7.619119 1.079313 9.814891 2.940431 8.493796 44 H 3.135821 8.508929 6.193686 8.515233 1.080719 45 H 9.031137 2.725889 11.340420 2.160181 9.479195 46 H 7.315897 4.032309 8.856798 2.142823 6.987144 47 H 10.751066 5.063623 13.193133 3.402070 10.820728 48 H 9.376471 5.889393 11.147965 3.402579 8.736928 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143108 8.073156 7.520612 8.388541 33 H 5.737203 4.932162 6.831401 6.168617 7.019994 34 H 7.075895 6.484032 8.289699 7.789251 8.607717 35 H 6.228319 4.705062 7.171092 5.889981 7.028771 36 H 7.682940 6.378095 8.743794 7.617244 8.718038 37 H 6.505428 5.570974 7.606666 6.820904 7.747043 38 H 6.959859 5.265378 7.809268 6.338718 7.541551 39 H 8.828302 7.042242 9.714180 8.117322 9.400675 40 H 11.134249 10.228525 12.370570 11.558880 12.568293 41 H 11.231735 9.510606 12.167556 10.591833 11.879293 42 H 9.171242 8.481557 10.279462 9.667376 10.508119 43 H 2.911878 4.308462 4.245221 5.306975 5.283364 44 H 9.651417 8.140531 10.355426 8.957812 10.039859 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339479 3.261684 0.000000 34 H 9.971805 2.607924 1.776995 0.000000 35 H 8.275524 3.056800 4.260243 4.741855 0.000000 36 H 10.002442 2.497681 4.720026 4.531784 1.773557 37 H 9.062103 2.474144 4.856486 4.875069 1.772128 38 H 8.709878 4.038313 2.607909 3.470405 3.481984 39 H 10.552861 4.316418 4.532600 4.583819 3.554034 40 H 13.930734 4.477544 6.132900 4.634448 6.440764 41 H 13.029242 5.793656 6.596468 6.109988 5.567815 42 H 11.780057 4.913397 3.572573 2.544425 6.844845 43 H 6.622370 5.148461 4.681877 5.396942 5.917524 44 H 11.016992 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834847 5.941195 7.096633 6.686532 46 H 4.594104 5.578119 4.441528 5.976147 3.856663 47 H 2.673828 8.949029 7.719929 9.129478 8.186917 48 H 2.673286 8.049715 6.655143 8.309852 6.110486 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945643 6.135927 6.050702 4.946158 0.000000 41 H 4.526601 6.290907 4.766488 2.496798 4.293170 42 H 6.431103 7.187109 4.525689 5.368885 4.686305 43 H 6.811409 5.584018 6.681905 8.357013 9.336762 44 H 7.267922 8.342358 3.680390 4.659988 7.120913 45 H 7.986537 6.708174 7.486720 9.330533 11.168736 46 H 5.554951 4.968862 4.350241 6.025479 9.475621 47 H 9.725713 8.515271 8.840225 10.770712 13.271306 48 H 7.866930 7.239273 6.419517 8.091028 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485729 7.604731 0.000000 44 H 5.789350 4.165970 9.320098 0.000000 45 H 11.665529 9.218080 2.251062 10.132385 0.000000 46 H 8.494192 7.927815 4.779870 7.380600 4.288990 47 H 13.217112 11.093171 4.694036 11.288010 2.451716 48 H 10.537390 10.067888 6.327537 8.914871 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715951230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000757 -0.000003532 -0.000002488 2 9 0.000000499 -0.000002536 -0.000000463 3 9 -0.000000338 0.000001669 0.000000476 4 8 -0.000000361 0.000001694 0.000000719 5 7 0.000000121 -0.000001059 0.000003509 6 7 0.000000085 -0.000000329 -0.000001721 7 7 -0.000000181 0.000000507 0.000004388 8 7 0.000000066 -0.000001127 0.000006218 9 7 -0.000000379 0.000002531 -0.000000874 10 6 -0.000000026 0.000000118 0.000000231 11 6 0.000000135 -0.000000430 -0.000001812 12 6 0.000000242 -0.000001450 0.000001607 13 6 -0.000000113 0.000000539 0.000000291 14 6 -0.000000167 0.000001227 -0.000003146 15 6 0.000000264 -0.000001199 -0.000001911 16 6 0.000000158 -0.000000804 -0.000000054 17 6 -0.000000447 0.000002302 0.000000726 18 6 0.000000300 -0.000001415 -0.000001933 19 6 0.000000107 -0.000000471 0.000000012 20 6 -0.000000545 0.000002705 0.000000769 21 6 0.000000288 -0.000002012 0.000004617 22 6 0.000000671 -0.000003197 -0.000002329 23 6 -0.000000267 0.000001311 0.000000416 24 6 0.000000149 -0.000000588 -0.000001720 25 6 -0.000000229 0.000000400 0.000006003 26 6 0.000000402 -0.000001554 -0.000002093 27 6 -0.000000188 0.000001226 -0.000001131 28 6 0.000000217 -0.000000726 -0.000001999 29 6 -0.000000249 0.000002011 -0.000000818 30 6 -0.000000107 0.000001036 -0.000001287 31 6 -0.000000609 0.000001770 -0.000000897 32 1 0.000000341 -0.000001493 -0.000002247 33 1 0.000000273 -0.000001624 0.000001639 34 1 0.000000509 -0.000002749 0.000001182 35 1 -0.000000383 0.000002305 -0.000002767 36 1 -0.000000275 0.000001786 -0.000003117 37 1 -0.000000045 0.000000788 -0.000004586 38 1 -0.000000395 0.000001798 0.000002082 39 1 -0.000000677 0.000003372 0.000000963 40 1 0.000000305 -0.000001558 -0.000000277 41 1 -0.000000815 0.000004080 0.000001087 42 1 0.000000541 -0.000003310 0.000004224 43 1 0.000000900 -0.000004329 -0.000002594 44 1 -0.000000445 0.000001456 0.000007051 45 1 0.000000630 -0.000002967 -0.000002582 46 1 -0.000000380 0.000001978 -0.000000806 47 1 0.000000328 -0.000001555 -0.000002183 48 1 -0.000000665 0.000003406 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007051 RMS 0.000001919 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 0.000000041 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 0.00D+00 DEPred=-5.97D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.15D-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 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.43674624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44566 0.55434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 0.00000 -0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 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0.00000 0.00000 0.00492 D25 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 -0.00000 0.00000 0.00632 D27 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D28 -0.00713 0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D29 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D30 -0.91609 -0.00000 -0.00000 0.00000 -0.00000 -0.91609 D31 1.25361 -0.00000 -0.00000 0.00000 -0.00000 1.25361 D32 -2.98165 -0.00000 -0.00000 0.00000 -0.00000 -2.98165 D33 -2.98550 -0.00000 -0.00000 -0.00000 -0.00000 -2.98550 D34 -0.81580 -0.00000 -0.00000 -0.00000 -0.00000 -0.81580 D35 1.23213 -0.00000 -0.00000 -0.00000 -0.00000 1.23213 D36 1.17730 -0.00000 -0.00000 -0.00000 -0.00000 1.17730 D37 -2.93619 0.00000 -0.00000 0.00000 -0.00000 -2.93619 D38 -0.88826 -0.00000 -0.00000 0.00000 -0.00000 -0.88826 D39 1.16604 0.00000 0.00000 -0.00000 -0.00000 1.16604 D40 -0.92014 -0.00000 0.00000 -0.00000 -0.00000 -0.92014 D41 -3.02202 0.00000 0.00000 -0.00000 -0.00000 -3.02202 D42 -3.06685 0.00000 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0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 0.00000 -0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D86 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13402 D87 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D88 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D89 -3.03541 -0.00000 -0.00001 -0.00000 -0.00001 -3.03541 D90 0.10678 -0.00000 -0.00001 -0.00000 -0.00001 0.10678 D91 0.11099 -0.00000 -0.00001 -0.00000 -0.00001 0.11098 D92 -3.03001 -0.00000 -0.00001 -0.00000 -0.00001 -3.03001 D93 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 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D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.811498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737048 2.564739 2 9 0 -3.544780 -1.107372 1.738453 3 9 0 -7.011336 -1.099638 -1.401434 4 8 0 -0.866042 0.263500 -1.274681 5 7 0 -2.120273 2.042331 0.700343 6 7 0 1.542528 -1.025593 0.240070 7 7 0 -1.828665 2.733634 -0.426312 8 7 0 -3.467612 3.764074 0.718060 9 7 0 8.636043 0.981118 -1.648133 10 6 0 -1.556169 -0.220551 -0.145395 11 6 0 -0.890701 -1.571300 0.260467 12 6 0 -1.423968 0.804107 1.004497 13 6 0 -3.034904 -0.459608 -0.480262 14 6 0 -0.808296 -2.532548 -0.929249 15 6 0 0.475834 -1.395603 0.874110 16 6 0 -3.959173 -0.888798 0.467912 17 6 0 -3.520963 -0.258234 -1.770972 18 6 0 2.648814 -0.981793 1.064799 19 6 0 -5.295035 -1.111731 0.193875 20 6 0 -4.854966 -0.468477 -2.098807 21 6 0 -3.099393 2.671299 1.364275 22 6 0 2.405623 -1.334650 2.360995 23 6 0 -5.718570 -0.891589 -1.105086 24 6 0 3.945442 -0.568350 0.497397 25 6 0 -2.664450 3.753310 -0.371642 26 6 0 5.125022 -0.624054 1.248529 27 6 0 4.006340 -0.107685 -0.821920 28 6 0 6.332203 -0.226188 0.702669 29 6 0 5.208926 0.291811 -1.378946 30 6 0 6.379055 0.234971 -0.616906 31 6 0 7.627768 0.647610 -1.187560 32 1 0 -1.534384 -2.011842 1.025333 33 1 0 -0.367367 1.031246 1.152878 34 1 0 -1.840879 0.414379 1.931304 35 1 0 -0.152128 -2.126599 -1.698676 36 1 0 -1.796695 -2.698729 -1.361671 37 1 0 -0.410316 -3.496101 -0.604034 38 1 0 -1.061908 1.216709 -1.353994 39 1 0 -2.822819 0.065061 -2.532458 40 1 0 -5.975418 -1.444184 0.967226 41 1 0 -5.224019 -0.310132 -3.104706 42 1 0 -3.501651 2.306742 2.298586 43 1 0 3.091893 -1.375249 3.193041 44 1 0 -2.689598 4.510792 -1.142059 45 1 0 5.107735 -0.987275 2.269389 46 1 0 3.094606 -0.066087 -1.404051 47 1 0 7.240178 -0.273780 1.292394 48 1 0 5.246057 0.648911 -2.401607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621143 4.258392 6.295939 0.000000 5 N 5.098842 3.609365 6.181580 2.939057 0.000000 6 N 2.557018 5.304011 8.710258 3.123690 4.800012 7 N 5.965143 4.731234 6.519579 2.783511 1.353620 8 N 7.173625 4.977765 6.380120 4.795123 2.186329 9 N 9.344852 12.814179 15.787047 9.536459 11.060734 10 C 3.868209 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690257 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913773 14 C 3.907568 4.078738 6.383877 2.817897 5.030544 15 C 1.746420 4.122560 7.830926 3.028293 4.311537 16 C 5.224232 1.354168 3.585332 3.732543 3.468010 17 C 6.263105 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231388 9.970692 4.402061 5.658830 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974323 3.823184 6.096919 4.213009 1.339807 22 C 1.715954 5.987196 10.143482 5.145485 5.886043 23 C 7.484980 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611451 11.132781 5.194479 6.606795 25 C 7.101048 5.371565 6.595984 4.028464 2.091107 26 C 4.702330 8.697073 12.431398 6.561036 7.739794 27 C 4.972724 8.035814 11.077409 4.907431 6.668977 28 C 6.075434 9.970162 13.536624 7.480938 8.751602 29 C 6.288949 9.396982 12.299246 6.075929 7.816965 30 C 6.760022 10.287473 13.479586 7.274951 8.788645 31 C 8.189623 11.681924 14.744558 8.502937 10.026651 32 H 2.768344 2.316959 6.059565 3.303623 4.109161 33 H 3.302322 3.874602 7.430176 2.594447 2.073587 34 H 3.426744 2.292639 6.335062 3.354312 2.059989 35 H 4.375193 4.935865 6.942026 2.530221 5.197005 36 H 4.777784 3.898587 5.454461 3.106201 5.180179 37 H 3.805489 4.584554 7.067698 3.846044 5.941345 38 H 5.231080 4.596655 6.384623 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854111 40 H 6.918755 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761304 5.444788 42 H 5.873643 3.460027 6.132819 4.887689 2.128966 43 H 2.451548 6.799486 11.102270 6.189612 6.712680 44 H 8.037832 6.371220 7.086722 4.624114 3.132391 45 H 4.431611 8.669621 12.663311 7.057682 7.992779 46 H 4.903116 7.418965 10.158656 3.976443 6.005736 47 H 6.773650 10.826319 14.527368 8.519939 9.660898 48 H 7.111389 9.874383 12.421814 6.227059 8.113356 6 7 8 9 10 6 N 0.000000 7 N 5.093210 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609872 10.680555 12.642871 0.000000 10 C 3.224685 2.979996 4.502934 10.372242 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568227 2.435994 3.608314 10.405364 1.545851 13 C 4.668200 3.413900 4.411655 11.817385 1.534907 14 C 3.027308 5.387649 7.030863 10.102385 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508115 4.296593 4.685448 12.907892 2.568488 17 C 5.502006 3.690970 4.730442 12.220633 2.550360 18 C 1.380567 6.006299 7.749462 6.860023 4.441389 19 C 6.838261 5.214132 5.233327 14.207319 3.858552 20 C 6.834373 4.712669 5.270102 13.576146 3.841790 21 C 6.039725 2.196551 1.321868 12.233224 3.608801 22 C 2.310578 6.499939 7.949284 7.762346 4.818610 23 C 7.385861 5.360441 5.483235 14.486436 4.323990 24 C 2.459530 6.715403 8.589061 5.385711 5.549943 25 C 6.396152 1.319570 1.353749 11.705366 4.131713 26 C 3.743326 7.901450 9.662837 4.826437 6.836969 27 C 2.835622 6.502068 8.556987 4.827242 5.604635 28 C 4.877913 8.754136 10.581059 3.505928 7.933829 29 C 4.218915 7.509841 9.577911 3.506099 6.895700 30 C 5.071038 8.581743 10.544836 2.591169 7.962261 31 C 6.470540 9.713657 11.681233 1.157571 9.283561 32 H 3.325163 4.971258 6.098606 10.933563 2.140047 33 H 2.951525 2.743603 4.155591 9.429186 2.160037 34 H 4.047373 3.307180 3.916463 11.086002 2.190176 35 H 2.800502 5.296371 7.178654 9.321610 2.831436 36 H 4.063910 5.512393 6.991785 11.066406 2.771018 37 H 3.260294 6.391627 7.987812 10.147524 3.500365 38 H 3.788409 1.936381 4.070613 9.705270 1.941835 39 H 5.285138 3.541959 4.966319 11.529385 2.717360 40 H 7.564620 6.049104 5.785941 15.040511 4.718577 41 H 7.581924 5.288359 5.856420 13.996080 4.713669 42 H 6.386367 3.225862 2.150125 12.831893 4.018104 43 H 3.353033 7.361693 8.692829 7.728326 5.838061 44 H 7.104415 2.100426 2.150102 11.873704 4.966247 45 H 4.102476 8.320193 9.925649 5.627655 7.129282 46 H 2.456162 5.747435 7.888992 5.644797 4.820558 47 H 5.842588 9.707853 11.458224 3.488538 8.913237 48 H 4.847531 7.635415 9.765480 3.488565 7.219192 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818638 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447542 5.913082 4.281668 2.220235 19 C 4.428746 4.394622 2.447022 4.838486 5.817751 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908804 2.534343 3.634426 6.131020 5.437113 22 C 3.915862 4.591311 6.199820 4.752888 2.436930 23 C 5.063108 5.076351 2.789100 5.180198 6.522414 24 C 4.944727 5.565191 7.049317 5.337735 3.586703 25 C 5.647762 3.482865 4.230568 6.577860 6.158293 26 C 6.169478 6.707344 8.342670 6.602222 4.727624 27 C 5.224437 5.801328 7.058307 5.391864 4.123072 28 C 7.360381 7.830121 9.444389 7.679139 5.974444 29 C 6.585158 7.066720 8.326644 6.662296 5.506886 30 C 7.541999 7.989996 9.440536 7.708095 6.303167 31 C 8.921024 9.314695 10.743313 9.019275 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763594 1.088427 2.829345 4.234780 3.124235 35 H 2.166123 4.184944 3.545953 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781753 3.762083 39 H 3.769773 3.874664 2.128794 3.657342 4.961789 40 H 5.135174 5.076603 3.422168 5.610731 6.452107 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100019 2.872167 3.948739 6.410289 5.617550 43 H 4.949695 5.471043 7.202027 5.791727 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997884 45 H 6.352801 6.890003 8.610550 6.900622 4.854693 46 H 4.573724 5.193828 6.211210 4.641283 3.716933 47 H 8.298170 8.735683 10.428526 8.649606 6.869484 48 H 7.048104 7.490986 8.572905 6.996050 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770541 4.311573 6.817379 4.527913 4.993312 22 C 6.655312 7.304536 1.365201 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809538 1.474491 9.261414 9.175916 25 C 4.891863 4.334077 7.260533 5.559533 5.060133 26 C 9.121516 9.165384 2.508653 10.484641 10.527536 27 C 8.106985 7.588390 2.483274 9.410394 8.960098 28 C 10.315356 10.158977 3.777489 11.672005 11.535151 29 C 9.426493 8.755981 3.761400 10.713398 10.118210 30 C 10.455556 9.979253 4.268880 11.779446 11.353154 31 C 11.805014 11.200676 5.702461 13.114972 12.565615 32 H 2.729753 3.852397 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627318 5.458383 5.741182 34 H 2.885646 4.120914 4.780949 4.156784 5.109398 35 H 4.551905 3.852929 4.097884 5.573257 5.002615 36 H 3.361478 3.016064 5.347726 4.144474 3.856218 37 H 4.532271 4.639144 4.297095 5.493848 5.581735 38 H 4.018289 2.897634 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711088 4.810486 7.082720 4.396816 5.373115 43 H 7.574992 8.343801 2.209195 8.910948 9.590540 44 H 5.775759 4.881630 7.971032 6.339226 5.513375 45 H 9.244665 9.555650 2.738130 10.608528 10.890624 46 H 7.344174 6.628522 2.670667 8.604232 7.990012 47 H 11.246488 11.188683 4.651205 12.611125 12.563068 48 H 9.763962 8.836361 4.628265 10.997773 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064781 8.843785 0.000000 24 C 7.802340 2.535992 9.801304 0.000000 25 C 2.091251 7.685068 5.607198 7.944976 0.000000 26 C 8.860799 3.022856 11.099305 1.399540 9.080866 27 C 7.936854 3.768115 9.760562 1.398756 7.720717 28 C 9.888789 4.404175 12.203764 2.419884 9.895974 29 C 9.067271 4.948843 10.994799 2.420110 8.659486 30 C 9.985077 5.207664 12.159769 2.794542 9.706897 31 C 11.210672 6.617582 13.435054 4.228140 10.781505 32 H 4.949338 4.215001 4.827118 5.691298 6.038672 33 H 3.193498 3.840115 6.118094 4.646362 3.874323 34 H 2.645576 4.612647 5.095263 6.041801 4.138875 35 H 6.409982 4.863148 5.732615 4.903158 6.530398 36 H 6.161575 5.777407 4.325817 6.400530 6.584980 37 H 7.010150 4.625233 5.933979 5.362602 7.595333 38 H 3.695425 5.686330 5.117751 5.629177 3.157134 39 H 4.696115 7.296690 3.367186 7.442485 4.277544 40 H 5.036503 8.496849 2.160049 9.970521 6.306268 41 H 5.777089 9.441132 2.140363 9.854991 5.525631 42 H 1.080579 6.939706 5.170013 8.183497 3.150172 43 H 7.619118 1.079313 9.814891 2.940431 8.493795 44 H 3.135821 8.508928 6.193687 8.515236 1.080719 45 H 9.031132 2.725888 11.340420 2.160181 9.479190 46 H 7.315910 4.032309 8.856800 2.142823 6.987158 47 H 10.751065 5.063623 13.193133 3.402070 10.820727 48 H 9.376484 5.889393 11.147967 3.402579 8.736943 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143108 8.073156 7.520612 8.388541 33 H 5.737203 4.932171 6.831402 6.168626 7.020000 34 H 7.075895 6.484039 8.289700 7.789257 8.607722 35 H 6.228320 4.705058 7.171092 5.889978 7.028769 36 H 7.682941 6.378092 8.743794 7.617241 8.718036 37 H 6.505429 5.570968 7.606665 6.820898 7.747039 38 H 6.959859 5.265383 7.809269 6.338724 7.541554 39 H 8.828302 7.042244 9.714180 8.117324 9.400675 40 H 11.134249 10.228527 12.370571 11.558882 12.568295 41 H 11.231734 9.510606 12.167556 10.591834 11.879294 42 H 9.171241 8.481565 10.279463 9.667386 10.508124 43 H 2.911878 4.308462 4.245221 5.306975 5.283364 44 H 9.651416 8.140541 10.355427 8.957823 10.039865 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339485 3.261684 0.000000 34 H 9.971810 2.607924 1.776995 0.000000 35 H 8.275522 3.056800 4.260243 4.741856 0.000000 36 H 10.002440 2.497681 4.720027 4.531784 1.773557 37 H 9.062099 2.474145 4.856486 4.875069 1.772128 38 H 8.709882 4.038313 2.607910 3.470405 3.481984 39 H 10.552862 4.316418 4.532600 4.583819 3.554033 40 H 13.930735 4.477544 6.132900 4.634448 6.440763 41 H 13.029243 5.793656 6.596468 6.109988 5.567814 42 H 11.780064 4.913398 3.572572 2.544425 6.844846 43 H 6.622371 5.148460 4.681876 5.396942 5.917525 44 H 11.017000 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834848 5.941192 7.096631 6.686536 46 H 4.594104 5.578119 4.441540 5.976156 3.856656 47 H 2.673828 8.949029 7.719929 9.129478 8.186919 48 H 2.673286 8.049714 6.655154 8.309861 6.110481 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816388 0.000000 39 H 3.172098 4.713901 2.411613 0.000000 40 H 4.945641 6.135926 6.050702 4.946158 0.000000 41 H 4.526601 6.290907 4.766488 2.496798 4.293170 42 H 6.431103 7.187110 4.525689 5.368885 4.686308 43 H 6.811409 5.584019 6.681904 8.357012 9.336763 44 H 7.267922 8.342358 3.680390 4.659987 7.120915 45 H 7.986540 6.708178 7.486718 9.330532 11.168736 46 H 5.554946 4.968853 4.350251 6.025481 9.475623 47 H 9.725714 8.515272 8.840224 10.770711 13.271306 48 H 7.866926 7.239265 6.419526 8.091030 11.901747 41 42 43 44 45 41 H 0.000000 42 H 6.245811 0.000000 43 H 10.485728 7.604730 0.000000 44 H 5.789351 4.165970 9.320097 0.000000 45 H 11.665529 9.218076 2.251061 10.132379 0.000000 46 H 8.494193 7.927827 4.779871 7.380615 4.288990 47 H 13.217112 11.093169 4.694035 11.288009 2.451716 48 H 10.537391 10.067900 6.327538 8.914887 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714560470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2895 1267. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000756 -0.000003544 -0.000002500 2 9 0.000000505 -0.000002527 -0.000000454 3 9 -0.000000339 0.000001684 0.000000486 4 8 -0.000000362 0.000001684 0.000000715 5 7 0.000000073 -0.000001064 0.000003556 6 7 0.000000077 -0.000000294 -0.000001734 7 7 -0.000000153 0.000000501 0.000004317 8 7 0.000000093 -0.000001180 0.000006248 9 7 -0.000000347 0.000002581 -0.000000885 10 6 -0.000000022 0.000000119 0.000000228 11 6 0.000000125 -0.000000407 -0.000001805 12 6 0.000000261 -0.000001476 0.000001600 13 6 -0.000000115 0.000000536 0.000000277 14 6 -0.000000163 0.000001225 -0.000003158 15 6 0.000000282 -0.000001223 -0.000001896 16 6 0.000000135 -0.000000801 -0.000000062 17 6 -0.000000440 0.000002283 0.000000727 18 6 0.000000261 -0.000001431 -0.000001946 19 6 0.000000113 -0.000000451 0.000000026 20 6 -0.000000546 0.000002698 0.000000771 21 6 0.000000271 -0.000001974 0.000004640 22 6 0.000000671 -0.000003221 -0.000002299 23 6 -0.000000274 0.000001312 0.000000405 24 6 0.000000158 -0.000000594 -0.000001718 25 6 -0.000000248 0.000000416 0.000006007 26 6 0.000000451 -0.000001623 -0.000002088 27 6 -0.000000195 0.000001293 -0.000001165 28 6 0.000000223 -0.000000757 -0.000002080 29 6 -0.000000194 0.000002077 -0.000000752 30 6 -0.000000051 0.000001075 -0.000001322 31 6 -0.000000742 0.000001698 -0.000000836 32 1 0.000000345 -0.000001493 -0.000002240 33 1 0.000000279 -0.000001625 0.000001641 34 1 0.000000506 -0.000002742 0.000001175 35 1 -0.000000386 0.000002300 -0.000002760 36 1 -0.000000269 0.000001790 -0.000003114 37 1 -0.000000048 0.000000788 -0.000004581 38 1 -0.000000390 0.000001806 0.000002079 39 1 -0.000000672 0.000003356 0.000000964 40 1 0.000000301 -0.000001544 -0.000000276 41 1 -0.000000817 0.000004075 0.000001083 42 1 0.000000554 -0.000003298 0.000004204 43 1 0.000000904 -0.000004328 -0.000002595 44 1 -0.000000442 0.000001455 0.000007040 45 1 0.000000632 -0.000003029 -0.000002600 46 1 -0.000000397 0.000002022 -0.000000786 47 1 0.000000326 -0.000001609 -0.000002191 48 1 -0.000000691 0.000003462 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007040 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000055 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -3.87D-11 DEPred=-4.81D-12 R= 8.03D+00 Trust test= 8.03D+00 RLast= 1.31D-05 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 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-7.53577231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44822 0.55178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 -0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.570477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737053 2.564739 2 9 0 -3.544780 -1.107368 1.738455 3 9 0 -7.011337 -1.099634 -1.401431 4 8 0 -0.866042 0.263497 -1.274682 5 7 0 -2.120271 2.042330 0.700341 6 7 0 1.542527 -1.025594 0.240071 7 7 0 -1.828662 2.733633 -0.426314 8 7 0 -3.467611 3.764073 0.718055 9 7 0 8.636040 0.981126 -1.648130 10 6 0 -1.556168 -0.220553 -0.145395 11 6 0 -0.890701 -1.571301 0.260468 12 6 0 -1.423966 0.804107 1.004496 13 6 0 -3.034903 -0.459608 -0.480262 14 6 0 -0.808297 -2.532550 -0.929248 15 6 0 0.475833 -1.395605 0.874110 16 6 0 -3.959173 -0.888796 0.467913 17 6 0 -3.520963 -0.258236 -1.770971 18 6 0 2.648814 -0.981796 1.064799 19 6 0 -5.295035 -1.111727 0.193878 20 6 0 -4.854966 -0.468477 -2.098806 21 6 0 -3.099392 2.671299 1.364271 22 6 0 2.405623 -1.334654 2.360995 23 6 0 -5.718571 -0.891586 -1.105084 24 6 0 3.945441 -0.568350 0.497397 25 6 0 -2.664447 3.753309 -0.371646 26 6 0 5.125022 -0.624058 1.248528 27 6 0 4.006338 -0.107680 -0.821918 28 6 0 6.332202 -0.226190 0.702668 29 6 0 5.208924 0.291818 -1.378943 30 6 0 6.379053 0.234974 -0.616904 31 6 0 7.627766 0.647616 -1.187558 32 1 0 -1.534384 -2.011842 1.025334 33 1 0 -0.367364 1.031246 1.152876 34 1 0 -1.840876 0.414379 1.931303 35 1 0 -0.152129 -2.126602 -1.698675 36 1 0 -1.796696 -2.698730 -1.361670 37 1 0 -0.410318 -3.496104 -0.604032 38 1 0 -1.061906 1.216707 -1.353996 39 1 0 -2.822819 0.065057 -2.532458 40 1 0 -5.975418 -1.444177 0.967229 41 1 0 -5.224020 -0.310133 -3.104705 42 1 0 -3.501650 2.306742 2.298582 43 1 0 3.091893 -1.375253 3.193041 44 1 0 -2.689595 4.510790 -1.142063 45 1 0 5.107736 -0.987284 2.269387 46 1 0 3.094603 -0.066080 -1.404047 47 1 0 7.240179 -0.273784 1.292392 48 1 0 5.246054 0.648923 -2.401602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621144 4.258392 6.295939 0.000000 5 N 5.098845 3.609364 6.181579 2.939057 0.000000 6 N 2.557018 5.304011 8.710258 3.123690 4.800010 7 N 5.965146 4.731234 6.519579 2.783511 1.353620 8 N 7.173628 4.977761 6.380115 4.795122 2.186329 9 N 9.344852 12.814177 15.787046 9.536457 11.060727 10 C 3.868210 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690259 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913772 14 C 3.907567 4.078740 6.383878 2.817897 5.030543 15 C 1.746420 4.122560 7.830926 3.028293 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468009 17 C 6.263105 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231387 9.970692 4.402060 5.658828 19 C 6.523386 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649509 21 C 5.974326 3.823180 6.096914 4.213008 1.339807 22 C 1.715954 5.987196 10.143482 5.145486 5.886044 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611450 11.132780 5.194478 6.606792 25 C 7.101051 5.371563 6.595981 4.028464 2.091107 26 C 4.702330 8.697073 12.431398 6.561036 7.739794 27 C 4.972724 8.035812 11.077408 4.907429 6.668970 28 C 6.075434 9.970161 13.536623 7.480937 8.751599 29 C 6.288948 9.396979 12.299245 6.075926 7.816957 30 C 6.760021 10.287471 13.479585 7.274949 8.788639 31 C 8.189623 11.681922 14.744557 8.502935 10.026645 32 H 2.768344 2.316960 6.059564 3.303623 4.109161 33 H 3.302326 3.874602 7.430175 2.594447 2.073587 34 H 3.426745 2.292639 6.335063 3.354312 2.059989 35 H 4.375191 4.935867 6.942028 2.530221 5.197005 36 H 4.777784 3.898590 5.454463 3.106200 5.180178 37 H 3.805487 4.584556 7.067698 3.846044 5.941345 38 H 5.231081 4.596655 6.384623 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854111 40 H 6.918756 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761303 5.444788 42 H 5.873645 3.460021 6.132813 4.887688 2.128966 43 H 2.451548 6.799486 11.102270 6.189613 6.712681 44 H 8.037835 6.371218 7.086719 4.624114 3.132391 45 H 4.431611 8.669621 12.663311 7.057683 7.992781 46 H 4.903115 7.418963 10.158655 3.976439 6.005727 47 H 6.773650 10.826318 14.527368 8.519938 9.660897 48 H 7.111389 9.874380 12.421813 6.227055 8.113346 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609872 10.680547 12.642863 0.000000 10 C 3.224684 2.979997 4.502933 10.372239 0.000000 11 C 2.493755 4.459136 5.942732 10.045717 1.559517 12 C 3.568225 2.435994 3.608314 10.405358 1.545851 13 C 4.668200 3.413900 4.411652 11.817383 1.534907 14 C 3.027309 5.387650 7.030862 10.102387 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508115 4.296593 4.685444 12.907890 2.568488 17 C 5.502005 3.690971 4.730440 12.220632 2.550360 18 C 1.380567 6.006298 7.749461 6.860023 4.441389 19 C 6.838260 5.214132 5.233322 14.207318 3.858552 20 C 6.834372 4.712670 5.270098 13.576145 3.841790 21 C 6.039723 2.196551 1.321868 12.233217 3.608800 22 C 2.310578 6.499940 7.949286 7.762345 4.818610 23 C 7.385861 5.360441 5.483230 14.486435 4.323990 24 C 2.459530 6.715400 8.589058 5.385711 5.549941 25 C 6.396150 1.319570 1.353749 11.705358 4.131712 26 C 3.743326 7.901449 9.662838 4.826437 6.836968 27 C 2.835622 6.502060 8.556980 4.827242 5.604632 28 C 4.877913 8.754133 10.581057 3.505928 7.933828 29 C 4.218915 7.509832 9.577903 3.506099 6.895697 30 C 5.071038 8.581737 10.544831 2.591169 7.962259 31 C 6.470540 9.713649 11.681227 1.157571 9.283559 32 H 3.325163 4.971259 6.098605 10.933563 2.140047 33 H 2.951523 2.743602 4.155592 9.429180 2.160037 34 H 4.047370 3.307180 3.916463 11.085996 2.190176 35 H 2.800502 5.296371 7.178653 9.321611 2.831436 36 H 4.063911 5.512394 6.991783 11.066408 2.771018 37 H 3.260296 6.391627 7.987811 10.147528 3.500365 38 H 3.788408 1.936381 4.070612 9.705265 1.941835 39 H 5.285138 3.541961 4.966317 11.529383 2.717360 40 H 7.564620 6.049103 5.785936 15.040509 4.718577 41 H 7.581924 5.288360 5.856417 13.996079 4.713669 42 H 6.386365 3.225862 2.150125 12.831887 4.018102 43 H 3.353033 7.361694 8.692832 7.728326 5.838062 44 H 7.104414 2.100426 2.150102 11.873695 4.966247 45 H 4.102475 8.320194 9.925653 5.627655 7.129282 46 H 2.456162 5.747425 7.888983 5.644797 4.820554 47 H 5.842588 9.707851 11.458225 3.488538 8.913236 48 H 4.847531 7.635403 9.765469 3.488565 7.219188 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818639 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447541 5.913082 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838488 5.817751 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908803 2.534343 3.634424 6.131018 5.437113 22 C 3.915862 4.591311 6.199820 4.752888 2.436930 23 C 5.063109 5.076350 2.789100 5.180200 6.522414 24 C 4.944727 5.565188 7.049316 5.337736 3.586703 25 C 5.647762 3.482865 4.230567 6.577859 6.158293 26 C 6.169478 6.707343 8.342670 6.602222 4.727624 27 C 5.224437 5.801323 7.058305 5.391867 4.123072 28 C 7.360380 7.830118 9.444388 7.679139 5.974444 29 C 6.585158 7.066714 8.326642 6.662299 5.506886 30 C 7.541999 7.989991 9.440535 7.708097 6.303167 31 C 8.921023 9.314689 10.743311 9.019276 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763593 1.088427 2.829345 4.234780 3.124234 35 H 2.166123 4.184944 3.545954 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781753 3.762083 39 H 3.769772 3.874665 2.128794 3.657341 4.961789 40 H 5.135175 5.076602 3.422168 5.610733 6.452107 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100018 2.872167 3.948736 6.410287 5.617550 43 H 4.949695 5.471044 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997885 45 H 6.352801 6.890004 8.610550 6.900620 4.854693 46 H 4.573725 5.193820 6.211207 4.641287 3.716934 47 H 8.298170 8.735681 10.428525 8.649605 6.869484 48 H 7.048105 7.490978 8.572902 6.996054 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770538 4.311570 6.817379 4.527908 4.993309 22 C 6.655312 7.304536 1.365202 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809537 1.474491 9.261414 9.175915 25 C 4.891861 4.334077 7.260532 5.559530 5.060132 26 C 9.121515 9.165384 2.508653 10.484641 10.527536 27 C 8.106983 7.588389 2.483274 9.410393 8.960097 28 C 10.315356 10.158976 3.777490 11.672004 11.535151 29 C 9.426491 8.755980 3.761400 10.713396 10.118208 30 C 10.455554 9.979251 4.268880 11.779444 11.353153 31 C 11.805012 11.200674 5.702460 13.114970 12.565613 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129990 4.489636 3.627316 5.458383 5.741182 34 H 2.885646 4.120915 4.780947 4.156784 5.109398 35 H 4.551907 3.852930 4.097884 5.573259 5.002616 36 H 3.361479 3.016064 5.347726 4.144476 3.856218 37 H 4.532273 4.639143 4.297096 5.493849 5.581736 38 H 4.018289 2.897635 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711083 4.810483 7.082719 4.396810 5.373111 43 H 7.574992 8.343801 2.209195 8.910948 9.590541 44 H 5.775758 4.881629 7.971031 6.339223 5.513374 45 H 9.244665 9.555650 2.738130 10.608528 10.890624 46 H 7.344172 6.628520 2.670667 8.604230 7.990011 47 H 11.246487 11.188682 4.651205 12.611124 12.563067 48 H 9.763959 8.836358 4.628265 10.997771 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064777 8.843786 0.000000 24 C 7.802337 2.535992 9.801304 0.000000 25 C 2.091251 7.685070 5.607196 7.944973 0.000000 26 C 8.860799 3.022856 11.099305 1.399540 9.080866 27 C 7.936848 3.768115 9.760561 1.398756 7.720710 28 C 9.888788 4.404176 12.203764 2.419884 9.895972 29 C 9.067264 4.948842 10.994798 2.420110 8.659477 30 C 9.985072 5.207664 12.159768 2.794542 9.706891 31 C 11.210666 6.617582 13.435053 4.228139 10.781497 32 H 4.949337 4.215001 4.827118 5.691298 6.038672 33 H 3.193499 3.840116 6.118094 4.646359 3.874323 34 H 2.645576 4.612647 5.095263 6.041797 4.138875 35 H 6.409981 4.863147 5.732617 4.903158 6.530398 36 H 6.161573 5.777407 4.325819 6.400531 6.584979 37 H 7.010149 4.625233 5.933980 5.362604 7.595333 38 H 3.695424 5.686331 5.117751 5.629175 3.157135 39 H 4.696114 7.296690 3.367186 7.442484 4.277545 40 H 5.036498 8.496849 2.160048 9.970520 6.306265 41 H 5.777087 9.441132 2.140363 9.854990 5.525630 42 H 1.080579 6.939707 5.170008 8.183495 3.150172 43 H 7.619120 1.079313 9.814891 2.940431 8.493797 44 H 3.135821 8.508929 6.193685 8.515233 1.080719 45 H 9.031135 2.725889 11.340420 2.160181 9.479193 46 H 7.315901 4.032309 8.856798 2.142823 6.987148 47 H 10.751065 5.063623 13.193133 3.402070 10.820726 48 H 9.376475 5.889393 11.147965 3.402579 8.736931 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143108 8.073156 7.520612 8.388541 33 H 5.737202 4.932164 6.831400 6.168618 7.019994 34 H 7.075894 6.484033 8.289697 7.789251 8.607717 35 H 6.228320 4.705061 7.171092 5.889981 7.028770 36 H 7.682941 6.378094 8.743794 7.617243 8.718038 37 H 6.505430 5.570973 7.606667 6.820903 7.747043 38 H 6.959858 5.265379 7.809267 6.338719 7.541550 39 H 8.828302 7.042242 9.714179 8.117322 9.400674 40 H 11.134249 10.228526 12.370570 11.558881 12.568294 41 H 11.231734 9.510606 12.167556 10.591833 11.879293 42 H 9.171242 8.481559 10.279462 9.667379 10.508120 43 H 2.911878 4.308462 4.245222 5.306975 5.283364 44 H 9.651416 8.140533 10.355425 8.957815 10.039859 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339479 3.261685 0.000000 34 H 9.971804 2.607924 1.776995 0.000000 35 H 8.275524 3.056800 4.260243 4.741855 0.000000 36 H 10.002442 2.497681 4.720026 4.531785 1.773557 37 H 9.062103 2.474144 4.856487 4.875069 1.772128 38 H 8.709878 4.038313 2.607909 3.470405 3.481984 39 H 10.552860 4.316417 4.532600 4.583819 3.554033 40 H 13.930733 4.477544 6.132899 4.634448 6.440765 41 H 13.029242 5.793656 6.596468 6.109988 5.567815 42 H 11.780058 4.913396 3.572574 2.544425 6.844844 43 H 6.622370 5.148461 4.681877 5.396942 5.917524 44 H 11.016992 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834848 5.941193 7.096631 6.686534 46 H 4.594104 5.578119 4.441531 5.976149 3.856660 47 H 2.673828 8.949029 7.719927 9.129476 8.186918 48 H 2.673286 8.049715 6.655145 8.309853 6.110485 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172096 4.713900 2.411614 0.000000 40 H 4.945644 6.135928 6.050702 4.946158 0.000000 41 H 4.526601 6.290906 4.766489 2.496798 4.293169 42 H 6.431101 7.187108 4.525688 5.368883 4.686302 43 H 6.811409 5.584018 6.681905 8.357012 9.336763 44 H 7.267921 8.342357 3.680390 4.659988 7.120912 45 H 7.986539 6.708176 7.486719 9.330532 11.168736 46 H 5.554949 4.968859 4.350244 6.025479 9.475621 47 H 9.725714 8.515272 8.840223 10.770711 13.271306 48 H 7.866929 7.239271 6.419519 8.091028 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245807 0.000000 43 H 10.485729 7.604733 0.000000 44 H 5.789350 4.165970 9.320099 0.000000 45 H 11.665529 9.218079 2.251061 10.132382 0.000000 46 H 8.494192 7.927819 4.779871 7.380604 4.288990 47 H 13.217111 11.093170 4.694036 11.288008 2.451716 48 H 10.537390 10.067891 6.327537 8.914874 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716433320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1365 249. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000740 -0.000003526 -0.000002459 2 9 0.000000505 -0.000002546 -0.000000452 3 9 -0.000000336 0.000001671 0.000000475 4 8 -0.000000339 0.000001709 0.000000720 5 7 0.000000104 -0.000001060 0.000003499 6 7 0.000000108 -0.000000320 -0.000001702 7 7 -0.000000207 0.000000480 0.000004363 8 7 0.000000079 -0.000001131 0.000006263 9 7 -0.000000533 0.000002481 -0.000000805 10 6 -0.000000031 0.000000126 0.000000228 11 6 0.000000121 -0.000000421 -0.000001816 12 6 0.000000246 -0.000001467 0.000001608 13 6 -0.000000119 0.000000533 0.000000304 14 6 -0.000000166 0.000001227 -0.000003149 15 6 0.000000293 -0.000001218 -0.000001929 16 6 0.000000159 -0.000000795 -0.000000066 17 6 -0.000000461 0.000002304 0.000000712 18 6 0.000000323 -0.000001404 -0.000001943 19 6 0.000000091 -0.000000476 0.000000003 20 6 -0.000000541 0.000002710 0.000000770 21 6 0.000000292 -0.000002004 0.000004623 22 6 0.000000674 -0.000003197 -0.000002367 23 6 -0.000000264 0.000001305 0.000000421 24 6 0.000000157 -0.000000583 -0.000001710 25 6 -0.000000205 0.000000404 0.000005985 26 6 0.000000327 -0.000001576 -0.000002092 27 6 -0.000000235 0.000001211 -0.000001086 28 6 0.000000178 -0.000000820 -0.000001788 29 6 -0.000000461 0.000002022 -0.000000914 30 6 -0.000000207 0.000001007 -0.000001241 31 6 -0.000000122 0.000001929 -0.000001117 32 1 0.000000338 -0.000001491 -0.000002238 33 1 0.000000274 -0.000001627 0.000001639 34 1 0.000000506 -0.000002747 0.000001183 35 1 -0.000000383 0.000002304 -0.000002766 36 1 -0.000000274 0.000001787 -0.000003114 37 1 -0.000000045 0.000000789 -0.000004584 38 1 -0.000000396 0.000001794 0.000002078 39 1 -0.000000680 0.000003373 0.000000965 40 1 0.000000309 -0.000001559 -0.000000275 41 1 -0.000000816 0.000004081 0.000001088 42 1 0.000000547 -0.000003303 0.000004227 43 1 0.000000897 -0.000004327 -0.000002600 44 1 -0.000000447 0.000001463 0.000007046 45 1 0.000000640 -0.000002979 -0.000002607 46 1 -0.000000361 0.000001996 -0.000000795 47 1 0.000000372 -0.000001571 -0.000002181 48 1 -0.000000652 0.000003440 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007046 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000025 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.32D-11 DEPred=-4.57D-12 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.08D-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 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.14373335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 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0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.591167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737035 2.564740 2 9 0 -3.544783 -1.107380 1.738447 3 9 0 -7.011331 -1.099643 -1.401449 4 8 0 -0.866041 0.263514 -1.274674 5 7 0 -2.120283 2.042330 0.700357 6 7 0 1.542530 -1.025590 0.240068 7 7 0 -1.828677 2.733639 -0.426295 8 7 0 -3.467629 3.764068 0.718080 9 7 0 8.636051 0.981089 -1.648143 10 6 0 -1.556169 -0.220546 -0.145392 11 6 0 -0.890699 -1.571294 0.260465 12 6 0 -1.423973 0.804108 1.004505 13 6 0 -3.034903 -0.459604 -0.480264 14 6 0 -0.808293 -2.532538 -0.929255 15 6 0 0.475835 -1.395597 0.874109 16 6 0 -3.959173 -0.888802 0.467906 17 6 0 -3.520960 -0.258226 -1.770974 18 6 0 2.648816 -0.981788 1.064797 19 6 0 -5.295033 -1.111737 0.193865 20 6 0 -4.854961 -0.468471 -2.098813 21 6 0 -3.099406 2.671292 1.364290 22 6 0 2.405623 -1.334639 2.360995 23 6 0 -5.718567 -0.891590 -1.105097 24 6 0 3.945445 -0.568350 0.497394 25 6 0 -2.664466 3.753312 -0.371621 26 6 0 5.125020 -0.624024 1.248537 27 6 0 4.006350 -0.107721 -0.821935 28 6 0 6.332202 -0.226165 0.702675 29 6 0 5.208938 0.291767 -1.378963 30 6 0 6.379061 0.234956 -0.616912 31 6 0 7.627776 0.647588 -1.187569 32 1 0 -1.534381 -2.011840 1.025330 33 1 0 -0.367373 1.031250 1.152888 34 1 0 -1.840884 0.414374 1.931310 35 1 0 -0.152125 -2.126586 -1.698680 36 1 0 -1.796691 -2.698719 -1.361677 37 1 0 -0.410311 -3.496092 -0.604042 38 1 0 -1.061911 1.216722 -1.353984 39 1 0 -2.822815 0.065074 -2.532456 40 1 0 -5.975418 -1.444196 0.967212 41 1 0 -5.224013 -0.310123 -3.104713 42 1 0 -3.501662 2.306729 2.298600 43 1 0 3.091893 -1.375236 3.193042 44 1 0 -2.689616 4.510797 -1.142035 45 1 0 5.107728 -0.987215 2.269408 46 1 0 3.094620 -0.066145 -1.404073 47 1 0 7.240174 -0.273734 1.292408 48 1 0 5.246074 0.648840 -2.401633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621137 4.258392 6.295940 0.000000 5 N 5.098833 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304015 8.710258 3.123691 4.800021 7 N 5.965134 4.731231 6.519576 2.783511 1.353620 8 N 7.173614 4.977761 6.380118 4.795123 2.186329 9 N 9.344852 12.814188 15.787048 9.536464 11.060760 10 C 3.868205 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359760 2.392442 3.842351 12 C 3.690248 2.947929 6.374280 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913772 14 C 3.907572 4.078735 6.383873 2.817899 5.030544 15 C 1.746420 4.122562 7.830926 3.028290 4.311538 16 C 5.224232 1.354168 3.585332 3.732544 3.468009 17 C 6.263103 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231392 9.970692 4.402058 5.658835 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400923 4.104795 2.352578 4.138417 4.649510 21 C 5.974312 3.823181 6.096919 4.213009 1.339807 22 C 1.715954 5.987198 10.143482 5.145480 5.886040 23 C 7.484980 3.585755 1.342516 4.990995 4.981486 24 C 3.981276 7.611457 11.132781 5.194479 6.606807 25 C 7.101039 5.371561 6.595980 4.028465 2.091107 26 C 4.702330 8.697075 12.431397 6.561030 7.739790 27 C 4.972725 8.035825 11.077411 4.907441 6.669012 28 C 6.075434 9.970165 13.536623 7.480935 8.751604 29 C 6.288949 9.396993 12.299247 6.075939 7.817001 30 C 6.760022 10.287481 13.479586 7.274955 8.788665 31 C 8.189624 11.681932 14.744558 8.502942 10.026675 32 H 2.768345 2.316959 6.059566 3.303623 4.109158 33 H 3.302312 3.874603 7.430176 2.594445 2.073587 34 H 3.426735 2.292641 6.335065 3.354312 2.059988 35 H 4.375196 4.935863 6.942021 2.530224 5.197007 36 H 4.777788 3.898583 5.454456 3.106204 5.180177 37 H 3.805496 4.584551 7.067693 3.846046 5.941345 38 H 5.231073 4.596654 6.384621 0.976351 2.453996 39 H 6.480283 4.487371 4.492150 2.334601 3.854111 40 H 6.918757 2.572204 2.608139 5.835071 5.204723 41 H 8.358690 5.187642 2.592095 4.761305 5.444789 42 H 5.873632 3.460024 6.132822 4.887690 2.128966 43 H 2.451548 6.799489 11.102271 6.189606 6.712676 44 H 8.037823 6.371216 7.086716 4.624115 3.132391 45 H 4.431610 8.669619 12.663309 7.057673 7.992759 46 H 4.903117 7.418980 10.158659 3.976462 6.005789 47 H 6.773649 10.826320 14.527366 8.519933 9.660891 48 H 7.111390 9.874398 12.421816 6.227074 8.113406 6 7 8 9 10 6 N 0.000000 7 N 5.093219 0.000000 8 N 6.947734 2.248898 0.000000 9 N 7.609872 10.680584 12.642905 0.000000 10 C 3.224688 2.979995 4.502933 10.372249 0.000000 11 C 2.493755 4.459136 5.942732 10.045717 1.559517 12 C 3.568235 2.435994 3.608314 10.405381 1.545851 13 C 4.668202 3.413897 4.411653 11.817390 1.534907 14 C 3.027305 5.387650 7.030862 10.102377 2.553247 15 C 1.294894 4.904326 6.495952 8.865637 2.559134 16 C 5.508117 4.296590 4.685445 12.907898 2.568488 17 C 5.502006 3.690967 4.730442 12.220635 2.550361 18 C 1.380567 6.006305 7.749468 6.860023 4.441390 19 C 6.838262 5.214129 5.233324 14.207324 3.858552 20 C 6.834372 4.712666 5.270101 13.576146 3.841790 21 C 6.039733 2.196551 1.321868 12.233254 3.608801 22 C 2.310578 6.499936 7.949281 7.762346 4.818608 23 C 7.385861 5.360438 5.483233 14.486438 4.323990 24 C 2.459530 6.715416 8.589075 5.385711 5.549946 25 C 6.396161 1.319570 1.353749 11.705401 4.131712 26 C 3.743327 7.901447 9.662833 4.826437 6.836967 27 C 2.835621 6.502107 8.557029 4.827242 5.604646 28 C 4.877914 8.754139 10.581062 3.505928 7.933829 29 C 4.218914 7.509882 9.577957 3.506099 6.895711 30 C 5.071038 8.581766 10.544863 2.591169 7.962267 31 C 6.470540 9.713683 11.681265 1.157571 9.283568 32 H 3.325162 4.971257 6.098603 10.933562 2.140047 33 H 2.951535 2.743603 4.155591 9.429207 2.160037 34 H 4.047380 3.307180 3.916462 11.086019 2.190177 35 H 2.800498 5.296373 7.178655 9.321601 2.831436 36 H 4.063908 5.512392 6.991783 11.066398 2.771018 37 H 3.260290 6.391627 7.987811 10.147511 3.500365 38 H 3.788414 1.936381 4.070614 9.705284 1.941835 39 H 5.285137 3.541957 4.966319 11.529385 2.717360 40 H 7.564622 6.049101 5.785938 15.040516 4.718577 41 H 7.581923 5.288356 5.856420 13.996078 4.713669 42 H 6.386374 3.225862 2.150125 12.831921 4.018103 43 H 3.353033 7.361689 8.692825 7.728327 5.838059 44 H 7.104425 2.100426 2.150102 11.873741 4.966246 45 H 4.102478 8.320173 9.925625 5.627655 7.129275 46 H 2.456159 5.747494 7.889054 5.644797 4.820576 47 H 5.842589 9.707846 11.458216 3.488538 8.913234 48 H 4.847529 7.635473 9.765545 3.488565 7.219208 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075133 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818635 4.482315 17 C 3.573397 3.637195 1.393821 3.638619 4.925895 18 C 3.677314 4.447547 5.913083 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838483 5.817752 20 C 4.743183 4.798096 2.435651 4.690817 6.173752 21 C 4.908803 2.534343 3.634425 6.131019 5.437114 22 C 3.915862 4.591308 6.199819 4.752890 2.436930 23 C 5.063108 5.076352 2.789100 5.180195 6.522414 24 C 4.944727 5.565200 7.049319 5.337732 3.586704 25 C 5.647761 3.482865 4.230565 6.577860 6.158294 26 C 6.169480 6.707341 8.342669 6.602227 4.727625 27 C 5.224435 5.801356 7.058314 5.391849 4.123072 28 C 7.360382 7.830122 9.444389 7.679141 5.974445 29 C 6.585157 7.066747 8.326651 6.662282 5.506885 30 C 7.541999 7.990011 9.440540 7.708089 6.303167 31 C 8.921023 9.314711 10.743317 9.019267 7.718508 32 H 1.092440 2.818188 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584241 34 H 2.763593 1.088427 2.829347 4.234780 3.124236 35 H 2.166123 4.184946 3.545952 1.089664 2.747348 36 H 2.173305 4.243528 2.706232 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717033 38 H 3.226266 2.421531 2.732426 3.781754 3.762083 39 H 3.769773 3.874665 2.128794 3.657341 4.961788 40 H 5.135174 5.076604 3.422168 5.610727 6.452108 41 H 5.629617 5.706793 3.420859 5.400956 7.035449 42 H 5.100018 2.872167 3.948739 6.410287 5.617550 43 H 4.949695 5.471040 7.202026 5.791729 3.495944 44 H 6.495763 4.466434 5.026136 7.293368 6.997886 45 H 6.352804 6.889988 8.610546 6.900635 4.854695 46 H 4.573721 5.193869 6.211222 4.641258 3.716932 47 H 8.298172 8.735678 10.428524 8.649612 6.869485 48 H 7.048102 7.491022 8.572915 6.996029 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770540 4.311573 6.817385 4.527912 4.993313 22 C 6.655313 7.304534 1.365202 8.002890 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911166 7.809537 1.474491 9.261417 9.175915 25 C 4.891859 4.334075 7.260539 5.559529 5.060130 26 C 9.121516 9.165382 2.508653 10.484641 10.527534 27 C 8.106993 7.588394 2.483274 9.410400 8.960100 28 C 10.315358 10.158975 3.777490 11.672006 11.535149 29 C 9.426501 8.755985 3.761400 10.713404 10.118211 30 C 10.455561 9.979254 4.268880 11.779449 11.353153 31 C 11.805019 11.200677 5.702461 13.114975 12.565615 32 H 2.729754 3.852398 4.308329 3.955253 4.813368 33 H 4.129991 4.489636 3.627324 5.458384 5.741182 34 H 2.885649 4.120916 4.780953 4.156787 5.109400 35 H 4.551902 3.852927 4.097882 5.573253 5.002611 36 H 3.361473 3.016062 5.347725 4.144468 3.856214 37 H 4.532268 4.639142 4.297093 5.493843 5.581733 38 H 4.018288 2.897632 4.945043 5.073153 4.216856 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083101 42 H 3.711088 4.810488 7.082725 4.396817 5.373118 43 H 7.574993 8.343799 2.209195 8.910950 9.590539 44 H 5.775755 4.881626 7.971038 6.339220 5.513370 45 H 9.244663 9.555645 2.738131 10.608526 10.890621 46 H 7.344186 6.628530 2.670667 8.604240 7.990016 47 H 11.246487 11.188679 4.651205 12.611124 12.563064 48 H 9.763973 8.836367 4.628265 10.997781 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064781 8.843786 0.000000 24 C 7.802352 2.535992 9.801305 0.000000 25 C 2.091251 7.685065 5.607195 7.944990 0.000000 26 C 8.860794 3.022855 11.099304 1.399540 9.080862 27 C 7.936892 3.768116 9.760565 1.398756 7.720760 28 C 9.888792 4.404175 12.203764 2.419884 9.895978 29 C 9.067312 4.948844 10.994803 2.420110 8.659532 30 C 9.985100 5.207664 12.159771 2.794542 9.706923 31 C 11.210699 6.617583 13.435056 4.228140 10.781536 32 H 4.949335 4.215002 4.827120 5.691298 6.038670 33 H 3.193498 3.840112 6.118095 4.646374 3.874324 34 H 2.645575 4.612645 5.095266 6.041809 4.138875 35 H 6.409982 4.863149 5.732611 4.903154 6.530401 36 H 6.161572 5.777409 4.325812 6.400527 6.584978 37 H 7.010149 4.625237 5.933975 5.362598 7.595333 38 H 3.695426 5.686326 5.117750 5.629183 3.157135 39 H 4.696116 7.296686 3.367186 7.442484 4.277543 40 H 5.036502 8.496851 2.160049 9.970524 6.306264 41 H 5.777091 9.441130 2.140363 9.854989 5.525628 42 H 1.080579 6.939702 5.170016 8.183509 3.150172 43 H 7.619114 1.079313 9.814892 2.940431 8.493791 44 H 3.135821 8.508925 6.193681 8.515251 1.080719 45 H 9.031110 2.725887 11.340418 2.160181 9.479167 46 H 7.315965 4.032311 8.856805 2.142823 6.987222 47 H 10.751058 5.063622 13.193132 3.402070 10.820719 48 H 9.376541 5.889395 11.147971 3.402579 8.737009 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143106 8.073157 7.520610 8.388541 33 H 5.737199 4.932204 6.831404 6.168658 7.020018 34 H 7.075893 6.484064 8.289702 7.789282 8.607736 35 H 6.228325 4.705041 7.171094 5.889961 7.028762 36 H 7.682946 6.378078 8.743796 7.617227 8.718030 37 H 6.505437 5.570946 7.606669 6.820875 7.747029 38 H 6.959855 5.265406 7.809269 6.338747 7.541565 39 H 8.828298 7.042246 9.714176 8.117326 9.400675 40 H 11.134250 10.228533 12.370573 11.558889 12.568299 41 H 11.231731 9.510606 12.167553 10.591833 11.879292 42 H 9.171236 8.481601 10.279465 9.667424 10.508146 43 H 2.911876 4.308465 4.245221 5.306978 5.283365 44 H 9.651412 8.140585 10.355432 8.957873 10.039894 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339505 3.261683 0.000000 34 H 9.971825 2.607922 1.776995 0.000000 35 H 8.275514 3.056800 4.260246 4.741856 0.000000 36 H 10.002433 2.497681 4.720027 4.531783 1.773557 37 H 9.062088 2.474144 4.856488 4.875068 1.772128 38 H 8.709895 4.038313 2.607909 3.470406 3.481987 39 H 10.552862 4.316420 4.532599 4.583820 3.554032 40 H 13.930740 4.477544 6.132901 4.634451 6.440759 41 H 13.029241 5.793658 6.596468 6.109990 5.567810 42 H 11.780089 4.913394 3.572572 2.544424 6.844846 43 H 6.622372 5.148461 4.681872 5.396939 5.917526 44 H 11.017034 6.969708 4.771450 5.191000 7.127662 45 H 4.579729 6.834851 5.941173 7.096616 6.686549 46 H 4.594104 5.578116 4.441590 5.976192 3.856625 47 H 2.673828 8.949031 7.719923 9.129474 8.186925 48 H 2.673286 8.049712 6.655197 8.309894 6.110457 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816390 0.000000 39 H 3.172098 4.713901 2.411612 0.000000 40 H 4.945635 6.135921 6.050701 4.946158 0.000000 41 H 4.526599 6.290904 4.766486 2.496798 4.293169 42 H 6.431100 7.187107 4.525690 5.368887 4.686309 43 H 6.811411 5.584023 6.681899 8.357009 9.336765 44 H 7.267921 8.342358 3.680391 4.659985 7.120909 45 H 7.986553 6.708199 7.486705 9.330526 11.168736 46 H 5.554923 4.968815 4.350288 6.025488 9.475632 47 H 9.725721 8.515282 8.840218 10.770706 13.271307 48 H 7.866905 7.239232 6.419559 8.091036 11.901756 41 42 43 44 45 41 H 0.000000 42 H 6.245814 0.000000 43 H 10.485727 7.604726 0.000000 44 H 5.789347 4.165970 9.320092 0.000000 45 H 11.665525 9.218053 2.251055 10.132356 0.000000 46 H 8.494195 7.927878 4.779874 7.380681 4.288990 47 H 13.217107 11.093162 4.694034 11.288001 2.451716 48 H 10.537392 10.067952 6.327541 8.914958 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712229228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2014 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000767 -0.000003578 -0.000002569 2 9 0.000000482 -0.000002514 -0.000000519 3 9 -0.000000441 0.000001665 0.000000455 4 8 -0.000000435 0.000001647 0.000000655 5 7 -0.000000019 -0.000001031 0.000003392 6 7 0.000000159 -0.000000341 -0.000001717 7 7 -0.000000286 0.000000554 0.000004650 8 7 -0.000000052 -0.000000951 0.000006100 9 7 -0.000000442 0.000002536 -0.000000838 10 6 0.000000025 0.000000048 0.000000322 11 6 0.000000143 -0.000000363 -0.000001788 12 6 0.000000201 -0.000001398 0.000001527 13 6 -0.000000105 0.000000539 0.000000253 14 6 -0.000000163 0.000001234 -0.000003103 15 6 0.000000160 -0.000001160 -0.000001866 16 6 0.000000277 -0.000000808 0.000000069 17 6 -0.000000418 0.000002309 0.000000745 18 6 0.000000376 -0.000001400 -0.000001910 19 6 -0.000000030 -0.000000460 -0.000000076 20 6 -0.000000580 0.000002691 0.000000755 21 6 0.000000623 -0.000002205 0.000004682 22 6 0.000000662 -0.000003182 -0.000002367 23 6 -0.000000104 0.000001327 0.000000487 24 6 0.000000124 -0.000000611 -0.000001758 25 6 -0.000000132 0.000000348 0.000005872 26 6 0.000000333 -0.000001588 -0.000002161 27 6 -0.000000216 0.000001203 -0.000000958 28 6 0.000000214 -0.000000771 -0.000002004 29 6 -0.000000294 0.000002068 -0.000000850 30 6 -0.000000155 0.000001013 -0.000001204 31 6 -0.000000416 0.000001823 -0.000001004 32 1 0.000000345 -0.000001528 -0.000002248 33 1 0.000000267 -0.000001626 0.000001672 34 1 0.000000498 -0.000002781 0.000001191 35 1 -0.000000376 0.000002304 -0.000002786 36 1 -0.000000287 0.000001776 -0.000003133 37 1 -0.000000029 0.000000774 -0.000004597 38 1 -0.000000364 0.000001830 0.000002073 39 1 -0.000000677 0.000003357 0.000000954 40 1 0.000000315 -0.000001545 -0.000000266 41 1 -0.000000799 0.000004077 0.000001103 42 1 0.000000496 -0.000003318 0.000004278 43 1 0.000000892 -0.000004322 -0.000002595 44 1 -0.000000467 0.000001482 0.000007049 45 1 0.000000639 -0.000003027 -0.000002591 46 1 -0.000000390 0.000002031 -0.000000810 47 1 0.000000341 -0.000001595 -0.000002205 48 1 -0.000000660 0.000003467 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007049 RMS 0.000001923 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 0.000000048 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 191 DE= 3.14D-11 DEPred=-5.59D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.73047251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 -0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 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-0.00000 -0.97697 D11 1.11343 -0.00000 0.00000 0.00000 0.00000 1.11344 D12 -3.11121 -0.00000 0.00000 0.00000 0.00000 -3.11121 D13 2.13489 0.00000 0.00000 0.00001 0.00001 2.13490 D14 -2.05789 0.00000 0.00000 0.00001 0.00001 -2.05788 D15 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D16 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11822 0.00000 0.00000 -0.00001 -0.00001 -3.11823 D19 0.02878 -0.00000 0.00000 -0.00001 -0.00001 0.02877 D20 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D23 -3.13397 0.00000 0.00000 0.00000 0.00000 -3.13397 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91609 0.00000 0.00000 0.00001 0.00001 -0.91608 D31 1.25361 0.00000 0.00000 0.00001 0.00001 1.25362 D32 -2.98165 0.00000 0.00000 0.00001 0.00001 -2.98164 D33 -2.98550 0.00000 0.00000 0.00001 0.00001 -2.98550 D34 -0.81580 -0.00000 0.00000 0.00001 0.00001 -0.81579 D35 1.23212 0.00000 0.00000 0.00001 0.00001 1.23213 D36 1.17729 0.00000 0.00000 0.00001 0.00001 1.17730 D37 -2.93619 -0.00000 0.00000 0.00001 0.00001 -2.93618 D38 -0.88826 0.00000 0.00000 0.00001 0.00001 -0.88825 D39 1.16604 -0.00000 0.00000 -0.00001 -0.00001 1.16603 D40 -0.92013 -0.00000 0.00000 -0.00001 -0.00001 -0.92014 D41 -3.02202 -0.00000 0.00000 -0.00001 -0.00001 -3.02203 D42 -3.06685 -0.00000 0.00000 -0.00001 -0.00001 -3.06686 D43 1.13016 -0.00000 0.00000 -0.00001 -0.00001 1.13015 D44 -0.97173 -0.00000 0.00000 -0.00001 -0.00001 -0.97173 D45 -0.95595 -0.00000 0.00000 -0.00001 -0.00001 -0.95596 D46 -3.04213 0.00000 0.00000 -0.00001 -0.00001 -3.04214 D47 1.13917 0.00000 0.00000 -0.00001 -0.00001 1.13916 D48 -3.09707 0.00000 0.00000 -0.00000 -0.00000 -3.09708 D49 0.04884 0.00000 0.00000 -0.00000 -0.00000 0.04883 D50 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12767 D51 -2.00961 0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 -0.00000 0.00000 -0.00000 -0.00000 -0.99023 D53 2.15569 -0.00000 0.00000 -0.00000 -0.00000 2.15568 D54 1.12582 0.00000 0.00000 -0.00000 -0.00000 1.12581 D55 -0.97758 0.00000 0.00000 -0.00000 -0.00000 -0.97758 D56 -3.06613 0.00000 0.00000 -0.00000 -0.00000 -3.06614 D57 -1.07461 -0.00000 0.00000 -0.00000 -0.00000 -1.07461 D58 3.10518 -0.00000 0.00000 -0.00000 -0.00000 3.10518 D59 1.01663 -0.00000 0.00000 -0.00000 -0.00000 1.01662 D60 -3.11870 0.00000 0.00000 -0.00000 -0.00000 -3.11871 D61 1.06109 0.00000 0.00000 -0.00000 -0.00000 1.06108 D62 -1.02747 0.00000 0.00000 -0.00000 -0.00000 -1.02747 D63 1.94309 0.00000 0.00000 0.00002 0.00002 1.94311 D64 -1.22962 0.00000 0.00000 0.00002 0.00002 -1.22960 D65 -2.15646 0.00000 0.00000 0.00002 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0.00000 0.00001 0.00001 0.01244 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00001 0.00001 -3.12975 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 0.00000 0.00000 -0.00001 -0.00001 3.13199 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.127146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737067 2.564739 2 9 0 -3.544774 -1.107365 1.738462 3 9 0 -7.011346 -1.099637 -1.401408 4 8 0 -0.866047 0.263476 -1.274696 5 7 0 -2.120258 2.042333 0.700317 6 7 0 1.542523 -1.025597 0.240073 7 7 0 -1.828646 2.733623 -0.426344 8 7 0 -3.467575 3.764093 0.718026 9 7 0 8.636029 0.981165 -1.648112 10 6 0 -1.556169 -0.220562 -0.145401 11 6 0 -0.890704 -1.571309 0.260470 12 6 0 -1.423961 0.804106 1.004481 13 6 0 -3.034907 -0.459616 -0.480259 14 6 0 -0.808301 -2.532564 -0.929241 15 6 0 0.475830 -1.395611 0.874112 16 6 0 -3.959173 -0.888797 0.467922 17 6 0 -3.520972 -0.258248 -1.770968 18 6 0 2.648811 -0.981801 1.064801 19 6 0 -5.295037 -1.111726 0.193894 20 6 0 -4.854977 -0.468488 -2.098795 21 6 0 -3.099365 2.671320 1.364249 22 6 0 2.405621 -1.334665 2.360996 23 6 0 -5.718578 -0.891590 -1.105067 24 6 0 3.945436 -0.568349 0.497401 25 6 0 -2.664418 3.753310 -0.371680 26 6 0 5.125026 -0.624110 1.248514 27 6 0 4.006323 -0.107618 -0.821893 28 6 0 6.332205 -0.226232 0.702658 29 6 0 5.208907 0.291890 -1.378914 30 6 0 6.379045 0.234995 -0.616893 31 6 0 7.627756 0.647647 -1.187543 32 1 0 -1.534388 -2.011846 1.025338 33 1 0 -0.367358 1.031240 1.152860 34 1 0 -1.840875 0.414388 1.931290 35 1 0 -0.152134 -2.126620 -1.698671 36 1 0 -1.796700 -2.698748 -1.361661 37 1 0 -0.410319 -3.496116 -0.604021 38 1 0 -1.061904 1.216687 -1.354014 39 1 0 -2.822831 0.065039 -2.532459 40 1 0 -5.975417 -1.444172 0.967250 41 1 0 -5.224035 -0.310148 -3.104693 42 1 0 -3.501623 2.306775 2.298565 43 1 0 3.091891 -1.375263 3.193042 44 1 0 -2.689561 4.510786 -1.142103 45 1 0 5.107747 -0.987387 2.269355 46 1 0 3.094581 -0.065977 -1.404009 47 1 0 7.240188 -0.273868 1.292368 48 1 0 5.246029 0.649044 -2.401557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739293 4.677175 0.000000 4 O 4.621154 4.258393 6.295938 0.000000 5 N 5.098858 3.609375 6.181583 2.939056 0.000000 6 N 2.557018 5.304003 8.710260 3.123691 4.799998 7 N 5.965157 4.731245 6.519587 2.783509 1.353619 8 N 7.173640 4.977786 6.380139 4.795123 2.186329 9 N 9.344851 12.814164 15.787050 9.536454 11.060691 10 C 3.868216 2.879221 5.666505 1.409208 2.480752 11 C 2.833560 3.073076 6.359762 2.392442 3.842353 12 C 3.690271 2.947932 6.374277 2.407944 1.452773 13 C 5.022894 2.366911 4.131612 2.420319 2.913776 14 C 3.907561 4.078740 6.383886 2.817892 5.030544 15 C 1.746420 4.122554 7.830926 3.028297 4.311535 16 C 5.224230 1.354168 3.585333 3.732543 3.468017 17 C 6.263107 3.610770 3.609324 2.750838 3.655396 18 C 2.534896 6.231379 9.970692 4.402066 5.658820 19 C 6.523382 2.334337 2.343256 4.864554 4.503751 20 C 7.400925 4.104795 2.352579 4.138414 4.649510 21 C 5.974338 3.823203 6.096931 4.213010 1.339806 22 C 1.715954 5.987188 10.143480 5.145495 5.886047 23 C 7.484978 3.585755 1.342517 4.990993 4.981488 24 C 3.981275 7.611440 11.132782 5.194481 6.606775 25 C 7.101062 5.371581 6.596000 4.028463 2.091108 26 C 4.702330 8.697070 12.431401 6.561048 7.739804 27 C 4.972722 8.035794 11.077408 4.907416 6.668913 28 C 6.075434 9.970155 13.536627 7.480947 8.751601 29 C 6.288947 9.396962 12.299246 6.075914 7.816899 30 C 6.760021 10.287459 13.479588 7.274949 8.788610 31 C 8.189622 11.681910 14.744560 8.502933 10.026612 32 H 2.768342 2.316957 6.059562 3.303623 4.109167 33 H 3.302337 3.874601 7.430175 2.594452 2.073587 34 H 3.426759 2.292638 6.335055 3.354313 2.059989 35 H 4.375189 4.935866 6.942035 2.530214 5.197001 36 H 4.777778 3.898593 5.454473 3.106196 5.180183 37 H 3.805476 4.584557 7.067708 3.846040 5.941347 38 H 5.231090 4.596659 6.384627 0.976351 2.453993 39 H 6.480292 4.487372 4.492150 2.334598 3.854107 40 H 6.918749 2.572204 2.608140 5.835070 5.204731 41 H 8.358692 5.187642 2.592095 4.761302 5.444787 42 H 5.873658 3.460048 6.132830 4.887691 2.128966 43 H 2.451548 6.799478 11.102268 6.189622 6.712685 44 H 8.037846 6.371237 7.086742 4.624113 3.132392 45 H 4.431611 8.669624 12.663314 7.057703 7.992818 46 H 4.903114 7.418939 10.158653 3.976410 6.005639 47 H 6.773650 10.826317 14.527372 8.519953 9.660914 48 H 7.111387 9.874358 12.421812 6.227033 8.113264 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947708 2.248898 0.000000 9 N 7.609872 10.680507 12.642805 0.000000 10 C 3.224681 2.979998 4.502939 10.372231 0.000000 11 C 2.493755 4.459136 5.942738 10.045718 1.559516 12 C 3.568215 2.435994 3.608315 10.405335 1.545850 13 C 4.668198 3.413905 4.411667 11.817380 1.534907 14 C 3.027313 5.387647 7.030869 10.102397 2.553246 15 C 1.294894 4.904322 6.495949 8.865637 2.559134 16 C 5.508111 4.296602 4.685468 12.907883 2.568488 17 C 5.502008 3.690973 4.730452 12.220635 2.550360 18 C 1.380567 6.006289 7.749447 6.860023 4.441388 19 C 6.838258 5.214142 5.233349 14.207314 3.858552 20 C 6.834375 4.712674 5.270114 13.576150 3.841790 21 C 6.039709 2.196550 1.321868 12.233168 3.608806 22 C 2.310579 6.499942 7.949284 7.762345 4.818613 23 C 7.385862 5.360449 5.483253 14.486437 4.323989 24 C 2.459529 6.715382 8.589032 5.385711 5.549938 25 C 6.396135 1.319570 1.353749 11.705305 4.131716 26 C 3.743323 7.901460 9.662843 4.826437 6.836974 27 C 2.835624 6.501997 8.556906 4.827242 5.604615 28 C 4.877911 8.754134 10.581050 3.505928 7.933831 29 C 4.218917 7.509767 9.577823 3.506099 6.895681 30 C 5.071038 8.581704 10.544784 2.591169 7.962252 31 C 6.470540 9.713612 11.681173 1.157571 9.283552 32 H 3.325163 4.971263 6.098617 10.933564 2.140047 33 H 2.951509 2.743603 4.155588 9.429153 2.160038 34 H 4.047363 3.307181 3.916464 11.085976 2.190175 35 H 2.800508 5.296364 7.178654 9.321625 2.831434 36 H 4.063915 5.512395 6.991798 11.066420 2.771019 37 H 3.260300 6.391625 7.987819 10.147541 3.500365 38 H 3.788402 1.936378 4.070612 9.705249 1.941836 39 H 5.285143 3.541958 4.966321 11.529389 2.717360 40 H 7.564616 6.049115 5.785966 15.040503 4.718577 41 H 7.581929 5.288361 5.856430 13.996088 4.713669 42 H 6.386353 3.225861 2.150125 12.831839 4.018109 43 H 3.353033 7.361697 8.692830 7.728324 5.838065 44 H 7.104399 2.100427 2.150102 11.873637 4.966251 45 H 4.102471 8.320232 9.925691 5.627656 7.129295 46 H 2.456167 5.747326 7.888876 5.644797 4.820526 47 H 5.842585 9.707869 11.458237 3.488539 8.913244 48 H 4.847533 7.635310 9.765358 3.488565 7.219165 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818642 4.482310 17 C 3.573398 3.637192 1.393821 3.638626 4.925898 18 C 3.677313 4.447535 5.913081 4.281669 2.220235 19 C 4.428746 4.394621 2.447022 4.838493 5.817748 20 C 4.743185 4.798092 2.435651 4.690827 6.173754 21 C 4.908810 2.534344 3.634436 6.131026 5.437111 22 C 3.915861 4.591315 6.199821 4.752885 2.436931 23 C 5.063109 5.076349 2.789100 5.180206 6.522414 24 C 4.944726 5.565176 7.049314 5.337740 3.586703 25 C 5.647764 3.482866 4.230579 6.577861 6.158291 26 C 6.169475 6.707353 8.342674 6.602210 4.727622 27 C 5.224440 5.801281 7.058295 5.391891 4.123073 28 C 7.360379 7.830121 9.444392 7.679133 5.974443 29 C 6.585161 7.066673 8.326632 6.662322 5.506887 30 C 7.541999 7.989971 9.440532 7.708105 6.303167 31 C 8.921024 9.314667 10.743308 9.019286 7.718508 32 H 1.092440 2.818194 2.632071 2.149122 2.107983 33 H 2.800627 1.090878 3.464902 4.150937 2.584235 34 H 2.763595 1.088427 2.829340 4.234782 3.124235 35 H 2.166123 4.184941 3.545956 1.089664 2.747349 36 H 2.173305 4.243530 2.706240 1.091576 3.444015 37 H 2.164023 4.701771 4.015483 1.092057 2.717031 38 H 3.226265 2.421530 2.732431 3.781750 3.762084 39 H 3.769775 3.874662 2.128794 3.657346 4.961793 40 H 5.135174 5.076603 3.422168 5.610737 6.452102 41 H 5.629619 5.706789 3.420859 5.400966 7.035452 42 H 5.100026 2.872168 3.948748 6.410298 5.617549 43 H 4.949695 5.471048 7.202028 5.791724 3.495944 44 H 6.495766 4.466435 5.026151 7.293369 6.997882 45 H 6.352795 6.890034 8.610559 6.900595 4.854689 46 H 4.573730 5.193755 6.211190 4.641330 3.716936 47 H 8.298167 8.735696 10.428532 8.649591 6.869482 48 H 7.048109 7.490921 8.572887 6.996088 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828714 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770558 4.311578 6.817366 4.527930 4.993320 22 C 6.655308 7.304540 1.365201 8.002885 8.564828 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911157 7.809540 1.474491 9.261410 9.175919 25 C 4.891879 4.334085 7.260520 5.559551 5.060144 26 C 9.121516 9.165392 2.508652 10.484641 10.527543 27 C 8.106971 7.588386 2.483274 9.410385 8.960097 28 C 10.315355 10.158983 3.777489 11.672004 11.535158 29 C 9.426479 8.755978 3.761400 10.713389 10.118210 30 C 10.455548 9.979255 4.268880 11.779441 11.353157 31 C 11.805005 11.200678 5.702460 13.114966 12.565618 32 H 2.729750 3.852395 4.308329 3.955249 4.813364 33 H 4.129990 4.489636 3.627308 5.458382 5.741182 34 H 2.885642 4.120908 4.780943 4.156779 5.109391 35 H 4.551909 3.852935 4.097888 5.573263 5.002622 36 H 3.361485 3.016071 5.347728 4.144484 3.856227 37 H 4.532276 4.639150 4.297095 5.493855 5.581744 38 H 4.018293 2.897637 4.945040 5.073159 4.216861 39 H 3.347142 1.082491 6.631366 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711104 4.810491 7.082707 4.396832 5.373121 43 H 7.574987 8.343805 2.209195 8.910943 9.590542 44 H 5.775776 4.881639 7.971019 6.339246 5.513389 45 H 9.244670 9.555661 2.738129 10.608530 10.890632 46 H 7.344154 6.628512 2.670668 8.604218 7.990007 47 H 11.246490 11.188692 4.651204 12.611127 12.563076 48 H 9.763943 8.836353 4.628264 10.997760 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064793 8.843784 0.000000 24 C 7.802314 2.535992 9.801304 0.000000 25 C 2.091251 7.685070 5.607214 7.944949 0.000000 26 C 8.860804 3.022857 11.099308 1.399540 9.080874 27 C 7.936782 3.768112 9.760558 1.398756 7.720637 28 C 9.888782 4.404176 12.203767 2.419884 9.895967 29 C 9.067194 4.948840 10.994796 2.420110 8.659399 30 C 9.985032 5.207663 12.159769 2.794542 9.706848 31 C 11.210621 6.617582 13.435054 4.228140 10.781448 32 H 4.949350 4.215000 4.827116 5.691298 6.038680 33 H 3.193495 3.840118 6.118093 4.646344 3.874322 34 H 2.645577 4.612652 5.095256 6.041788 4.138876 35 H 6.409983 4.863147 5.732622 4.903165 6.530394 36 H 6.161587 5.777404 4.325828 6.400535 6.584987 37 H 7.010158 4.625226 5.933988 5.362607 7.595335 38 H 3.695424 5.686337 5.117755 5.629170 3.157133 39 H 4.696116 7.296697 3.367186 7.442491 4.277547 40 H 5.036522 8.496842 2.160049 9.970514 6.306288 41 H 5.777094 9.441136 2.140363 9.854997 5.525639 42 H 1.080579 6.939705 5.170024 8.183472 3.150172 43 H 7.619119 1.079313 9.814889 2.940430 8.493798 44 H 3.135821 8.508929 6.193705 8.515208 1.080719 45 H 9.031171 2.725892 11.340424 2.160180 9.479231 46 H 7.315806 4.032306 8.856793 2.142823 6.987040 47 H 10.751077 5.063625 13.193138 3.402070 10.820741 48 H 9.376379 5.889390 11.147961 3.402579 8.736821 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384229 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143111 8.073154 7.520615 8.388542 33 H 5.737213 4.932112 6.831402 6.168570 7.019971 34 H 7.075905 6.483997 8.289702 7.789216 8.607700 35 H 6.228311 4.705090 7.171088 5.890008 7.028782 36 H 7.682931 6.378117 8.743789 7.617266 8.718047 37 H 6.505409 5.571006 7.606654 6.820935 7.747052 38 H 6.959870 5.265345 7.809274 6.338686 7.541538 39 H 8.828313 7.042243 9.714190 8.117323 9.400681 40 H 11.134246 10.228516 12.370567 11.558871 12.568287 41 H 11.231743 9.510610 12.167565 10.591838 11.879301 42 H 9.171246 8.481497 10.279455 9.667313 10.508081 43 H 2.911882 4.308458 4.245223 5.306971 5.283362 44 H 9.651423 8.140457 10.355420 8.957732 10.039813 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339454 3.261686 0.000000 34 H 9.971785 2.607930 1.776995 0.000000 35 H 8.275536 3.056799 4.260239 4.741855 0.000000 36 H 10.002453 2.497679 4.720026 4.531787 1.773557 37 H 9.062115 2.474145 4.856483 4.875072 1.772128 38 H 8.709863 4.038314 2.607912 3.470404 3.481978 39 H 10.552867 4.316417 4.532601 4.583813 3.554039 40 H 13.930727 4.477541 6.132898 4.634443 6.440768 41 H 13.029251 5.793654 6.596468 6.109980 5.567822 42 H 11.780014 4.913412 3.572568 2.544426 6.844850 43 H 6.622369 5.148460 4.681880 5.396948 5.917525 44 H 11.016939 6.969717 4.771449 5.191001 7.127654 45 H 4.579730 6.834841 5.941228 7.096662 6.686511 46 H 4.594104 5.578125 4.441451 5.976093 3.856713 47 H 2.673828 8.949025 7.719944 9.129491 8.186906 48 H 2.673286 8.049719 6.655078 8.309803 6.110525 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816385 0.000000 39 H 3.172103 4.713906 2.411615 0.000000 40 H 4.945651 6.135933 6.050706 4.946158 0.000000 41 H 4.526610 6.290915 4.766491 2.496798 4.293170 42 H 6.431118 7.187121 4.525688 5.368886 4.686327 43 H 6.811406 5.584011 6.681912 8.357019 9.336754 44 H 7.267929 8.342358 3.680389 4.659991 7.120937 45 H 7.986515 6.708134 7.486745 9.330546 11.168736 46 H 5.554990 4.968919 4.350184 6.025473 9.475608 47 H 9.725701 8.515247 8.840239 10.770725 13.271305 48 H 7.866964 7.239320 6.419469 8.091025 11.901733 41 42 43 44 45 41 H 0.000000 42 H 6.245814 0.000000 43 H 10.485732 7.604730 0.000000 44 H 5.789362 4.165970 9.320099 0.000000 45 H 11.665538 9.218113 2.251072 10.132422 0.000000 46 H 8.494193 7.927731 4.779865 7.380491 4.288990 47 H 13.217122 11.093180 4.694039 11.288023 2.451717 48 H 10.537394 10.067801 6.327532 8.914755 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715504419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3406 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3109 1660. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000684 -0.000003436 -0.000002358 2 9 0.000000537 -0.000002566 -0.000000367 3 9 -0.000000068 0.000001709 0.000000561 4 8 -0.000000181 0.000001846 0.000000847 5 7 0.000000443 -0.000000990 0.000003625 6 7 0.000000021 -0.000000172 -0.000001720 7 7 -0.000000019 0.000000218 0.000003898 8 7 0.000000187 -0.000001388 0.000006600 9 7 -0.000000428 0.000002540 -0.000000860 10 6 -0.000000184 0.000000376 0.000000063 11 6 0.000000088 -0.000000532 -0.000001789 12 6 0.000000287 -0.000001412 0.000001777 13 6 -0.000000147 0.000000527 0.000000250 14 6 -0.000000144 0.000001159 -0.000003318 15 6 0.000000482 -0.000001448 -0.000001919 16 6 -0.000000170 -0.000000811 -0.000000220 17 6 -0.000000511 0.000002242 0.000000682 18 6 0.000000096 -0.000001483 -0.000002027 19 6 0.000000483 -0.000000461 0.000000293 20 6 -0.000000474 0.000002716 0.000000835 21 6 -0.000000324 -0.000001884 0.000004517 22 6 0.000000730 -0.000003274 -0.000002262 23 6 -0.000000689 0.000001297 0.000000113 24 6 0.000000280 -0.000000523 -0.000001622 25 6 -0.000000266 0.000000440 0.000006185 26 6 0.000000498 -0.000001622 -0.000001987 27 6 -0.000000189 0.000001363 -0.000001484 28 6 0.000000153 -0.000000855 -0.000001652 29 6 -0.000000460 0.000001985 -0.000000819 30 6 -0.000000123 0.000001112 -0.000001470 31 6 -0.000000471 0.000001768 -0.000000917 32 1 0.000000354 -0.000001394 -0.000002228 33 1 0.000000299 -0.000001671 0.000001568 34 1 0.000000537 -0.000002681 0.000001127 35 1 -0.000000399 0.000002312 -0.000002711 36 1 -0.000000233 0.000001823 -0.000003071 37 1 -0.000000100 0.000000829 -0.000004539 38 1 -0.000000445 0.000001712 0.000002108 39 1 -0.000000662 0.000003372 0.000001002 40 1 0.000000257 -0.000001562 -0.000000297 41 1 -0.000000867 0.000004075 0.000001047 42 1 0.000000609 -0.000003242 0.000004116 43 1 0.000000925 -0.000004334 -0.000002616 44 1 -0.000000408 0.000001433 0.000007024 45 1 0.000000636 -0.000002937 -0.000002638 46 1 -0.000000333 0.000001953 -0.000000749 47 1 0.000000381 -0.000001556 -0.000002168 48 1 -0.000000670 0.000003423 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007024 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000081 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 5.23D-11 DEPred=-3.13D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.27111224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47074 0.52926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64326 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94260 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 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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=-2.849497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737055 2.564739 2 9 0 -3.544779 -1.107368 1.738456 3 9 0 -7.011338 -1.099635 -1.401428 4 8 0 -0.866042 0.263493 -1.274684 5 7 0 -2.120268 2.042331 0.700337 6 7 0 1.542526 -1.025595 0.240071 7 7 0 -1.828659 2.733630 -0.426319 8 7 0 -3.467604 3.764076 0.718051 9 7 0 8.636037 0.981134 -1.648127 10 6 0 -1.556168 -0.220555 -0.145396 11 6 0 -0.890702 -1.571303 0.260469 12 6 0 -1.423965 0.804106 1.004493 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808298 -2.532553 -0.929246 15 6 0 0.475833 -1.395606 0.874111 16 6 0 -3.959173 -0.888796 0.467914 17 6 0 -3.520965 -0.258238 -1.770971 18 6 0 2.648813 -0.981797 1.064799 19 6 0 -5.295035 -1.111727 0.193880 20 6 0 -4.854968 -0.468479 -2.098805 21 6 0 -3.099386 2.671302 1.364268 22 6 0 2.405623 -1.334656 2.360995 23 6 0 -5.718572 -0.891587 -1.105082 24 6 0 3.945440 -0.568350 0.497398 25 6 0 -2.664441 3.753309 -0.371651 26 6 0 5.125022 -0.624067 1.248525 27 6 0 4.006335 -0.107669 -0.821914 28 6 0 6.332202 -0.226196 0.702666 29 6 0 5.208920 0.291831 -1.378939 30 6 0 6.379051 0.234979 -0.616903 31 6 0 7.627763 0.647623 -1.187556 32 1 0 -1.534385 -2.011843 1.025335 33 1 0 -0.367363 1.031244 1.152873 34 1 0 -1.840876 0.414381 1.931301 35 1 0 -0.152129 -2.126607 -1.698673 36 1 0 -1.796697 -2.698733 -1.361668 37 1 0 -0.410320 -3.496107 -0.604029 38 1 0 -1.061905 1.216703 -1.353999 39 1 0 -2.822821 0.065054 -2.532458 40 1 0 -5.975418 -1.444176 0.967232 41 1 0 -5.224022 -0.310135 -3.104704 42 1 0 -3.501644 2.306748 2.298580 43 1 0 3.091893 -1.375255 3.193041 44 1 0 -2.689588 4.510789 -1.142070 45 1 0 5.107738 -0.987301 2.269381 46 1 0 3.094599 -0.066062 -1.404041 47 1 0 7.240180 -0.273798 1.292387 48 1 0 5.246049 0.648944 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621146 4.258392 6.295939 0.000000 5 N 5.098847 3.609366 6.181580 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123689 4.800007 7 N 5.965148 4.731235 6.519580 2.783511 1.353620 8 N 7.173630 4.977765 6.380120 4.795122 2.186329 9 N 9.344851 12.814174 15.787046 9.536455 11.060720 10 C 3.868211 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690261 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907566 4.078739 6.383879 2.817896 5.030543 15 C 1.746420 4.122559 7.830926 3.028294 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468010 17 C 6.263106 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231386 9.970691 4.402061 5.658826 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974328 3.823184 6.096918 4.213008 1.339807 22 C 1.715954 5.987195 10.143482 5.145487 5.886044 23 C 7.484981 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611448 11.132780 5.194478 6.606788 25 C 7.101053 5.371566 6.595984 4.028463 2.091107 26 C 4.702330 8.697072 12.431398 6.561037 7.739794 27 C 4.972724 8.035808 11.077407 4.907425 6.668959 28 C 6.075434 9.970160 13.536624 7.480938 8.751598 29 C 6.288948 9.396976 12.299244 6.075923 7.816946 30 C 6.760021 10.287469 13.479585 7.274948 8.788633 31 C 8.189623 11.681919 14.744557 8.502933 10.026638 32 H 2.768344 2.316959 6.059564 3.303623 4.109161 33 H 3.302327 3.874602 7.430175 2.594447 2.073587 34 H 3.426748 2.292639 6.335061 3.354312 2.059989 35 H 4.375190 4.935866 6.942030 2.530221 5.197005 36 H 4.777783 3.898590 5.454464 3.106199 5.180179 37 H 3.805485 4.584555 7.067699 3.846044 5.941345 38 H 5.231083 4.596655 6.384624 0.976351 2.453994 39 H 6.480288 4.487371 4.492150 2.334600 3.854110 40 H 6.918755 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761303 5.444788 42 H 5.873648 3.460027 6.132817 4.887689 2.128966 43 H 2.451548 6.799486 11.102270 6.189614 6.712682 44 H 8.037837 6.371222 7.086723 4.624113 3.132391 45 H 4.431611 8.669622 12.663311 7.057686 7.992786 46 H 4.903115 7.418958 10.158654 3.976433 6.005711 47 H 6.773650 10.826318 14.527368 8.519940 9.660899 48 H 7.111388 9.874376 12.421811 6.227050 8.113330 6 7 8 9 10 6 N 0.000000 7 N 5.093205 0.000000 8 N 6.947720 2.248898 0.000000 9 N 7.609872 10.680539 12.642851 0.000000 10 C 3.224683 2.979996 4.502934 10.372237 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568223 2.435994 3.608314 10.405353 1.545851 13 C 4.668199 3.413900 4.411655 11.817382 1.534907 14 C 3.027309 5.387649 7.030863 10.102389 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508114 4.296594 4.685449 12.907889 2.568488 17 C 5.502006 3.690970 4.730442 12.220631 2.550360 18 C 1.380567 6.006295 7.749458 6.860023 4.441388 19 C 6.838260 5.214133 5.233327 14.207316 3.858552 20 C 6.834372 4.712670 5.270102 13.576144 3.841790 21 C 6.039720 2.196551 1.321868 12.233207 3.608801 22 C 2.310579 6.499940 7.949285 7.762345 4.818611 23 C 7.385861 5.360442 5.483235 14.486434 4.323990 24 C 2.459530 6.715396 8.589053 5.385711 5.549940 25 C 6.396147 1.319570 1.353749 11.705347 4.131713 26 C 3.743325 7.901450 9.662837 4.826437 6.836969 27 C 2.835622 6.502048 8.556966 4.827242 5.604628 28 C 4.877912 8.754132 10.581054 3.505928 7.933828 29 C 4.218916 7.509819 9.577887 3.506099 6.895693 30 C 5.071038 8.581730 10.544821 2.591169 7.962257 31 C 6.470540 9.713641 11.681215 1.157571 9.283557 32 H 3.325163 4.971259 6.098607 10.933563 2.140047 33 H 2.951520 2.743602 4.155591 9.429174 2.160037 34 H 4.047369 3.307180 3.916463 11.085992 2.190176 35 H 2.800503 5.296370 7.178654 9.321613 2.831436 36 H 4.063911 5.512393 6.991786 11.066410 2.771018 37 H 3.260298 6.391627 7.987812 10.147532 3.500365 38 H 3.788406 1.936380 4.070612 9.705261 1.941835 39 H 5.285138 3.541960 4.966318 11.529383 2.717360 40 H 7.564619 6.049105 5.785942 15.040508 4.718577 41 H 7.581924 5.288359 5.856420 13.996079 4.713669 42 H 6.386362 3.225862 2.150125 12.831877 4.018103 43 H 3.353033 7.361694 8.692831 7.728325 5.838062 44 H 7.104410 2.100426 2.150102 11.873683 4.966247 45 H 4.102475 8.320200 9.925658 5.627655 7.129284 46 H 2.456163 5.747406 7.888963 5.644797 4.820548 47 H 5.842587 9.707853 11.458225 3.488538 8.913237 48 H 4.847531 7.635386 9.765448 3.488565 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818639 4.482313 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447539 5.913081 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838488 5.817750 20 C 4.743184 4.798095 2.435651 4.690821 6.173753 21 C 4.908804 2.534343 3.634426 6.131020 5.437112 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180200 6.522414 24 C 4.944727 5.565185 7.049315 5.337737 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169477 6.707344 8.342670 6.602220 4.727624 27 C 5.224437 5.801315 7.058302 5.391871 4.123073 28 C 7.360380 7.830118 9.444388 7.679138 5.974444 29 C 6.585159 7.066706 8.326639 6.662303 5.506886 30 C 7.541999 7.989987 9.440534 7.708099 6.303167 31 C 8.921023 9.314685 10.743310 9.019278 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829345 4.234780 3.124234 35 H 2.166123 4.184944 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781753 3.762083 39 H 3.769773 3.874664 2.128794 3.657342 4.961790 40 H 5.135174 5.076603 3.422168 5.610733 6.452106 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100019 2.872167 3.948738 6.410289 5.617549 43 H 4.949695 5.471045 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352800 6.890008 8.610552 6.900616 4.854692 46 H 4.573725 5.193808 6.211204 4.641295 3.716934 47 H 8.298169 8.735683 10.428526 8.649603 6.869483 48 H 7.048105 7.490967 8.572898 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770541 4.311572 6.817376 4.527912 4.993312 22 C 6.655312 7.304537 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911161 7.809537 1.474491 9.261413 9.175915 25 C 4.891864 4.334078 7.260529 5.559534 5.060134 26 C 9.121515 9.165385 2.508653 10.484641 10.527537 27 C 8.106981 7.588387 2.483274 9.410391 8.960096 28 C 10.315355 10.158976 3.777489 11.672004 11.535151 29 C 9.426488 8.755978 3.761400 10.713394 10.118207 30 C 10.455552 9.979251 4.268880 11.779443 11.353152 31 C 11.805010 11.200674 5.702460 13.114969 12.565613 32 H 2.729752 3.852396 4.308329 3.955252 4.813366 33 H 4.129990 4.489636 3.627314 5.458383 5.741182 34 H 2.885646 4.120913 4.780946 4.156784 5.109397 35 H 4.551907 3.852931 4.097883 5.573260 5.002618 36 H 3.361480 3.016065 5.347726 4.144477 3.856219 37 H 4.532272 4.639144 4.297096 5.493849 5.581736 38 H 4.018290 2.897635 4.945039 5.073155 4.216859 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711087 4.810485 7.082716 4.396815 5.373114 43 H 7.574991 8.343802 2.209195 8.910948 9.590541 44 H 5.775761 4.881631 7.971028 6.339227 5.513376 45 H 9.244666 9.555652 2.738130 10.608528 10.890625 46 H 7.344168 6.628518 2.670667 8.604227 7.990009 47 H 11.246488 11.188684 4.651205 12.611125 12.563068 48 H 9.763956 8.836356 4.628265 10.997768 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064780 8.843786 0.000000 24 C 7.802332 2.535992 9.801303 0.000000 25 C 2.091251 7.685069 5.607199 7.944968 0.000000 26 C 8.860799 3.022856 11.099305 1.399540 9.080866 27 C 7.936835 3.768114 9.760560 1.398756 7.720696 28 C 9.888785 4.404176 12.203764 2.419884 9.895969 29 C 9.067250 4.948842 10.994797 2.420110 8.659462 30 C 9.985063 5.207663 12.159768 2.794542 9.706882 31 C 11.210657 6.617582 13.435052 4.228139 10.781487 32 H 4.949339 4.215001 4.827118 5.691298 6.038673 33 H 3.193498 3.840116 6.118094 4.646355 3.874323 34 H 2.645576 4.612648 5.095262 6.041795 4.138875 35 H 6.409981 4.863146 5.732618 4.903159 6.530398 36 H 6.161575 5.777406 4.325820 6.400531 6.584980 37 H 7.010150 4.625232 5.933980 5.362606 7.595333 38 H 3.695424 5.686331 5.117752 5.629173 3.157134 39 H 4.696114 7.296691 3.367186 7.442485 4.277545 40 H 5.036503 8.496848 2.160048 9.970519 6.306269 41 H 5.777089 9.441133 2.140363 9.854991 5.525632 42 H 1.080579 6.939707 5.170012 8.183490 3.150172 43 H 7.619120 1.079313 9.814891 2.940431 8.493797 44 H 3.135821 8.508929 6.193688 8.515228 1.080719 45 H 9.031140 2.725889 11.340420 2.160181 9.479198 46 H 7.315883 4.032309 8.856797 2.142823 6.987128 47 H 10.751066 5.063623 13.193133 3.402070 10.820727 48 H 9.376457 5.889393 11.147963 3.402579 8.736910 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737203 4.932154 6.831399 6.168609 7.019989 34 H 7.075895 6.484027 8.289698 7.789244 8.607713 35 H 6.228317 4.705065 7.171091 5.889985 7.028772 36 H 7.682939 6.378098 8.743793 7.617247 8.718039 37 H 6.505427 5.570980 7.606666 6.820910 7.747046 38 H 6.959859 5.265371 7.809267 6.338712 7.541547 39 H 8.828303 7.042241 9.714180 8.117321 9.400674 40 H 11.134249 10.228524 12.370570 11.558878 12.568292 41 H 11.231735 9.510605 12.167556 10.591833 11.879294 42 H 9.171241 8.481547 10.279459 9.667366 10.508112 43 H 2.911879 4.308462 4.245222 5.306974 5.283364 44 H 9.651416 8.140518 10.355423 8.957798 10.039849 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339474 3.261684 0.000000 34 H 9.971800 2.607925 1.776995 0.000000 35 H 8.275525 3.056800 4.260242 4.741855 0.000000 36 H 10.002443 2.497681 4.720026 4.531785 1.773557 37 H 9.062107 2.474144 4.856486 4.875069 1.772128 38 H 8.709874 4.038313 2.607909 3.470405 3.481984 39 H 10.552860 4.316417 4.532600 4.583818 3.554035 40 H 13.930732 4.477544 6.132899 4.634448 6.440765 41 H 13.029242 5.793656 6.596468 6.109987 5.567817 42 H 11.780049 4.913399 3.572572 2.544425 6.844846 43 H 6.622370 5.148461 4.681878 5.396943 5.917523 44 H 11.016981 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834847 5.941199 7.096636 6.686529 46 H 4.594104 5.578120 4.441516 5.976139 3.856669 47 H 2.673828 8.949029 7.719929 9.129478 8.186915 48 H 2.673286 8.049716 6.655132 8.309844 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945644 6.135927 6.050703 4.946158 0.000000 41 H 4.526602 6.290908 4.766489 2.496798 4.293169 42 H 6.431104 7.187110 4.525688 5.368884 4.686307 43 H 6.811409 5.584017 6.681906 8.357013 9.336762 44 H 7.267922 8.342358 3.680390 4.659988 7.120916 45 H 7.986535 6.708170 7.486722 9.330534 11.168736 46 H 5.554956 4.968871 4.350232 6.025477 9.475619 47 H 9.725712 8.515270 8.840225 10.770712 13.271306 48 H 7.866935 7.239281 6.419509 8.091026 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485729 7.604732 0.000000 44 H 5.789352 4.165970 9.320098 0.000000 45 H 11.665530 9.218084 2.251063 10.132388 0.000000 46 H 8.494191 7.927802 4.779870 7.380583 4.288990 47 H 13.217112 11.093170 4.694036 11.288009 2.451716 48 H 10.537390 10.067874 6.327536 8.914852 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716751727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000740 -0.000003549 -0.000002443 2 9 0.000000501 -0.000002538 -0.000000463 3 9 -0.000000330 0.000001677 0.000000473 4 8 -0.000000328 0.000001698 0.000000717 5 7 0.000000223 -0.000001123 0.000003468 6 7 0.000000111 -0.000000318 -0.000001677 7 7 -0.000000234 0.000000536 0.000004351 8 7 0.000000146 -0.000001109 0.000006143 9 7 -0.000000464 0.000002518 -0.000000833 10 6 -0.000000020 0.000000091 0.000000208 11 6 0.000000136 -0.000000428 -0.000001810 12 6 0.000000241 -0.000001482 0.000001625 13 6 -0.000000092 0.000000536 0.000000349 14 6 -0.000000169 0.000001234 -0.000003131 15 6 0.000000271 -0.000001203 -0.000001960 16 6 0.000000158 -0.000000808 -0.000000026 17 6 -0.000000486 0.000002300 0.000000662 18 6 0.000000370 -0.000001400 -0.000001923 19 6 0.000000071 -0.000000463 -0.000000026 20 6 -0.000000550 0.000002705 0.000000767 21 6 0.000000205 -0.000001925 0.000004614 22 6 0.000000680 -0.000003184 -0.000002421 23 6 -0.000000255 0.000001307 0.000000441 24 6 0.000000118 -0.000000600 -0.000001716 25 6 -0.000000278 0.000000408 0.000006073 26 6 0.000000318 -0.000001576 -0.000002124 27 6 -0.000000210 0.000001211 -0.000001059 28 6 0.000000216 -0.000000793 -0.000001887 29 6 -0.000000403 0.000002041 -0.000000876 30 6 -0.000000177 0.000001010 -0.000001227 31 6 -0.000000308 0.000001860 -0.000001037 32 1 0.000000329 -0.000001488 -0.000002243 33 1 0.000000286 -0.000001621 0.000001633 34 1 0.000000500 -0.000002750 0.000001202 35 1 -0.000000377 0.000002306 -0.000002774 36 1 -0.000000285 0.000001785 -0.000003120 37 1 -0.000000044 0.000000787 -0.000004586 38 1 -0.000000413 0.000001804 0.000002082 39 1 -0.000000671 0.000003369 0.000000953 40 1 0.000000312 -0.000001550 -0.000000272 41 1 -0.000000808 0.000004077 0.000001092 42 1 0.000000541 -0.000003327 0.000004267 43 1 0.000000895 -0.000004331 -0.000002594 44 1 -0.000000443 0.000001427 0.000007078 45 1 0.000000647 -0.000003008 -0.000002600 46 1 -0.000000367 0.000002019 -0.000000793 47 1 0.000000358 -0.000001592 -0.000002193 48 1 -0.000000659 0.000003462 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007078 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000018 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -5.68D-11 DEPred=-2.85D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.99042176D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77429868D-03 Skip linear search -- no minimum in search direction. 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 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 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0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.982734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737062 2.564740 2 9 0 -3.544777 -1.107363 1.738460 3 9 0 -7.011342 -1.099636 -1.401417 4 8 0 -0.866044 0.263483 -1.274691 5 7 0 -2.120262 2.042332 0.700325 6 7 0 1.542524 -1.025596 0.240073 7 7 0 -1.828652 2.733626 -0.426336 8 7 0 -3.467587 3.764086 0.718035 9 7 0 8.636031 0.981154 -1.648119 10 6 0 -1.556168 -0.220559 -0.145399 11 6 0 -0.890703 -1.571307 0.260471 12 6 0 -1.423962 0.804107 1.004486 13 6 0 -3.034905 -0.459613 -0.480260 14 6 0 -0.808301 -2.532561 -0.929241 15 6 0 0.475831 -1.395609 0.874113 16 6 0 -3.959173 -0.888795 0.467919 17 6 0 -3.520968 -0.258246 -1.770970 18 6 0 2.648812 -0.981799 1.064801 19 6 0 -5.295036 -1.111725 0.193888 20 6 0 -4.854972 -0.468486 -2.098800 21 6 0 -3.099373 2.671313 1.364256 22 6 0 2.405622 -1.334661 2.360996 23 6 0 -5.718575 -0.891589 -1.105074 24 6 0 3.945438 -0.568349 0.497400 25 6 0 -2.664429 3.753309 -0.371670 26 6 0 5.125025 -0.624098 1.248517 27 6 0 4.006326 -0.107633 -0.821899 28 6 0 6.332204 -0.226223 0.702659 29 6 0 5.208911 0.291872 -1.378922 30 6 0 6.379047 0.234989 -0.616897 31 6 0 7.627758 0.647638 -1.187548 32 1 0 -1.534387 -2.011844 1.025338 33 1 0 -0.367359 1.031242 1.152864 34 1 0 -1.840874 0.414386 1.931295 35 1 0 -0.152132 -2.126617 -1.698670 36 1 0 -1.796700 -2.698742 -1.361662 37 1 0 -0.410322 -3.496113 -0.604021 38 1 0 -1.061905 1.216692 -1.354009 39 1 0 -2.822825 0.065043 -2.532459 40 1 0 -5.975418 -1.444171 0.967242 41 1 0 -5.224028 -0.310146 -3.104699 42 1 0 -3.501630 2.306765 2.298571 43 1 0 3.091893 -1.375259 3.193042 44 1 0 -2.689574 4.510786 -1.142092 45 1 0 5.107745 -0.987363 2.269361 46 1 0 3.094586 -0.066001 -1.404018 47 1 0 7.240186 -0.273850 1.292372 48 1 0 5.246034 0.649014 -2.401568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621151 4.258393 6.295939 0.000000 5 N 5.098854 3.609370 6.181582 2.939057 0.000000 6 N 2.557018 5.304006 8.710258 3.123689 4.800001 7 N 5.965154 4.731239 6.519583 2.783510 1.353620 8 N 7.173636 4.977775 6.380131 4.795123 2.186329 9 N 9.344851 12.814168 15.787047 9.536453 11.060701 10 C 3.868214 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359761 2.392442 3.842352 12 C 3.690268 2.947930 6.374279 2.407944 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913775 14 C 3.907563 4.078740 6.383882 2.817894 5.030544 15 C 1.746420 4.122557 7.830926 3.028295 4.311536 16 C 5.224232 1.354168 3.585332 3.732543 3.468013 17 C 6.263107 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231382 9.970691 4.402063 5.658822 19 C 6.523384 2.334337 2.343256 4.864555 4.503748 20 C 7.400925 4.104795 2.352579 4.138415 4.649510 21 C 5.974334 3.823193 6.096926 4.213009 1.339807 22 C 1.715954 5.987192 10.143481 5.145492 5.886046 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611444 11.132780 5.194478 6.606780 25 C 7.101060 5.371572 6.595992 4.028464 2.091107 26 C 4.702330 8.697072 12.431400 6.561043 7.739803 27 C 4.972723 8.035799 11.077406 4.907417 6.668927 28 C 6.075434 9.970158 13.536625 7.480943 8.751601 29 C 6.288947 9.396966 12.299243 6.075915 7.816914 30 C 6.760021 10.287463 13.479585 7.274947 8.788618 31 C 8.189622 11.681913 14.744557 8.502932 10.026621 32 H 2.768343 2.316958 6.059563 3.303623 4.109164 33 H 3.302334 3.874602 7.430175 2.594449 2.073587 34 H 3.426755 2.292639 6.335059 3.354312 2.059989 35 H 4.375188 4.935867 6.942032 2.530218 5.197003 36 H 4.777780 3.898592 5.454468 3.106197 5.180180 37 H 3.805479 4.584556 7.067702 3.846042 5.941346 38 H 5.231088 4.596657 6.384625 0.976351 2.453994 39 H 6.480290 4.487371 4.492150 2.334599 3.854110 40 H 6.918753 2.572204 2.608139 5.835071 5.204727 41 H 8.358692 5.187642 2.592095 4.761303 5.444788 42 H 5.873654 3.460037 6.132827 4.887691 2.128966 43 H 2.451548 6.799483 11.102269 6.189618 6.712684 44 H 8.037843 6.371228 7.086732 4.624113 3.132392 45 H 4.431610 8.669625 12.663313 7.057696 7.992810 46 H 4.903114 7.418945 10.158651 3.976415 6.005661 47 H 6.773650 10.826319 14.527370 8.519948 9.660911 48 H 7.111387 9.874364 12.421810 6.227037 8.113285 6 7 8 9 10 6 N 0.000000 7 N 5.093199 0.000000 8 N 6.947713 2.248898 0.000000 9 N 7.609872 10.680520 12.642823 0.000000 10 C 3.224681 2.979997 4.502937 10.372233 0.000000 11 C 2.493755 4.459136 5.942736 10.045717 1.559517 12 C 3.568217 2.435994 3.608315 10.405340 1.545851 13 C 4.668198 3.413902 4.411662 11.817379 1.534907 14 C 3.027312 5.387648 7.030867 10.102395 2.553246 15 C 1.294894 4.904323 6.495950 8.865637 2.559134 16 C 5.508112 4.296597 4.685458 12.907885 2.568488 17 C 5.502006 3.690971 4.730449 12.220632 2.550360 18 C 1.380567 6.006292 7.749452 6.860023 4.441388 19 C 6.838259 5.214137 5.233339 14.207314 3.858552 20 C 6.834373 4.712671 5.270110 13.576146 3.841790 21 C 6.039713 2.196551 1.321868 12.233182 3.608804 22 C 2.310579 6.499942 7.949285 7.762345 4.818612 23 C 7.385861 5.360445 5.483246 14.486434 4.323990 24 C 2.459529 6.715388 8.589040 5.385711 5.549938 25 C 6.396140 1.319570 1.353749 11.705321 4.131714 26 C 3.743324 7.901459 9.662844 4.826437 6.836972 27 C 2.835624 6.502014 8.556926 4.827242 5.604619 28 C 4.877911 8.754136 10.581054 3.505928 7.933830 29 C 4.218917 7.509785 9.577845 3.506099 6.895684 30 C 5.071038 8.581714 10.544798 2.591169 7.962253 31 C 6.470540 9.713623 11.681189 1.157571 9.283553 32 H 3.325163 4.971260 6.098611 10.933564 2.140047 33 H 2.951512 2.743603 4.155589 9.429160 2.160037 34 H 4.047364 3.307181 3.916463 11.085980 2.190176 35 H 2.800506 5.296368 7.178655 9.321620 2.831435 36 H 4.063913 5.512393 6.991792 11.066416 2.771018 37 H 3.260300 6.391626 7.987816 10.147540 3.500365 38 H 3.788404 1.936379 4.070612 9.705253 1.941836 39 H 5.285140 3.541959 4.966322 11.529384 2.717360 40 H 7.564617 6.049109 5.785954 15.040504 4.718577 41 H 7.581926 5.288360 5.856428 13.996082 4.713669 42 H 6.386356 3.225862 2.150125 12.831852 4.018107 43 H 3.353033 7.361697 8.692831 7.728324 5.838064 44 H 7.104404 2.100426 2.150102 11.873655 4.966249 45 H 4.102472 8.320225 9.925684 5.627656 7.129292 46 H 2.456166 5.747351 7.888903 5.644797 4.820531 47 H 5.842586 9.707867 11.458237 3.488539 8.913242 48 H 4.847533 7.635334 9.765387 3.488565 7.219170 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818641 4.482311 17 C 3.573398 3.637194 1.393821 3.638624 4.925897 18 C 3.677313 4.447536 5.913081 4.281669 2.220235 19 C 4.428746 4.394622 2.447022 4.838490 5.817749 20 C 4.743184 4.798094 2.435651 4.690823 6.173753 21 C 4.908807 2.534344 3.634432 6.131023 5.437112 22 C 3.915862 4.591314 6.199821 4.752886 2.436930 23 C 5.063109 5.076350 2.789100 5.180203 6.522414 24 C 4.944726 5.565179 7.049314 5.337739 3.586703 25 C 5.647763 3.482866 4.230574 6.577861 6.158292 26 C 6.169476 6.707350 8.342673 6.602213 4.727622 27 C 5.224439 5.801291 7.058296 5.391885 4.123073 28 C 7.360379 7.830121 9.444390 7.679134 5.974443 29 C 6.585160 7.066683 8.326633 6.662317 5.506887 30 C 7.541999 7.989976 9.440531 7.708103 6.303167 31 C 8.921024 9.314673 10.743307 9.019284 7.718508 32 H 1.092440 2.818192 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584237 34 H 2.763594 1.088427 2.829343 4.234781 3.124234 35 H 2.166123 4.184942 3.545956 1.089664 2.747348 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164023 4.701771 4.015481 1.092057 2.717032 38 H 3.226266 2.421530 2.732429 3.781751 3.762084 39 H 3.769773 3.874663 2.128794 3.657344 4.961791 40 H 5.135174 5.076603 3.422168 5.610735 6.452104 41 H 5.629618 5.706791 3.420859 5.400962 7.035451 42 H 5.100023 2.872168 3.948745 6.410294 5.617549 43 H 4.949695 5.471047 7.202028 5.791725 3.495944 44 H 6.495765 4.466434 5.026145 7.293368 6.997883 45 H 6.352796 6.890027 8.610557 6.900601 4.854690 46 H 4.573729 5.193770 6.211193 4.641320 3.716936 47 H 8.298168 8.735693 10.428530 8.649594 6.869482 48 H 7.048108 7.490935 8.572889 6.996080 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828712 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770550 4.311577 6.817370 4.527922 4.993318 22 C 6.655310 7.304539 1.365201 8.002887 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809538 1.474491 9.261411 9.175916 25 C 4.891871 4.334082 7.260524 5.559542 5.060139 26 C 9.121516 9.165389 2.508652 10.484641 10.527540 27 C 8.106974 7.588384 2.483274 9.410386 8.960095 28 C 10.315355 10.158980 3.777489 11.672004 11.535154 29 C 9.426481 8.755976 3.761400 10.713390 10.118207 30 C 10.455549 9.979252 4.268880 11.779441 11.353154 31 C 11.805006 11.200674 5.702460 13.114966 12.565615 32 H 2.729751 3.852395 4.308329 3.955250 4.813365 33 H 4.129990 4.489636 3.627310 5.458383 5.741182 34 H 2.885644 4.120912 4.780943 4.156782 5.109395 35 H 4.551908 3.852933 4.097885 5.573261 5.002620 36 H 3.361482 3.016067 5.347727 4.144480 3.856222 37 H 4.532274 4.639146 4.297096 5.493851 5.581739 38 H 4.018291 2.897636 4.945040 5.073156 4.216859 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711097 4.810490 7.082710 4.396825 5.373121 43 H 7.574990 8.343804 2.209195 8.910946 9.590542 44 H 5.775767 4.881635 7.971024 6.339235 5.513382 45 H 9.244670 9.555657 2.738129 10.608530 10.890629 46 H 7.344157 6.628512 2.670668 8.604220 7.990006 47 H 11.246490 11.188689 4.651204 12.611126 12.563072 48 H 9.763946 8.836351 4.628264 10.997761 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064788 8.843785 0.000000 24 C 7.802321 2.535992 9.801303 0.000000 25 C 2.091251 7.685071 5.607207 7.944957 0.000000 26 C 8.860805 3.022857 11.099306 1.399540 9.080875 27 C 7.936799 3.768113 9.760557 1.398756 7.720657 28 C 9.888786 4.404176 12.203765 2.419884 9.895972 29 C 9.067213 4.948841 10.994795 2.420110 8.659421 30 C 9.985043 5.207663 12.159768 2.794542 9.706861 31 C 11.210634 6.617581 13.435052 4.228139 10.781464 32 H 4.949344 4.215001 4.827116 5.691298 6.038676 33 H 3.193496 3.840118 6.118094 4.646347 3.874323 34 H 2.645576 4.612650 5.095260 6.041790 4.138876 35 H 6.409983 4.863146 5.732620 4.903162 6.530397 36 H 6.161581 5.777405 4.325823 6.400533 6.584983 37 H 7.010154 4.625229 5.933983 5.362608 7.595334 38 H 3.695424 5.686335 5.117753 5.629171 3.157134 39 H 4.696117 7.296694 3.367186 7.442487 4.277547 40 H 5.036513 8.496845 2.160048 9.970516 6.306277 41 H 5.777094 9.441134 2.140363 9.854993 5.525637 42 H 1.080579 6.939706 5.170021 8.183478 3.150172 43 H 7.619119 1.079313 9.814891 2.940430 8.493799 44 H 3.135821 8.508930 6.193696 8.515217 1.080719 45 H 9.031164 2.725891 11.340423 2.160180 9.479225 46 H 7.315829 4.032307 8.856792 2.142823 6.987068 47 H 10.751076 5.063624 13.193136 3.402070 10.820741 48 H 9.376404 5.889391 11.147960 3.402579 8.736850 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143111 8.073155 7.520614 8.388542 33 H 5.737211 4.932125 6.831402 6.168581 7.019977 34 H 7.075902 6.484005 8.289700 7.789224 8.607704 35 H 6.228311 4.705082 7.171087 5.890001 7.028778 36 H 7.682933 6.378111 8.743790 7.617260 8.718044 37 H 6.505416 5.571001 7.606658 6.820929 7.747052 38 H 6.959867 5.265353 7.809272 6.338694 7.541541 39 H 8.828308 7.042240 9.714185 8.117320 9.400676 40 H 11.134248 10.228518 12.370569 11.558873 12.568289 41 H 11.231739 9.510606 12.167560 10.591834 11.879296 42 H 9.171246 8.481513 10.279458 9.667330 10.508092 43 H 2.911881 4.308459 4.245222 5.306972 5.283362 44 H 9.651425 8.140478 10.355425 8.957755 10.039828 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339460 3.261685 0.000000 34 H 9.971789 2.607927 1.776995 0.000000 35 H 8.275532 3.056799 4.260240 4.741855 0.000000 36 H 10.002449 2.497680 4.720026 4.531786 1.773557 37 H 9.062114 2.474145 4.856484 4.875070 1.772128 38 H 8.709867 4.038314 2.607911 3.470404 3.481981 39 H 10.552862 4.316417 4.532600 4.583816 3.554037 40 H 13.930729 4.477542 6.132899 4.634446 6.440767 41 H 13.029245 5.793655 6.596469 6.109985 5.567820 42 H 11.780026 4.913405 3.572570 2.544426 6.844849 43 H 6.622369 5.148460 4.681880 5.396945 5.917523 44 H 11.016956 6.969713 4.771449 5.191001 7.127657 45 H 4.579730 6.834843 5.941221 7.096654 6.686515 46 H 4.594104 5.578124 4.441470 5.976106 3.856700 47 H 2.673828 8.949026 7.719940 9.129488 8.186907 48 H 2.673286 8.049718 6.655094 8.309814 6.110515 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816387 0.000000 39 H 3.172098 4.713903 2.411615 0.000000 40 H 4.945648 6.135930 6.050704 4.946158 0.000000 41 H 4.526605 6.290910 4.766489 2.496798 4.293170 42 H 6.431112 7.187115 4.525689 5.368888 4.686319 43 H 6.811407 5.584014 6.681910 8.357017 9.336759 44 H 7.267925 8.342358 3.680389 4.659990 7.120925 45 H 7.986520 6.708145 7.486738 9.330541 11.168737 46 H 5.554979 4.968907 4.350197 6.025471 9.475611 47 H 9.725704 8.515255 8.840235 10.770719 13.271306 48 H 7.866955 7.239311 6.419481 8.091022 11.901735 41 42 43 44 45 41 H 0.000000 42 H 6.245815 0.000000 43 H 10.485731 7.604731 0.000000 44 H 5.789358 4.165970 9.320100 0.000000 45 H 11.665534 9.218106 2.251069 10.132415 0.000000 46 H 8.494190 7.927752 4.779866 7.380521 4.288990 47 H 13.217117 11.093180 4.694038 11.288024 2.451717 48 H 10.537390 10.067824 6.327533 8.914787 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716579041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2169 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2414 908. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000737 -0.000003491 -0.000002394 2 9 0.000000518 -0.000002555 -0.000000395 3 9 -0.000000251 0.000001684 0.000000500 4 8 -0.000000282 0.000001763 0.000000776 5 7 0.000000133 -0.000000997 0.000003661 6 7 0.000000007 -0.000000274 -0.000001708 7 7 -0.000000028 0.000000380 0.000004169 8 7 0.000000075 -0.000001338 0.000006448 9 7 -0.000000608 0.000002463 -0.000000774 10 6 -0.000000124 0.000000222 0.000000159 11 6 0.000000078 -0.000000463 -0.000001800 12 6 0.000000286 -0.000001467 0.000001669 13 6 -0.000000159 0.000000520 0.000000289 14 6 -0.000000157 0.000001208 -0.000003207 15 6 0.000000439 -0.000001282 -0.000001987 16 6 0.000000061 -0.000000771 -0.000000227 17 6 -0.000000444 0.000002273 0.000000754 18 6 0.000000179 -0.000001438 -0.000001995 19 6 0.000000259 -0.000000474 0.000000143 20 6 -0.000000479 0.000002726 0.000000774 21 6 0.000000062 -0.000001956 0.000004565 22 6 0.000000684 -0.000003252 -0.000002273 23 6 -0.000000446 0.000001292 0.000000328 24 6 0.000000252 -0.000000549 -0.000001683 25 6 -0.000000243 0.000000468 0.000006032 26 6 0.000000395 -0.000001571 -0.000002033 27 6 -0.000000216 0.000001247 -0.000001252 28 6 0.000000144 -0.000000837 -0.000001616 29 6 -0.000000539 0.000001968 -0.000000956 30 6 -0.000000301 0.000001006 -0.000001278 31 6 0.000000044 0.000001968 -0.000001181 32 1 0.000000352 -0.000001458 -0.000002236 33 1 0.000000284 -0.000001646 0.000001612 34 1 0.000000523 -0.000002705 0.000001150 35 1 -0.000000390 0.000002304 -0.000002747 36 1 -0.000000250 0.000001803 -0.000003095 37 1 -0.000000065 0.000000806 -0.000004571 38 1 -0.000000411 0.000001755 0.000002078 39 1 -0.000000684 0.000003372 0.000000984 40 1 0.000000286 -0.000001561 -0.000000282 41 1 -0.000000842 0.000004081 0.000001067 42 1 0.000000589 -0.000003273 0.000004128 43 1 0.000000906 -0.000004329 -0.000002605 44 1 -0.000000427 0.000001469 0.000007016 45 1 0.000000635 -0.000002907 -0.000002618 46 1 -0.000000338 0.000001937 -0.000000790 47 1 0.000000387 -0.000001514 -0.000002168 48 1 -0.000000632 0.000003392 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007016 RMS 0.000001919 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 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 5.55D-11 DEPred=-3.98D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.10365939D-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: 0.13272 0.86728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 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0.00000 0.00000 0.00273 D79 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 -0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 -0.00000 0.00000 -0.00758 D85 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00166 D86 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D88 0.00296 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D89 -3.03538 -0.00000 -0.00002 0.00000 -0.00002 -3.03540 D90 0.10682 -0.00000 -0.00002 0.00000 -0.00002 0.10679 D91 0.11102 -0.00000 -0.00003 0.00000 -0.00002 0.11100 D92 -3.02997 -0.00000 -0.00003 0.00000 -0.00003 -3.03000 D93 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D95 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D102 0.01244 -0.00000 -0.00000 0.00000 -0.00000 0.01243 D103 0.00487 0.00000 -0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 -0.00000 0.00000 -0.00000 -3.12976 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 -0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 -0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.178682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737054 2.564740 2 9 0 -3.544779 -1.107367 1.738456 3 9 0 -7.011338 -1.099636 -1.401429 4 8 0 -0.866042 0.263493 -1.274684 5 7 0 -2.120268 2.042331 0.700336 6 7 0 1.542526 -1.025594 0.240072 7 7 0 -1.828660 2.733630 -0.426321 8 7 0 -3.467603 3.764078 0.718050 9 7 0 8.636037 0.981134 -1.648128 10 6 0 -1.556168 -0.220555 -0.145396 11 6 0 -0.890702 -1.571303 0.260469 12 6 0 -1.423965 0.804107 1.004493 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808298 -2.532553 -0.929245 15 6 0 0.475833 -1.395606 0.874112 16 6 0 -3.959173 -0.888796 0.467914 17 6 0 -3.520965 -0.258239 -1.770971 18 6 0 2.648813 -0.981796 1.064799 19 6 0 -5.295035 -1.111727 0.193880 20 6 0 -4.854968 -0.468480 -2.098805 21 6 0 -3.099386 2.671304 1.364267 22 6 0 2.405623 -1.334655 2.360995 23 6 0 -5.718572 -0.891588 -1.105082 24 6 0 3.945440 -0.568350 0.497398 25 6 0 -2.664442 3.753309 -0.371653 26 6 0 5.125023 -0.624071 1.248524 27 6 0 4.006334 -0.107665 -0.821912 28 6 0 6.332203 -0.226201 0.702664 29 6 0 5.208920 0.291835 -1.378937 30 6 0 6.379051 0.234978 -0.616903 31 6 0 7.627764 0.647622 -1.187556 32 1 0 -1.534385 -2.011842 1.025336 33 1 0 -0.367363 1.031245 1.152873 34 1 0 -1.840876 0.414381 1.931301 35 1 0 -0.152129 -2.126607 -1.698673 36 1 0 -1.796697 -2.698734 -1.361667 37 1 0 -0.410320 -3.496107 -0.604028 38 1 0 -1.061906 1.216703 -1.354000 39 1 0 -2.822820 0.065053 -2.532458 40 1 0 -5.975419 -1.444177 0.967232 41 1 0 -5.224022 -0.310138 -3.104704 42 1 0 -3.501643 2.306750 2.298580 43 1 0 3.091893 -1.375254 3.193042 44 1 0 -2.689589 4.510789 -1.142072 45 1 0 5.107739 -0.987309 2.269378 46 1 0 3.094597 -0.066054 -1.404038 47 1 0 7.240181 -0.273806 1.292385 48 1 0 5.246047 0.648952 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621146 4.258392 6.295939 0.000000 5 N 5.098847 3.609366 6.181580 2.939057 0.000000 6 N 2.557018 5.304010 8.710258 3.123689 4.800008 7 N 5.965148 4.731235 6.519580 2.783510 1.353620 8 N 7.173630 4.977766 6.380122 4.795123 2.186329 9 N 9.344851 12.814175 15.787046 9.536455 11.060720 10 C 3.868211 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690262 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907566 4.078739 6.383879 2.817896 5.030544 15 C 1.746420 4.122559 7.830926 3.028293 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468010 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231386 9.970691 4.402061 5.658827 19 C 6.523386 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974328 3.823185 6.096920 4.213009 1.339807 22 C 1.715954 5.987195 10.143482 5.145487 5.886044 23 C 7.484981 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611449 11.132780 5.194478 6.606789 25 C 7.101053 5.371566 6.595985 4.028464 2.091107 26 C 4.702330 8.697073 12.431399 6.561037 7.739797 27 C 4.972724 8.035808 11.077407 4.907424 6.668957 28 C 6.075434 9.970160 13.536624 7.480939 8.751601 29 C 6.288948 9.396976 12.299244 6.075922 7.816944 30 C 6.760021 10.287469 13.479585 7.274948 8.788633 31 C 8.189623 11.681920 14.744557 8.502934 10.026638 32 H 2.768344 2.316959 6.059564 3.303623 4.109161 33 H 3.302328 3.874602 7.430176 2.594447 2.073587 34 H 3.426748 2.292639 6.335062 3.354312 2.059989 35 H 4.375190 4.935866 6.942029 2.530221 5.197005 36 H 4.777783 3.898590 5.454463 3.106199 5.180179 37 H 3.805485 4.584555 7.067699 3.846044 5.941345 38 H 5.231083 4.596655 6.384623 0.976351 2.453994 39 H 6.480288 4.487371 4.492150 2.334600 3.854111 40 H 6.918755 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873647 3.460028 6.132820 4.887690 2.128966 43 H 2.451548 6.799486 11.102270 6.189614 6.712682 44 H 8.037837 6.371221 7.086724 4.624114 3.132391 45 H 4.431610 8.669623 12.663312 7.057687 7.992791 46 H 4.903115 7.418957 10.158653 3.976430 6.005706 47 H 6.773650 10.826319 14.527368 8.519941 9.660902 48 H 7.111388 9.874375 12.421811 6.227049 8.113327 6 7 8 9 10 6 N 0.000000 7 N 5.093205 0.000000 8 N 6.947720 2.248898 0.000000 9 N 7.609872 10.680540 12.642851 0.000000 10 C 3.224683 2.979996 4.502934 10.372237 0.000000 11 C 2.493755 4.459136 5.942734 10.045717 1.559517 12 C 3.568223 2.435994 3.608314 10.405353 1.545851 13 C 4.668199 3.413900 4.411656 11.817382 1.534907 14 C 3.027309 5.387649 7.030864 10.102389 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508114 4.296593 4.685450 12.907889 2.568488 17 C 5.502005 3.690970 4.730444 12.220631 2.550360 18 C 1.380567 6.006296 7.749458 6.860023 4.441388 19 C 6.838260 5.214133 5.233329 14.207316 3.858552 20 C 6.834372 4.712670 5.270104 13.576145 3.841790 21 C 6.039720 2.196551 1.321868 12.233207 3.608802 22 C 2.310578 6.499940 7.949285 7.762345 4.818611 23 C 7.385861 5.360442 5.483237 14.486434 4.323990 24 C 2.459530 6.715397 8.589053 5.385711 5.549940 25 C 6.396147 1.319570 1.353749 11.705348 4.131713 26 C 3.743325 7.901453 9.662840 4.826437 6.836970 27 C 2.835623 6.502046 8.556963 4.827242 5.604628 28 C 4.877912 8.754135 10.581057 3.505928 7.933829 29 C 4.218916 7.509818 9.577884 3.506099 6.895693 30 C 5.071038 8.581731 10.544821 2.591169 7.962257 31 C 6.470540 9.713642 11.681215 1.157571 9.283557 32 H 3.325163 4.971259 6.098607 10.933563 2.140047 33 H 2.951520 2.743603 4.155591 9.429175 2.160037 34 H 4.047369 3.307180 3.916463 11.085992 2.190176 35 H 2.800503 5.296370 7.178654 9.321614 2.831436 36 H 4.063911 5.512393 6.991787 11.066410 2.771018 37 H 3.260298 6.391627 7.987812 10.147532 3.500365 38 H 3.788407 1.936380 4.070613 9.705262 1.941835 39 H 5.285138 3.541960 4.966320 11.529383 2.717360 40 H 7.564619 6.049105 5.785943 15.040508 4.718577 41 H 7.581924 5.288359 5.856422 13.996079 4.713669 42 H 6.386362 3.225862 2.150125 12.831876 4.018104 43 H 3.353033 7.361695 8.692831 7.728325 5.838062 44 H 7.104411 2.100426 2.150102 11.873684 4.966247 45 H 4.102474 8.320205 9.925663 5.627656 7.129285 46 H 2.456164 5.747401 7.888957 5.644797 4.820547 47 H 5.842587 9.707858 11.458229 3.488538 8.913238 48 H 4.847532 7.635382 9.765443 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818639 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447540 5.913081 4.281668 2.220235 19 C 4.428747 4.394622 2.447022 4.838488 5.817750 20 C 4.743184 4.798095 2.435651 4.690821 6.173753 21 C 4.908805 2.534343 3.634427 6.131020 5.437112 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063109 5.076351 2.789100 5.180200 6.522414 24 C 4.944726 5.565186 7.049315 5.337737 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158293 26 C 6.169477 6.707346 8.342671 6.602218 4.727623 27 C 5.224438 5.801313 7.058302 5.391873 4.123073 28 C 7.360380 7.830120 9.444389 7.679137 5.974443 29 C 6.585159 7.066705 8.326639 6.662305 5.506886 30 C 7.541999 7.989987 9.440534 7.708099 6.303167 31 C 8.921024 9.314685 10.743310 9.019278 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124234 35 H 2.166123 4.184944 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781753 3.762084 39 H 3.769773 3.874664 2.128794 3.657342 4.961789 40 H 5.135174 5.076603 3.422168 5.610733 6.452106 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100020 2.872167 3.948740 6.410290 5.617549 43 H 4.949695 5.471045 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352799 6.890012 8.610552 6.900614 4.854692 46 H 4.573726 5.193805 6.211202 4.641297 3.716934 47 H 8.298169 8.735686 10.428527 8.649601 6.869483 48 H 7.048106 7.490965 8.572898 6.996062 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770543 4.311574 6.817376 4.527914 4.993314 22 C 6.655312 7.304537 1.365202 8.002889 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911161 7.809537 1.474491 9.261413 9.175915 25 C 4.891864 4.334079 7.260530 5.559534 5.060135 26 C 9.121516 9.165385 2.508652 10.484641 10.527537 27 C 8.106980 7.588387 2.483274 9.410390 8.960095 28 C 10.315356 10.158977 3.777489 11.672005 11.535151 29 C 9.426488 8.755978 3.761400 10.713394 10.118207 30 C 10.455553 9.979251 4.268880 11.779443 11.353152 31 C 11.805010 11.200674 5.702460 13.114969 12.565613 32 H 2.729752 3.852396 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627315 5.458383 5.741182 34 H 2.885646 4.120914 4.780946 4.156784 5.109398 35 H 4.551907 3.852931 4.097884 5.573259 5.002617 36 H 3.361479 3.016064 5.347726 4.144476 3.856218 37 H 4.532272 4.639144 4.297096 5.493848 5.581736 38 H 4.018289 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711089 4.810487 7.082716 4.396817 5.373117 43 H 7.574992 8.343802 2.209195 8.910948 9.590541 44 H 5.775761 4.881631 7.971029 6.339227 5.513377 45 H 9.244667 9.555652 2.738130 10.608529 10.890626 46 H 7.344167 6.628517 2.670667 8.604226 7.990008 47 H 11.246489 11.188684 4.651205 12.611125 12.563069 48 H 9.763955 8.836355 4.628265 10.997767 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064782 8.843786 0.000000 24 C 7.802332 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607200 7.944968 0.000000 26 C 8.860801 3.022856 11.099305 1.399540 9.080869 27 C 7.936832 3.768114 9.760559 1.398756 7.720693 28 C 9.888788 4.404176 12.203764 2.419884 9.895973 29 C 9.067248 4.948842 10.994797 2.420110 8.659460 30 C 9.985063 5.207663 12.159768 2.794542 9.706882 31 C 11.210657 6.617582 13.435052 4.228140 10.781488 32 H 4.949339 4.215001 4.827118 5.691298 6.038673 33 H 3.193498 3.840117 6.118094 4.646356 3.874323 34 H 2.645576 4.612648 5.095262 6.041795 4.138875 35 H 6.409982 4.863146 5.732617 4.903159 6.530399 36 H 6.161576 5.777406 4.325819 6.400531 6.584980 37 H 7.010151 4.625232 5.933980 5.362606 7.595333 38 H 3.695425 5.686332 5.117752 5.629174 3.157134 39 H 4.696116 7.296691 3.367186 7.442485 4.277546 40 H 5.036505 8.496848 2.160048 9.970519 6.306269 41 H 5.777091 9.441133 2.140363 9.854991 5.525633 42 H 1.080579 6.939706 5.170015 8.183490 3.150172 43 H 7.619119 1.079313 9.814891 2.940430 8.493797 44 H 3.135821 8.508929 6.193689 8.515228 1.080719 45 H 9.031144 2.725889 11.340421 2.160181 9.479203 46 H 7.315878 4.032308 8.856796 2.142823 6.987123 47 H 10.751069 5.063623 13.193134 3.402070 10.820732 48 H 9.376452 5.889393 11.147963 3.402579 8.736906 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737205 4.932152 6.831401 6.168607 7.019990 34 H 7.075897 6.484025 8.289699 7.789243 8.607713 35 H 6.228316 4.705067 7.171090 5.889986 7.028772 36 H 7.682938 6.378099 8.743792 7.617248 8.718039 37 H 6.505425 5.570982 7.606664 6.820912 7.747046 38 H 6.959861 5.265370 7.809269 6.338711 7.541548 39 H 8.828303 7.042241 9.714181 8.117320 9.400674 40 H 11.134249 10.228523 12.370570 11.558878 12.568292 41 H 11.231735 9.510605 12.167556 10.591832 11.879293 42 H 9.171243 8.481544 10.279461 9.667364 10.508111 43 H 2.911879 4.308461 4.245222 5.306974 5.283363 44 H 9.651419 8.140516 10.355426 8.957796 10.039850 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339474 3.261684 0.000000 34 H 9.971800 2.607925 1.776995 0.000000 35 H 8.275526 3.056800 4.260242 4.741855 0.000000 36 H 10.002444 2.497681 4.720026 4.531785 1.773557 37 H 9.062107 2.474144 4.856486 4.875069 1.772128 38 H 8.709875 4.038313 2.607910 3.470405 3.481984 39 H 10.552860 4.316417 4.532600 4.583818 3.554035 40 H 13.930732 4.477544 6.132900 4.634448 6.440765 41 H 13.029242 5.793656 6.596469 6.109987 5.567816 42 H 11.780049 4.913399 3.572572 2.544425 6.844847 43 H 6.622370 5.148461 4.681878 5.396943 5.917523 44 H 11.016982 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834846 5.941203 7.096639 6.686527 46 H 4.594104 5.578121 4.441512 5.976136 3.856673 47 H 2.673828 8.949028 7.719932 9.129481 8.186914 48 H 2.673286 8.049716 6.655129 8.309841 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945644 6.135927 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293169 42 H 6.431105 7.187111 4.525689 5.368886 4.686310 43 H 6.811409 5.584017 6.681906 8.357013 9.336762 44 H 7.267922 8.342358 3.680390 4.659989 7.120916 45 H 7.986532 6.708166 7.486725 9.330534 11.168737 46 H 5.554958 4.968875 4.350229 6.025476 9.475618 47 H 9.725710 8.515267 8.840228 10.770713 13.271306 48 H 7.866937 7.239284 6.419507 8.091025 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245812 0.000000 43 H 10.485729 7.604731 0.000000 44 H 5.789353 4.165970 9.320098 0.000000 45 H 11.665530 9.218088 2.251064 10.132393 0.000000 46 H 8.494190 7.927797 4.779869 7.380578 4.288990 47 H 13.217113 11.093173 4.694036 11.288014 2.451717 48 H 10.537389 10.067870 6.327536 8.914847 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716152831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2321 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 3457 3153. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000737 -0.000003537 -0.000002460 2 9 0.000000506 -0.000002534 -0.000000465 3 9 -0.000000331 0.000001678 0.000000479 4 8 -0.000000343 0.000001692 0.000000712 5 7 0.000000151 -0.000001065 0.000003465 6 7 0.000000117 -0.000000298 -0.000001700 7 7 -0.000000214 0.000000500 0.000004374 8 7 0.000000078 -0.000001123 0.000006217 9 7 -0.000000493 0.000002510 -0.000000821 10 6 -0.000000023 0.000000127 0.000000243 11 6 0.000000121 -0.000000415 -0.000001810 12 6 0.000000244 -0.000001462 0.000001616 13 6 -0.000000086 0.000000538 0.000000298 14 6 -0.000000164 0.000001224 -0.000003150 15 6 0.000000262 -0.000001231 -0.000001932 16 6 0.000000154 -0.000000809 -0.000000009 17 6 -0.000000481 0.000002296 0.000000674 18 6 0.000000355 -0.000001408 -0.000001934 19 6 0.000000065 -0.000000464 -0.000000023 20 6 -0.000000546 0.000002703 0.000000782 21 6 0.000000259 -0.000001991 0.000004645 22 6 0.000000677 -0.000003203 -0.000002388 23 6 -0.000000252 0.000001310 0.000000423 24 6 0.000000142 -0.000000592 -0.000001710 25 6 -0.000000205 0.000000371 0.000006017 26 6 0.000000314 -0.000001600 -0.000002122 27 6 -0.000000219 0.000001226 -0.000001056 28 6 0.000000202 -0.000000819 -0.000001834 29 6 -0.000000424 0.000002047 -0.000000899 30 6 -0.000000188 0.000001019 -0.000001244 31 6 -0.000000249 0.000001877 -0.000001064 32 1 0.000000337 -0.000001489 -0.000002237 33 1 0.000000276 -0.000001633 0.000001637 34 1 0.000000502 -0.000002745 0.000001183 35 1 -0.000000381 0.000002305 -0.000002770 36 1 -0.000000274 0.000001789 -0.000003115 37 1 -0.000000046 0.000000790 -0.000004585 38 1 -0.000000400 0.000001809 0.000002076 39 1 -0.000000673 0.000003367 0.000000965 40 1 0.000000312 -0.000001551 -0.000000271 41 1 -0.000000812 0.000004078 0.000001090 42 1 0.000000542 -0.000003313 0.000004243 43 1 0.000000895 -0.000004328 -0.000002597 44 1 -0.000000446 0.000001462 0.000007043 45 1 0.000000649 -0.000002995 -0.000002610 46 1 -0.000000363 0.000002012 -0.000000799 47 1 0.000000368 -0.000001583 -0.000002191 48 1 -0.000000652 0.000003457 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007043 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -3.27D-11 DEPred=-4.18D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.64304151D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87930 0.12070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 -0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 -0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 0.00000 1.90343 A11 1.92887 0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 -0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 -0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 -0.00000 0.00000 0.00000 1.88981 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.828139D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737056 2.564740 2 9 0 -3.544779 -1.107366 1.738457 3 9 0 -7.011339 -1.099636 -1.401427 4 8 0 -0.866042 0.263492 -1.274685 5 7 0 -2.120267 2.042331 0.700335 6 7 0 1.542526 -1.025595 0.240072 7 7 0 -1.828659 2.733630 -0.426323 8 7 0 -3.467602 3.764078 0.718048 9 7 0 8.636037 0.981137 -1.648126 10 6 0 -1.556168 -0.220555 -0.145397 11 6 0 -0.890702 -1.571303 0.260469 12 6 0 -1.423964 0.804107 1.004492 13 6 0 -3.034904 -0.459610 -0.480261 14 6 0 -0.808299 -2.532554 -0.929245 15 6 0 0.475833 -1.395606 0.874112 16 6 0 -3.959173 -0.888795 0.467915 17 6 0 -3.520965 -0.258240 -1.770971 18 6 0 2.648813 -0.981797 1.064799 19 6 0 -5.295035 -1.111726 0.193881 20 6 0 -4.854968 -0.468481 -2.098804 21 6 0 -3.099384 2.671304 1.364266 22 6 0 2.405623 -1.334656 2.360995 23 6 0 -5.718572 -0.891588 -1.105081 24 6 0 3.945440 -0.568350 0.497398 25 6 0 -2.664441 3.753308 -0.371655 26 6 0 5.125023 -0.624075 1.248523 27 6 0 4.006333 -0.107661 -0.821911 28 6 0 6.332203 -0.226204 0.702664 29 6 0 5.208918 0.291840 -1.378935 30 6 0 6.379051 0.234980 -0.616902 31 6 0 7.627763 0.647625 -1.187555 32 1 0 -1.534386 -2.011842 1.025336 33 1 0 -0.367362 1.031244 1.152871 34 1 0 -1.840875 0.414382 1.931300 35 1 0 -0.152130 -2.126608 -1.698672 36 1 0 -1.796698 -2.698735 -1.361666 37 1 0 -0.410320 -3.496108 -0.604027 38 1 0 -1.061906 1.216701 -1.354001 39 1 0 -2.822821 0.065051 -2.532459 40 1 0 -5.975418 -1.444175 0.967233 41 1 0 -5.224022 -0.310139 -3.104703 42 1 0 -3.501642 2.306751 2.298578 43 1 0 3.091893 -1.375255 3.193041 44 1 0 -2.689588 4.510788 -1.142075 45 1 0 5.107740 -0.987317 2.269376 46 1 0 3.094596 -0.066047 -1.404035 47 1 0 7.240182 -0.273812 1.292383 48 1 0 5.246046 0.648960 -2.401589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621147 4.258392 6.295939 0.000000 5 N 5.098848 3.609366 6.181580 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123689 4.800007 7 N 5.965149 4.731235 6.519580 2.783510 1.353620 8 N 7.173631 4.977766 6.380121 4.795123 2.186329 9 N 9.344852 12.814174 15.787046 9.536455 11.060718 10 C 3.868212 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690262 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907566 4.078740 6.383879 2.817896 5.030543 15 C 1.746420 4.122559 7.830926 3.028294 4.311536 16 C 5.224233 1.354168 3.585332 3.732543 3.468010 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231385 9.970691 4.402061 5.658826 19 C 6.523386 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974328 3.823185 6.096920 4.213009 1.339807 22 C 1.715954 5.987195 10.143482 5.145488 5.886045 23 C 7.484980 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611448 11.132780 5.194478 6.606787 25 C 7.101054 5.371566 6.595985 4.028464 2.091107 26 C 4.702330 8.697073 12.431399 6.561038 7.739798 27 C 4.972724 8.035806 11.077407 4.907423 6.668953 28 C 6.075434 9.970160 13.536624 7.480939 8.751601 29 C 6.288948 9.396974 12.299243 6.075921 7.816940 30 C 6.760021 10.287468 13.479585 7.274948 8.788631 31 C 8.189623 11.681919 14.744557 8.502933 10.026636 32 H 2.768344 2.316959 6.059564 3.303623 4.109161 33 H 3.302329 3.874602 7.430175 2.594447 2.073587 34 H 3.426749 2.292639 6.335062 3.354312 2.059989 35 H 4.375190 4.935867 6.942029 2.530220 5.197005 36 H 4.777782 3.898590 5.454464 3.106199 5.180179 37 H 3.805484 4.584555 7.067699 3.846044 5.941345 38 H 5.231084 4.596655 6.384623 0.976351 2.453994 39 H 6.480288 4.487371 4.492150 2.334600 3.854111 40 H 6.918755 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873648 3.460028 6.132820 4.887690 2.128966 43 H 2.451548 6.799485 11.102270 6.189614 6.712682 44 H 8.037838 6.371221 7.086723 4.624114 3.132391 45 H 4.431610 8.669623 12.663312 7.057688 7.992793 46 H 4.903115 7.418955 10.158653 3.976428 6.005700 47 H 6.773650 10.826319 14.527368 8.519942 9.660903 48 H 7.111388 9.874374 12.421811 6.227047 8.113321 6 7 8 9 10 6 N 0.000000 7 N 5.093204 0.000000 8 N 6.947719 2.248898 0.000000 9 N 7.609872 10.680537 12.642848 0.000000 10 C 3.224683 2.979996 4.502934 10.372237 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568222 2.435994 3.608314 10.405351 1.545851 13 C 4.668199 3.413900 4.411656 11.817382 1.534907 14 C 3.027310 5.387649 7.030863 10.102390 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508114 4.296593 4.685449 12.907888 2.568488 17 C 5.502005 3.690970 4.730444 12.220631 2.550360 18 C 1.380567 6.006296 7.749458 6.860023 4.441388 19 C 6.838260 5.214133 5.233328 14.207316 3.858552 20 C 6.834372 4.712670 5.270104 13.576145 3.841790 21 C 6.039719 2.196551 1.321868 12.233204 3.608802 22 C 2.310578 6.499941 7.949285 7.762345 4.818611 23 C 7.385860 5.360442 5.483237 14.486434 4.323990 24 C 2.459529 6.715396 8.589051 5.385711 5.549940 25 C 6.396146 1.319570 1.353749 11.705345 4.131713 26 C 3.743325 7.901454 9.662841 4.826437 6.836970 27 C 2.835623 6.502042 8.556958 4.827242 5.604626 28 C 4.877912 8.754136 10.581057 3.505928 7.933829 29 C 4.218916 7.509813 9.577879 3.506099 6.895691 30 C 5.071038 8.581728 10.544818 2.591169 7.962256 31 C 6.470540 9.713640 11.681212 1.157571 9.283556 32 H 3.325163 4.971259 6.098607 10.933563 2.140047 33 H 2.951519 2.743603 4.155591 9.429172 2.160037 34 H 4.047368 3.307180 3.916463 11.085990 2.190176 35 H 2.800503 5.296370 7.178654 9.321615 2.831436 36 H 4.063912 5.512393 6.991786 11.066411 2.771018 37 H 3.260298 6.391626 7.987812 10.147533 3.500365 38 H 3.788406 1.936380 4.070613 9.705261 1.941835 39 H 5.285138 3.541960 4.966320 11.529383 2.717360 40 H 7.564619 6.049105 5.785943 15.040507 4.718577 41 H 7.581924 5.288359 5.856422 13.996080 4.713669 42 H 6.386361 3.225862 2.150125 12.831873 4.018104 43 H 3.353033 7.361695 8.692831 7.728325 5.838063 44 H 7.104410 2.100426 2.150102 11.873680 4.966247 45 H 4.102474 8.320207 9.925666 5.627656 7.129286 46 H 2.456164 5.747395 7.888950 5.644797 4.820544 47 H 5.842587 9.707859 11.458231 3.488539 8.913239 48 H 4.847532 7.635376 9.765436 3.488565 7.219181 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482313 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447539 5.913081 4.281668 2.220235 19 C 4.428746 4.394622 2.447022 4.838488 5.817750 20 C 4.743184 4.798095 2.435651 4.690821 6.173753 21 C 4.908805 2.534344 3.634427 6.131020 5.437112 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063109 5.076351 2.789100 5.180200 6.522414 24 C 4.944726 5.565185 7.049315 5.337737 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158293 26 C 6.169477 6.707346 8.342671 6.602218 4.727623 27 C 5.224438 5.801310 7.058301 5.391874 4.123073 28 C 7.360380 7.830119 9.444389 7.679137 5.974443 29 C 6.585159 7.066701 8.326638 6.662306 5.506886 30 C 7.541999 7.989985 9.440533 7.708099 6.303167 31 C 8.921024 9.314683 10.743309 9.019279 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124234 35 H 2.166123 4.184943 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781752 3.762084 39 H 3.769773 3.874664 2.128794 3.657342 4.961790 40 H 5.135174 5.076603 3.422168 5.610733 6.452106 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100020 2.872167 3.948740 6.410290 5.617549 43 H 4.949695 5.471045 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352799 6.890013 8.610553 6.900612 4.854691 46 H 4.573726 5.193800 6.211201 4.641301 3.716935 47 H 8.298169 8.735686 10.428527 8.649601 6.869483 48 H 7.048106 7.490960 8.572896 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770542 4.311574 6.817375 4.527914 4.993313 22 C 6.655312 7.304537 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911160 7.809537 1.474491 9.261412 9.175915 25 C 4.891864 4.334078 7.260529 5.559534 5.060134 26 C 9.121516 9.165386 2.508652 10.484641 10.527537 27 C 8.106979 7.588386 2.483274 9.410390 8.960095 28 C 10.315355 10.158977 3.777489 11.672004 11.535152 29 C 9.426487 8.755978 3.761400 10.713393 10.118207 30 C 10.455552 9.979251 4.268880 11.779443 11.353153 31 C 11.805010 11.200674 5.702461 13.114968 12.565614 32 H 2.729752 3.852396 4.308329 3.955251 4.813365 33 H 4.129990 4.489636 3.627314 5.458383 5.741182 34 H 2.885646 4.120914 4.780945 4.156784 5.109397 35 H 4.551907 3.852931 4.097884 5.573260 5.002617 36 H 3.361480 3.016064 5.347727 4.144477 3.856219 37 H 4.532273 4.639144 4.297096 5.493849 5.581736 38 H 4.018289 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711089 4.810487 7.082715 4.396817 5.373116 43 H 7.574991 8.343802 2.209195 8.910947 9.590541 44 H 5.775760 4.881631 7.971029 6.339227 5.513376 45 H 9.244667 9.555653 2.738130 10.608529 10.890626 46 H 7.344166 6.628516 2.670667 8.604225 7.990008 47 H 11.246489 11.188685 4.651205 12.611125 12.563069 48 H 9.763954 8.836355 4.628265 10.997767 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064782 8.843785 0.000000 24 C 7.802331 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607200 7.944967 0.000000 26 C 8.860801 3.022856 11.099305 1.399540 9.080870 27 C 7.936828 3.768114 9.760559 1.398756 7.720689 28 C 9.888787 4.404175 12.203764 2.419884 9.895973 29 C 9.067243 4.948842 10.994796 2.420110 8.659455 30 C 9.985061 5.207663 12.159768 2.794542 9.706880 31 C 11.210654 6.617582 13.435053 4.228140 10.781485 32 H 4.949339 4.215001 4.827117 5.691298 6.038673 33 H 3.193498 3.840117 6.118094 4.646354 3.874323 34 H 2.645576 4.612648 5.095262 6.041794 4.138875 35 H 6.409982 4.863146 5.732618 4.903159 6.530398 36 H 6.161576 5.777406 4.325820 6.400532 6.584980 37 H 7.010151 4.625231 5.933980 5.362606 7.595333 38 H 3.695425 5.686333 5.117752 5.629174 3.157134 39 H 4.696116 7.296691 3.367186 7.442485 4.277545 40 H 5.036504 8.496848 2.160048 9.970519 6.306269 41 H 5.777090 9.441133 2.140363 9.854991 5.525632 42 H 1.080579 6.939706 5.170014 8.183488 3.150172 43 H 7.619120 1.079313 9.814891 2.940430 8.493798 44 H 3.135821 8.508930 6.193688 8.515227 1.080719 45 H 9.031147 2.725889 11.340421 2.160180 9.479206 46 H 7.315871 4.032308 8.856795 2.142823 6.987116 47 H 10.751070 5.063624 13.193134 3.402070 10.820733 48 H 9.376446 5.889392 11.147962 3.402579 8.736899 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806132 6.143109 8.073156 7.520613 8.388542 33 H 5.737206 4.932147 6.831401 6.168603 7.019987 34 H 7.075897 6.484022 8.289699 7.789240 8.607711 35 H 6.228315 4.705069 7.171090 5.889988 7.028773 36 H 7.682937 6.378101 8.743792 7.617250 8.718040 37 H 6.505424 5.570985 7.606664 6.820914 7.747047 38 H 6.959862 5.265368 7.809270 6.338708 7.541547 39 H 8.828304 7.042240 9.714181 8.117320 9.400674 40 H 11.134249 10.228522 12.370570 11.558877 12.568292 41 H 11.231736 9.510605 12.167557 10.591832 11.879294 42 H 9.171244 8.481540 10.279461 9.667359 10.508109 43 H 2.911879 4.308461 4.245222 5.306974 5.283363 44 H 9.651420 8.140511 10.355427 8.957791 10.039848 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339472 3.261685 0.000000 34 H 9.971798 2.607925 1.776995 0.000000 35 H 8.275527 3.056800 4.260242 4.741855 0.000000 36 H 10.002445 2.497681 4.720026 4.531785 1.773557 37 H 9.062108 2.474144 4.856486 4.875069 1.772128 38 H 8.709873 4.038313 2.607910 3.470405 3.481984 39 H 10.552860 4.316417 4.532600 4.583818 3.554035 40 H 13.930732 4.477543 6.132900 4.634448 6.440765 41 H 13.029243 5.793655 6.596469 6.109987 5.567817 42 H 11.780046 4.913399 3.572572 2.544425 6.844846 43 H 6.622370 5.148461 4.681878 5.396943 5.917523 44 H 11.016979 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834846 5.941205 7.096640 6.686525 46 H 4.594104 5.578121 4.441506 5.976131 3.856676 47 H 2.673828 8.949028 7.719933 9.129481 8.186913 48 H 2.673286 8.049716 6.655124 8.309837 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945645 6.135927 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293169 42 H 6.431105 7.187110 4.525689 5.368886 4.686309 43 H 6.811409 5.584017 6.681907 8.357014 9.336761 44 H 7.267922 8.342357 3.680389 4.659988 7.120916 45 H 7.986531 6.708164 7.486727 9.330535 11.168737 46 H 5.554961 4.968880 4.350224 6.025475 9.475617 47 H 9.725710 8.515265 8.840229 10.770714 13.271306 48 H 7.866939 7.239288 6.419503 8.091025 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245812 0.000000 43 H 10.485729 7.604731 0.000000 44 H 5.789352 4.165970 9.320099 0.000000 45 H 11.665531 9.218090 2.251064 10.132397 0.000000 46 H 8.494190 7.927791 4.779869 7.380570 4.288990 47 H 13.217113 11.093174 4.694036 11.288016 2.451717 48 H 10.537389 10.067864 6.327536 8.914839 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716700210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3249 505. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 1 cycles NFock= 1 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 0.000000764 -0.000003505 -0.000002449 2 9 0.000000493 -0.000002573 -0.000000404 3 9 -0.000000337 0.000001655 0.000000448 4 8 -0.000000329 0.000001737 0.000000743 5 7 -0.000000010 -0.000001040 0.000003638 6 7 -0.000000001 -0.000000402 -0.000001737 7 7 -0.000000091 0.000000530 0.000004305 8 7 0.000000059 -0.000001266 0.000006379 9 7 -0.000000429 0.000002453 -0.000000872 10 6 -0.000000066 0.000000107 0.000000205 11 6 0.000000101 -0.000000429 -0.000001819 12 6 0.000000271 -0.000001522 0.000001600 13 6 -0.000000159 0.000000534 0.000000318 14 6 -0.000000165 0.000001241 -0.000003156 15 6 0.000000374 -0.000001163 -0.000001974 16 6 0.000000174 -0.000000755 -0.000000215 17 6 -0.000000420 0.000002319 0.000000791 18 6 0.000000225 -0.000001406 -0.000001938 19 6 0.000000128 -0.000000509 0.000000038 20 6 -0.000000495 0.000002738 0.000000745 21 6 0.000000252 -0.000002002 0.000004561 22 6 0.000000650 -0.000003206 -0.000002258 23 6 -0.000000307 0.000001295 0.000000453 24 6 0.000000200 -0.000000559 -0.000001711 25 6 -0.000000216 0.000000488 0.000005964 26 6 0.000000431 -0.000001425 -0.000002008 27 6 -0.000000170 0.000001140 -0.000001244 28 6 0.000000174 -0.000000640 -0.000001943 29 6 -0.000000240 0.000001883 -0.000000863 30 6 -0.000000152 0.000001020 -0.000001283 31 6 -0.000000494 0.000001842 -0.000000936 32 1 0.000000354 -0.000001498 -0.000002243 33 1 0.000000276 -0.000001617 0.000001644 34 1 0.000000514 -0.000002737 0.000001164 35 1 -0.000000392 0.000002304 -0.000002757 36 1 -0.000000263 0.000001787 -0.000003112 37 1 -0.000000042 0.000000788 -0.000004589 38 1 -0.000000398 0.000001777 0.000002083 39 1 -0.000000687 0.000003382 0.000000971 40 1 0.000000303 -0.000001569 -0.000000282 41 1 -0.000000825 0.000004087 0.000001076 42 1 0.000000573 -0.000003294 0.000004154 43 1 0.000000905 -0.000004324 -0.000002596 44 1 -0.000000439 0.000001475 0.000007044 45 1 0.000000614 -0.000002904 -0.000002568 46 1 -0.000000377 0.000001924 -0.000000814 47 1 0.000000327 -0.000001507 -0.000002162 48 1 -0.000000657 0.000003348 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007044 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000784 RMS 0.000000169 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 Trust test= 0.00D+00 RLast= 6.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00177 0.00297 0.00338 0.00363 0.00563 Eigenvalues --- 0.00739 0.01027 0.01334 0.01543 0.01597 Eigenvalues --- 0.01847 0.01870 0.02009 0.02116 0.02127 Eigenvalues --- 0.02173 0.02181 0.02200 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02273 Eigenvalues --- 0.02290 0.02305 0.02314 0.02338 0.02516 Eigenvalues --- 0.02534 0.02892 0.03060 0.03906 0.04523 Eigenvalues --- 0.04946 0.05001 0.05342 0.05549 0.05604 Eigenvalues --- 0.05682 0.05890 0.06689 0.06743 0.07213 Eigenvalues --- 0.07774 0.08343 0.08475 0.09388 0.12665 Eigenvalues --- 0.15026 0.15097 0.15672 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16091 0.16119 0.16643 0.17424 Eigenvalues --- 0.18368 0.19153 0.20750 0.21974 0.22359 Eigenvalues --- 0.22785 0.23170 0.23465 0.23973 0.24158 Eigenvalues --- 0.24295 0.24715 0.24850 0.24915 0.25012 Eigenvalues --- 0.25112 0.25794 0.26123 0.26824 0.27591 Eigenvalues --- 0.28624 0.29027 0.29577 0.30564 0.31883 Eigenvalues --- 0.32510 0.32696 0.34090 0.34571 0.34701 Eigenvalues --- 0.34789 0.34845 0.34999 0.35167 0.35395 Eigenvalues --- 0.35515 0.35551 0.35570 0.35633 0.35709 Eigenvalues --- 0.35773 0.35791 0.35811 0.36051 0.36207 Eigenvalues --- 0.36611 0.40699 0.42397 0.42838 0.42897 Eigenvalues --- 0.43424 0.44358 0.45564 0.46312 0.46823 Eigenvalues --- 0.47027 0.47163 0.47724 0.47997 0.48133 Eigenvalues --- 0.48859 0.49821 0.50075 0.51376 0.52571 Eigenvalues --- 0.53099 0.54934 0.55737 0.56605 0.61496 Eigenvalues --- 0.63881 0.66864 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.15584326D-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: 0.06951 0.93049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.235910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737052 2.564741 2 9 0 -3.544780 -1.107368 1.738455 3 9 0 -7.011337 -1.099638 -1.401430 4 8 0 -0.866042 0.263494 -1.274684 5 7 0 -2.120270 2.042331 0.700337 6 7 0 1.542526 -1.025594 0.240072 7 7 0 -1.828661 2.733631 -0.426320 8 7 0 -3.467605 3.764077 0.718051 9 7 0 8.636038 0.981130 -1.648129 10 6 0 -1.556168 -0.220554 -0.145396 11 6 0 -0.890702 -1.571302 0.260469 12 6 0 -1.423966 0.804107 1.004494 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808298 -2.532552 -0.929245 15 6 0 0.475833 -1.395605 0.874112 16 6 0 -3.959173 -0.888796 0.467914 17 6 0 -3.520964 -0.258239 -1.770971 18 6 0 2.648814 -0.981795 1.064800 19 6 0 -5.295035 -1.111728 0.193879 20 6 0 -4.854967 -0.468481 -2.098806 21 6 0 -3.099387 2.671304 1.364268 22 6 0 2.405623 -1.334653 2.360996 23 6 0 -5.718571 -0.891589 -1.105083 24 6 0 3.945440 -0.568350 0.497398 25 6 0 -2.664443 3.753309 -0.371651 26 6 0 5.125024 -0.624071 1.248524 27 6 0 4.006335 -0.107665 -0.821913 28 6 0 6.332204 -0.226202 0.702664 29 6 0 5.208920 0.291834 -1.378938 30 6 0 6.379052 0.234977 -0.616903 31 6 0 7.627765 0.647620 -1.187557 32 1 0 -1.534385 -2.011842 1.025336 33 1 0 -0.367364 1.031245 1.152874 34 1 0 -1.840877 0.414382 1.931301 35 1 0 -0.152129 -2.126606 -1.698673 36 1 0 -1.796697 -2.698733 -1.361666 37 1 0 -0.410318 -3.496106 -0.604028 38 1 0 -1.061907 1.216704 -1.353999 39 1 0 -2.822820 0.065054 -2.532458 40 1 0 -5.975418 -1.444178 0.967230 41 1 0 -5.224021 -0.310138 -3.104705 42 1 0 -3.501644 2.306750 2.298581 43 1 0 3.091893 -1.375251 3.193042 44 1 0 -2.689591 4.510789 -1.142070 45 1 0 5.107739 -0.987310 2.269378 46 1 0 3.094598 -0.066054 -1.404038 47 1 0 7.240182 -0.273808 1.292384 48 1 0 5.246048 0.648951 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621145 4.258392 6.295939 0.000000 5 N 5.098846 3.609366 6.181581 2.939057 0.000000 6 N 2.557018 5.304010 8.710258 3.123689 4.800009 7 N 5.965147 4.731235 6.519580 2.783510 1.353620 8 N 7.173629 4.977766 6.380123 4.795123 2.186329 9 N 9.344852 12.814176 15.787046 9.536456 11.060723 10 C 3.868211 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690261 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907566 4.078739 6.383878 2.817896 5.030544 15 C 1.746420 4.122559 7.830926 3.028293 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468010 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231387 9.970691 4.402060 5.658827 19 C 6.523386 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974327 3.823186 6.096921 4.213009 1.339807 22 C 1.715954 5.987196 10.143482 5.145487 5.886044 23 C 7.484981 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611450 11.132780 5.194478 6.606790 25 C 7.101052 5.371566 6.595985 4.028464 2.091107 26 C 4.702330 8.697074 12.431399 6.561037 7.739799 27 C 4.972724 8.035808 11.077407 4.907424 6.668959 28 C 6.075434 9.970161 13.536624 7.480939 8.751603 29 C 6.288948 9.396976 12.299243 6.075923 7.816946 30 C 6.760021 10.287470 13.479585 7.274948 8.788636 31 C 8.189623 11.681921 14.744557 8.502934 10.026641 32 H 2.768344 2.316959 6.059564 3.303623 4.109161 33 H 3.302326 3.874602 7.430176 2.594447 2.073587 34 H 3.426748 2.292639 6.335062 3.354312 2.059989 35 H 4.375191 4.935866 6.942028 2.530221 5.197005 36 H 4.777783 3.898589 5.454462 3.106200 5.180179 37 H 3.805486 4.584555 7.067698 3.846044 5.941345 38 H 5.231083 4.596655 6.384623 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334600 3.854111 40 H 6.918756 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761304 5.444789 42 H 5.873646 3.460029 6.132822 4.887690 2.128966 43 H 2.451548 6.799486 11.102270 6.189613 6.712681 44 H 8.037836 6.371221 7.086724 4.624114 3.132391 45 H 4.431610 8.669624 12.663312 7.057687 7.992792 46 H 4.903115 7.418958 10.158653 3.976431 6.005708 47 H 6.773650 10.826320 14.527368 8.519941 9.660905 48 H 7.111388 9.874376 12.421811 6.227049 8.113329 6 7 8 9 10 6 N 0.000000 7 N 5.093206 0.000000 8 N 6.947721 2.248898 0.000000 9 N 7.609872 10.680544 12.642855 0.000000 10 C 3.224683 2.979996 4.502934 10.372238 0.000000 11 C 2.493755 4.459136 5.942734 10.045717 1.559517 12 C 3.568224 2.435994 3.608314 10.405356 1.545851 13 C 4.668199 3.413900 4.411656 11.817383 1.534907 14 C 3.027309 5.387649 7.030864 10.102388 2.553246 15 C 1.294894 4.904324 6.495951 8.865637 2.559134 16 C 5.508114 4.296593 4.685450 12.907890 2.568488 17 C 5.502005 3.690970 4.730445 12.220631 2.550360 18 C 1.380567 6.006297 7.749459 6.860023 4.441389 19 C 6.838260 5.214133 5.233330 14.207317 3.858552 20 C 6.834372 4.712669 5.270105 13.576144 3.841790 21 C 6.039721 2.196551 1.321868 12.233210 3.608802 22 C 2.310578 6.499940 7.949285 7.762345 4.818611 23 C 7.385860 5.360442 5.483238 14.486435 4.323990 24 C 2.459530 6.715398 8.589054 5.385711 5.549941 25 C 6.396148 1.319570 1.353749 11.705352 4.131713 26 C 3.743325 7.901455 9.662842 4.826437 6.836970 27 C 2.835623 6.502048 8.556965 4.827242 5.604628 28 C 4.877912 8.754138 10.581059 3.505928 7.933829 29 C 4.218916 7.509820 9.577887 3.506099 6.895693 30 C 5.071038 8.581733 10.544824 2.591169 7.962258 31 C 6.470540 9.713646 11.681219 1.157571 9.283558 32 H 3.325163 4.971259 6.098607 10.933563 2.140047 33 H 2.951521 2.743603 4.155591 9.429177 2.160037 34 H 4.047370 3.307180 3.916463 11.085995 2.190176 35 H 2.800503 5.296370 7.178654 9.321613 2.831436 36 H 4.063911 5.512393 6.991787 11.066409 2.771018 37 H 3.260297 6.391627 7.987813 10.147530 3.500365 38 H 3.788407 1.936380 4.070613 9.705264 1.941835 39 H 5.285138 3.541959 4.966320 11.529383 2.717360 40 H 7.564619 6.049105 5.785944 15.040508 4.718577 41 H 7.581924 5.288359 5.856423 13.996079 4.713669 42 H 6.386363 3.225862 2.150125 12.831879 4.018104 43 H 3.353033 7.361694 8.692830 7.728325 5.838062 44 H 7.104412 2.100426 2.150102 11.873688 4.966247 45 H 4.102474 8.320206 9.925665 5.627656 7.129285 46 H 2.456164 5.747403 7.888959 5.644797 4.820547 47 H 5.842587 9.707860 11.458232 3.488538 8.913239 48 H 4.847532 7.635385 9.765446 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818639 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447540 5.913082 4.281668 2.220235 19 C 4.428746 4.394622 2.447022 4.838487 5.817750 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908805 2.534343 3.634428 6.131021 5.437113 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180199 6.522414 24 C 4.944726 5.565187 7.049315 5.337736 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158293 26 C 6.169477 6.707347 8.342671 6.602218 4.727623 27 C 5.224438 5.801315 7.058302 5.391872 4.123073 28 C 7.360380 7.830122 9.444389 7.679137 5.974443 29 C 6.585159 7.066707 8.326639 6.662304 5.506886 30 C 7.541999 7.989989 9.440534 7.708098 6.303167 31 C 8.921024 9.314687 10.743310 9.019278 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124235 35 H 2.166123 4.184944 3.545954 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781753 3.762084 39 H 3.769773 3.874664 2.128794 3.657342 4.961789 40 H 5.135174 5.076603 3.422168 5.610732 6.452106 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100020 2.872167 3.948741 6.410290 5.617550 43 H 4.949695 5.471045 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026141 7.293368 6.997884 45 H 6.352799 6.890013 8.610553 6.900613 4.854691 46 H 4.573726 5.193806 6.211203 4.641297 3.716934 47 H 8.298169 8.735688 10.428527 8.649601 6.869483 48 H 7.048106 7.490967 8.572898 6.996061 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770543 4.311574 6.817377 4.527915 4.993314 22 C 6.655312 7.304537 1.365201 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911161 7.809537 1.474491 9.261413 9.175915 25 C 4.891864 4.334079 7.260530 5.559534 5.060135 26 C 9.121516 9.165385 2.508652 10.484642 10.527537 27 C 8.106980 7.588387 2.483274 9.410391 8.960095 28 C 10.315356 10.158977 3.777489 11.672005 11.535151 29 C 9.426488 8.755978 3.761400 10.713394 10.118207 30 C 10.455553 9.979251 4.268880 11.779444 11.353152 31 C 11.805011 11.200674 5.702461 13.114969 12.565613 32 H 2.729752 3.852396 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627316 5.458383 5.741182 34 H 2.885646 4.120914 4.780947 4.156784 5.109398 35 H 4.551906 3.852930 4.097884 5.573258 5.002616 36 H 3.361479 3.016064 5.347726 4.144475 3.856218 37 H 4.532272 4.639144 4.297095 5.493848 5.581736 38 H 4.018289 2.897634 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711090 4.810488 7.082717 4.396818 5.373118 43 H 7.574992 8.343802 2.209195 8.910948 9.590541 44 H 5.775761 4.881631 7.971030 6.339227 5.513377 45 H 9.244668 9.555652 2.738130 10.608529 10.890626 46 H 7.344167 6.628517 2.670667 8.604226 7.990008 47 H 11.246489 11.188684 4.651205 12.611126 12.563069 48 H 9.763956 8.836355 4.628265 10.997768 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064783 8.843786 0.000000 24 C 7.802334 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607200 7.944970 0.000000 26 C 8.860803 3.022856 11.099305 1.399540 9.080871 27 C 7.936834 3.768114 9.760559 1.398756 7.720695 28 C 9.888790 4.404176 12.203764 2.419884 9.895975 29 C 9.067250 4.948842 10.994796 2.420110 8.659462 30 C 9.985066 5.207663 12.159768 2.794542 9.706885 31 C 11.210660 6.617582 13.435053 4.228140 10.781491 32 H 4.949339 4.215001 4.827118 5.691298 6.038673 33 H 3.193498 3.840116 6.118094 4.646357 3.874323 34 H 2.645576 4.612648 5.095263 6.041797 4.138875 35 H 6.409982 4.863147 5.732616 4.903159 6.530398 36 H 6.161576 5.777406 4.325818 6.400531 6.584980 37 H 7.010151 4.625232 5.933979 5.362605 7.595333 38 H 3.695425 5.686332 5.117752 5.629175 3.157134 39 H 4.696116 7.296690 3.367186 7.442484 4.277546 40 H 5.036506 8.496849 2.160048 9.970520 6.306269 41 H 5.777092 9.441132 2.140363 9.854990 5.525633 42 H 1.080579 6.939706 5.170016 8.183491 3.150172 43 H 7.619119 1.079313 9.814892 2.940430 8.493797 44 H 3.135821 8.508929 6.193688 8.515230 1.080719 45 H 9.031146 2.725889 11.340421 2.160181 9.479205 46 H 7.315880 4.032308 8.856796 2.142823 6.987125 47 H 10.751072 5.063624 13.193134 3.402070 10.820734 48 H 9.376455 5.889393 11.147963 3.402579 8.736909 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388541 33 H 5.737207 4.932154 6.831404 6.168610 7.019992 34 H 7.075899 6.484027 8.289701 7.789245 8.607716 35 H 6.228316 4.705067 7.171090 5.889986 7.028771 36 H 7.682938 6.378099 8.743792 7.617248 8.718039 37 H 6.505424 5.570981 7.606663 6.820910 7.747044 38 H 6.959862 5.265371 7.809270 6.338712 7.541549 39 H 8.828303 7.042240 9.714180 8.117320 9.400674 40 H 11.134250 10.228524 12.370571 11.558878 12.568293 41 H 11.231735 9.510604 12.167556 10.591831 11.879293 42 H 9.171245 8.481546 10.279463 9.667366 10.508114 43 H 2.911879 4.308461 4.245222 5.306974 5.283363 44 H 9.651421 8.140518 10.355429 8.957799 10.039853 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339477 3.261684 0.000000 34 H 9.971803 2.607924 1.776995 0.000000 35 H 8.275525 3.056800 4.260243 4.741856 0.000000 36 H 10.002443 2.497681 4.720026 4.531785 1.773557 37 H 9.062105 2.474144 4.856486 4.875069 1.772128 38 H 8.709876 4.038313 2.607910 3.470405 3.481984 39 H 10.552860 4.316418 4.532600 4.583818 3.554034 40 H 13.930733 4.477544 6.132900 4.634448 6.440764 41 H 13.029242 5.793656 6.596469 6.109987 5.567815 42 H 11.780052 4.913399 3.572572 2.544425 6.844847 43 H 6.622370 5.148461 4.681877 5.396944 5.917524 44 H 11.016985 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834846 5.941204 7.096640 6.686527 46 H 4.594104 5.578121 4.441514 5.976137 3.856672 47 H 2.673828 8.949028 7.719935 9.129483 8.186913 48 H 2.673286 8.049716 6.655132 8.309843 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945643 6.135927 6.050702 4.946158 0.000000 41 H 4.526601 6.290907 4.766488 2.496798 4.293169 42 H 6.431105 7.187111 4.525689 5.368887 4.686311 43 H 6.811409 5.584017 6.681906 8.357013 9.336763 44 H 7.267922 8.342358 3.680390 4.659988 7.120916 45 H 7.986532 6.708165 7.486726 9.330534 11.168738 46 H 5.554958 4.968874 4.350230 6.025475 9.475618 47 H 9.725710 8.515265 8.840229 10.770713 13.271307 48 H 7.866936 7.239283 6.419508 8.091025 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485729 7.604731 0.000000 44 H 5.789353 4.165970 9.320098 0.000000 45 H 11.665530 9.218089 2.251064 10.132395 0.000000 46 H 8.494190 7.927799 4.779869 7.380580 4.288990 47 H 13.217112 11.093176 4.694036 11.288017 2.451717 48 H 10.537388 10.067872 6.327536 8.914850 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715680983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2549 2084. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000747 -0.000003611 -0.000002499 2 9 0.000000522 -0.000002499 -0.000000491 3 9 -0.000000346 0.000001725 0.000000527 4 8 -0.000000383 0.000001638 0.000000685 5 7 0.000000191 -0.000001056 0.000003453 6 7 0.000000134 -0.000000181 -0.000001674 7 7 -0.000000248 0.000000443 0.000004403 8 7 0.000000078 -0.000001057 0.000006172 9 7 -0.000000526 0.000002658 -0.000000759 10 6 0.000000003 0.000000141 0.000000254 11 6 0.000000126 -0.000000399 -0.000001799 12 6 0.000000242 -0.000001424 0.000001610 13 6 -0.000000081 0.000000514 0.000000264 14 6 -0.000000165 0.000001205 -0.000003149 15 6 0.000000245 -0.000001264 -0.000001906 16 6 0.000000135 -0.000000835 0.000000047 17 6 -0.000000481 0.000002248 0.000000647 18 6 0.000000351 -0.000001404 -0.000001942 19 6 0.000000071 -0.000000399 0.000000005 20 6 -0.000000569 0.000002677 0.000000789 21 6 0.000000291 -0.000001982 0.000004658 22 6 0.000000697 -0.000003254 -0.000002407 23 6 -0.000000244 0.000001316 0.000000381 24 6 0.000000152 -0.000000621 -0.000001726 25 6 -0.000000206 0.000000342 0.000005995 26 6 0.000000316 -0.000001726 -0.000002180 27 6 -0.000000241 0.000001287 -0.000001007 28 6 0.000000206 -0.000000901 -0.000001812 29 6 -0.000000476 0.000002165 -0.000000873 30 6 -0.000000197 0.000001031 -0.000001240 31 6 -0.000000189 0.000001801 -0.000001120 32 1 0.000000332 -0.000001482 -0.000002238 33 1 0.000000279 -0.000001642 0.000001628 34 1 0.000000504 -0.000002746 0.000001195 35 1 -0.000000371 0.000002298 -0.000002769 36 1 -0.000000279 0.000001797 -0.000003121 37 1 -0.000000059 0.000000789 -0.000004577 38 1 -0.000000389 0.000001817 0.000002080 39 1 -0.000000667 0.000003342 0.000000957 40 1 0.000000309 -0.000001527 -0.000000261 41 1 -0.000000815 0.000004070 0.000001096 42 1 0.000000532 -0.000003304 0.000004259 43 1 0.000000897 -0.000004341 -0.000002602 44 1 -0.000000447 0.000001451 0.000007043 45 1 0.000000659 -0.000003047 -0.000002631 46 1 -0.000000363 0.000002042 -0.000000788 47 1 0.000000378 -0.000001606 -0.000002205 48 1 -0.000000655 0.000003512 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007043 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000154 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 196 197 DE= 4.37D-11 DEPred=-1.24D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 7.49D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.95587630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 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A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 -0.00000 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1.13917 D48 -3.09707 0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04883 0.00000 0.00000 -0.00000 -0.00000 0.04883 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 -0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15568 -0.00000 0.00000 -0.00000 -0.00000 2.15568 D54 1.12582 0.00000 0.00000 0.00001 0.00001 1.12582 D55 -0.97758 -0.00000 0.00000 0.00001 0.00001 -0.97757 D56 -3.06613 0.00000 0.00000 0.00001 0.00001 -3.06613 D57 -1.07461 -0.00000 0.00000 0.00001 0.00001 -1.07460 D58 3.10518 -0.00000 0.00000 0.00001 0.00001 3.10519 D59 1.01663 -0.00000 0.00000 0.00001 0.00001 1.01663 D60 -3.11870 0.00000 0.00000 0.00001 0.00001 -3.11870 D61 1.06109 0.00000 0.00000 0.00001 0.00001 1.06109 D62 -1.02747 0.00000 0.00000 0.00001 0.00001 -1.02746 D63 1.94310 0.00000 0.00000 0.00002 0.00002 1.94312 D64 -1.22961 0.00000 0.00000 0.00002 0.00002 -1.22958 D65 -2.15645 0.00000 0.00000 0.00002 0.00002 -2.15643 D66 0.95403 0.00000 0.00000 0.00002 0.00002 0.95405 D67 -0.09505 0.00000 0.00000 0.00002 0.00002 -0.09503 D68 3.01543 0.00000 0.00000 0.00002 0.00002 3.01545 D69 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D70 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D71 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 -3.12994 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13402 D87 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03540 0.00000 0.00000 -0.00003 -0.00003 -3.03543 D90 0.10679 0.00000 0.00000 -0.00003 -0.00003 0.10676 D91 0.11100 0.00000 0.00000 -0.00003 -0.00003 0.11097 D92 -3.02999 0.00000 0.00000 -0.00003 -0.00003 -3.03002 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01243 0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.359787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737106 2.564725 2 9 0 -3.544770 -1.107356 1.738465 3 9 0 -7.011354 -1.099598 -1.401390 4 8 0 -0.866044 0.263470 -1.274702 5 7 0 -2.120239 2.042325 0.700322 6 7 0 1.542520 -1.025606 0.240067 7 7 0 -1.828627 2.733620 -0.426337 8 7 0 -3.467566 3.764077 0.718031 9 7 0 8.636016 0.981209 -1.648097 10 6 0 -1.556165 -0.220568 -0.145406 11 6 0 -0.890707 -1.571320 0.260459 12 6 0 -1.423944 0.804096 1.004478 13 6 0 -3.034906 -0.459611 -0.480259 14 6 0 -0.808309 -2.532571 -0.929255 15 6 0 0.475828 -1.395632 0.874102 16 6 0 -3.959172 -0.888785 0.467926 17 6 0 -3.520975 -0.258240 -1.770965 18 6 0 2.648807 -0.981818 1.064795 19 6 0 -5.295038 -1.111702 0.193903 20 6 0 -4.854983 -0.468468 -2.098788 21 6 0 -3.099355 2.671303 1.364251 22 6 0 2.405620 -1.334700 2.360985 23 6 0 -5.718583 -0.891563 -1.105056 24 6 0 3.945432 -0.568354 0.497400 25 6 0 -2.664404 3.753303 -0.371671 26 6 0 5.125010 -0.624048 1.248536 27 6 0 4.006328 -0.107677 -0.821913 28 6 0 6.332187 -0.226160 0.702683 29 6 0 5.208910 0.291841 -1.378931 30 6 0 6.379037 0.235012 -0.616887 31 6 0 7.627746 0.647678 -1.187533 32 1 0 -1.534393 -2.011856 1.025326 33 1 0 -0.367339 1.031225 1.152849 34 1 0 -1.840852 0.414377 1.931290 35 1 0 -0.152132 -2.126632 -1.698679 36 1 0 -1.796708 -2.698740 -1.361682 37 1 0 -0.410343 -3.496129 -0.604036 38 1 0 -1.061897 1.216681 -1.354016 39 1 0 -2.822833 0.065042 -2.532459 40 1 0 -5.975419 -1.444142 0.967261 41 1 0 -5.224044 -0.310125 -3.104684 42 1 0 -3.501615 2.306753 2.298563 43 1 0 3.091891 -1.375311 3.193030 44 1 0 -2.689546 4.510781 -1.142091 45 1 0 5.107725 -0.987277 2.269393 46 1 0 3.094594 -0.066086 -1.404045 47 1 0 7.240162 -0.273742 1.292411 48 1 0 5.246039 0.648951 -2.401589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418642 0.000000 3 F 8.739291 4.677174 0.000000 4 O 4.621160 4.258393 6.295938 0.000000 5 N 5.098863 3.609365 6.181576 2.939056 0.000000 6 N 2.557018 5.303998 8.710259 3.123687 4.799983 7 N 5.965164 4.731237 6.519582 2.783510 1.353620 8 N 7.173647 4.977761 6.380103 4.795118 2.186329 9 N 9.344852 12.814151 15.787046 9.536442 11.060654 10 C 3.868220 2.879221 5.666505 1.409208 2.480750 11 C 2.833560 3.073079 6.359763 2.392443 3.842350 12 C 3.690276 2.947929 6.374277 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913772 14 C 3.907558 4.078749 6.383894 2.817891 5.030542 15 C 1.746420 4.122552 7.830926 3.028300 4.311533 16 C 5.224229 1.354168 3.585332 3.732543 3.468008 17 C 6.263109 3.610770 3.609324 2.750839 3.655396 18 C 2.534896 6.231372 9.970690 4.402064 5.658806 19 C 6.523380 2.334337 2.343256 4.864554 4.503742 20 C 7.400925 4.104795 2.352579 4.138415 4.649507 21 C 5.974344 3.823178 6.096901 4.213004 1.339807 22 C 1.715954 5.987183 10.143478 5.145498 5.886042 23 C 7.484977 3.585756 1.342516 4.990994 4.981482 24 C 3.981276 7.611431 11.132780 5.194475 6.606753 25 C 7.101071 5.371566 6.595979 4.028461 2.091107 26 C 4.702330 8.697052 12.431396 6.561032 7.739749 27 C 4.972724 8.035793 11.077410 4.907420 6.668922 28 C 6.075434 9.970137 13.536621 7.480930 8.751545 29 C 6.288948 9.396958 12.299246 6.075914 7.816899 30 C 6.760021 10.287447 13.479585 7.274938 8.788579 31 C 8.189623 11.681897 14.744557 8.502922 10.026577 32 H 2.768342 2.316959 6.059560 3.303623 4.109163 33 H 3.302349 3.874602 7.430174 2.594448 2.073587 34 H 3.426757 2.292638 6.335059 3.354312 2.059989 35 H 4.375180 4.935876 6.942054 2.530220 5.197004 36 H 4.777778 3.898607 5.454482 3.106186 5.180177 37 H 3.805472 4.584560 7.067708 3.846042 5.941344 38 H 5.231097 4.596656 6.384625 0.976351 2.453992 39 H 6.480293 4.487371 4.492150 2.334598 3.854109 40 H 6.918747 2.572205 2.608138 5.835071 5.204721 41 H 8.358693 5.187642 2.592095 4.761303 5.444786 42 H 5.873663 3.460016 6.132793 4.887685 2.128966 43 H 2.451548 6.799473 11.102265 6.189627 6.712684 44 H 8.037854 6.371222 7.086721 4.624111 3.132391 45 H 4.431611 8.669600 12.663307 7.057683 7.992743 46 H 4.903115 7.418947 10.158659 3.976430 6.005685 47 H 6.773650 10.826293 14.527364 8.519931 9.660840 48 H 7.111389 9.874360 12.421816 6.227040 8.113285 6 7 8 9 10 6 N 0.000000 7 N 5.093182 0.000000 8 N 6.947696 2.248898 0.000000 9 N 7.609873 10.680468 12.642770 0.000000 10 C 3.224674 2.979997 4.502930 10.372218 0.000000 11 C 2.493755 4.459136 5.942730 10.045718 1.559517 12 C 3.568199 2.435993 3.608314 10.405303 1.545850 13 C 4.668195 3.413904 4.411648 11.817369 1.534908 14 C 3.027318 5.387648 7.030860 10.102409 2.553247 15 C 1.294894 4.904322 6.495946 8.865637 2.559135 16 C 5.508108 4.296597 4.685441 12.907873 2.568488 17 C 5.502007 3.690974 4.730433 12.220628 2.550360 18 C 1.380567 6.006277 7.749438 6.860024 4.441383 19 C 6.838256 5.214135 5.233316 14.207305 3.858552 20 C 6.834375 4.712673 5.270089 13.576146 3.841790 21 C 6.039696 2.196551 1.321868 12.233135 3.608797 22 C 2.310579 6.499941 7.949285 7.762346 4.818612 23 C 7.385861 5.360445 5.483221 14.486431 4.323990 24 C 2.459530 6.715361 8.589015 5.385711 5.549930 25 C 6.396124 1.319570 1.353749 11.705267 4.131711 26 C 3.743327 7.901405 9.662787 4.826437 6.836956 27 C 2.835621 6.502011 8.556927 4.827242 5.604617 28 C 4.877913 8.754077 10.580992 3.505928 7.933813 29 C 4.218915 7.509770 9.577834 3.506100 6.895679 30 C 5.071038 8.581672 10.544757 2.591169 7.962241 31 C 6.470541 9.713576 11.681141 1.157571 9.283539 32 H 3.325164 4.971261 6.098605 10.933566 2.140047 33 H 2.951489 2.743599 4.155593 9.429115 2.160037 34 H 4.047343 3.307180 3.916464 11.085940 2.190176 35 H 2.800507 5.296370 7.178652 9.321629 2.831439 36 H 4.063917 5.512388 6.991780 11.066426 2.771015 37 H 3.260317 6.391626 7.987808 10.147572 3.500365 38 H 3.788395 1.936380 4.070608 9.705228 1.941835 39 H 5.285141 3.541963 4.966309 11.529383 2.717359 40 H 7.564615 6.049107 5.785930 15.040494 4.718577 41 H 7.581930 5.288363 5.856406 13.996087 4.713670 42 H 6.386338 3.225862 2.150125 12.831807 4.018098 43 H 3.353033 7.361700 8.692837 7.728326 5.838066 44 H 7.104388 2.100426 2.150102 11.873596 4.966246 45 H 4.102477 8.320157 9.925608 5.627655 7.129272 46 H 2.456159 5.747380 7.888936 5.644798 4.820539 47 H 5.842589 9.707793 11.458156 3.488538 8.913221 48 H 4.847530 7.635336 9.765396 3.488565 7.219169 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075142 0.000000 15 C 1.508258 2.909457 3.877587 2.488722 0.000000 16 C 3.150297 3.095337 1.391946 3.818650 4.482310 17 C 3.573398 3.637194 1.393821 3.638628 4.925899 18 C 3.677313 4.447519 5.913077 4.281673 2.220235 19 C 4.428748 4.394620 2.447022 4.838501 5.817748 20 C 4.743185 4.798094 2.435651 4.690831 6.173755 21 C 4.908801 2.534344 3.634418 6.131017 5.437108 22 C 3.915861 4.591309 6.199820 4.752885 2.436930 23 C 5.063111 5.076349 2.789100 5.180213 6.522414 24 C 4.944727 5.565154 7.049309 5.337747 3.586704 25 C 5.647761 3.482865 4.230568 6.577857 6.158290 26 C 6.169479 6.707306 8.342661 6.602235 4.727625 27 C 5.224436 5.801283 7.058297 5.391879 4.123072 28 C 7.360382 7.830075 9.444378 7.679156 5.974444 29 C 6.585158 7.066668 8.326631 6.662315 5.506885 30 C 7.541999 7.989943 9.440523 7.708114 6.303167 31 C 8.921024 9.314637 10.743298 9.019296 7.718509 32 H 1.092440 2.818194 2.632069 2.149124 2.107983 33 H 2.800628 1.090878 3.464902 4.150935 2.584235 34 H 2.763592 1.088427 2.829344 4.234781 3.124226 35 H 2.166123 4.184941 3.545968 1.089664 2.747344 36 H 2.173305 4.243528 2.706241 1.091575 3.444015 37 H 2.164022 4.701771 4.015482 1.092057 2.717035 38 H 3.226265 2.421528 2.732430 3.781749 3.762086 39 H 3.769772 3.874663 2.128793 3.657344 4.961793 40 H 5.135177 5.076602 3.422168 5.610747 6.452103 41 H 5.629619 5.706791 3.420860 5.400970 7.035454 42 H 5.100015 2.872168 3.948726 6.410286 5.617544 43 H 4.949695 5.471046 7.202027 5.791722 3.495944 44 H 6.495762 4.466433 5.026141 7.293365 6.997882 45 H 6.352803 6.889973 8.610543 6.900633 4.854694 46 H 4.573722 5.193784 6.211200 4.641296 3.716932 47 H 8.298172 8.735638 10.428514 8.649624 6.869485 48 H 7.048103 7.490930 8.572891 6.996069 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635533 6.828712 0.000000 19 C 1.381781 2.781440 7.992497 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770531 4.311562 6.817355 4.527899 4.993298 22 C 6.655305 7.304540 1.365202 8.002881 8.564828 23 C 2.360044 2.382019 8.644630 1.383889 1.382865 24 C 7.911151 7.809538 1.474491 9.261405 9.175918 25 C 4.891863 4.334076 7.260510 5.559531 5.060130 26 C 9.121502 9.165384 2.508653 10.484630 10.527537 27 C 8.106972 7.588389 2.483274 9.410386 8.960100 28 C 10.315340 10.158974 3.777490 11.671992 11.535151 29 C 9.426478 8.755979 3.761400 10.713387 10.118211 30 C 10.455539 9.979249 4.268880 11.779433 11.353154 31 C 11.804995 11.200672 5.702461 13.114958 12.565615 32 H 2.729750 3.852391 4.308330 3.955248 4.813361 33 H 4.129990 4.489636 3.627290 5.458382 5.741182 34 H 2.885645 4.120913 4.780921 4.156782 5.109396 35 H 4.551922 3.852949 4.097883 5.573279 5.002639 36 H 3.361496 3.016066 5.347730 4.144497 3.856227 37 H 4.532277 4.639147 4.297111 5.493856 5.581742 38 H 4.018291 2.897638 4.945034 5.073156 4.216861 39 H 3.347142 1.082491 6.631364 3.863881 2.145306 40 H 2.150119 3.863748 8.637161 1.082366 3.407048 41 H 3.833835 2.163780 8.934064 3.395327 1.083101 42 H 3.711071 4.810470 7.082695 4.396794 5.373095 43 H 7.574984 8.343805 2.209195 8.910939 9.590542 44 H 5.775761 4.881631 7.971010 6.339226 5.513376 45 H 9.244652 9.555650 2.738131 10.608516 10.890625 46 H 7.344163 6.628522 2.670667 8.604225 7.990016 47 H 11.246471 11.188680 4.651206 12.611111 12.563067 48 H 9.763947 8.836357 4.628265 10.997763 10.167151 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064765 8.843782 0.000000 24 C 7.802296 2.535992 9.801302 0.000000 25 C 2.091251 7.685071 5.607196 7.944931 0.000000 26 C 8.860751 3.022855 11.099301 1.399540 9.080817 27 C 7.936798 3.768115 9.760560 1.398756 7.720657 28 C 9.888728 4.404175 12.203759 2.419884 9.895908 29 C 9.067202 4.948843 10.994797 2.420110 8.659409 30 C 9.985005 5.207664 12.159765 2.794542 9.706818 31 C 11.210590 6.617583 13.435050 4.228140 10.781414 32 H 4.949338 4.215001 4.827114 5.691299 6.038673 33 H 3.193502 3.840116 6.118093 4.646317 3.874322 34 H 2.645577 4.612638 5.095261 6.041761 4.138876 35 H 6.409979 4.863139 5.732640 4.903165 6.530398 36 H 6.161571 5.777405 4.325836 6.400539 6.584974 37 H 7.010147 4.625232 5.933987 5.362630 7.595331 38 H 3.695420 5.686339 5.117754 5.629159 3.157132 39 H 4.696105 7.296697 3.367186 7.442489 4.277543 40 H 5.036490 8.496838 2.160048 9.970510 6.306266 41 H 5.777075 9.441137 2.140363 9.854997 5.525628 42 H 1.080579 6.939704 5.169990 8.183455 3.150171 43 H 7.619123 1.079313 9.814887 2.940431 8.493804 44 H 3.135821 8.508931 6.193687 8.515191 1.080719 45 H 9.031093 2.725888 11.340415 2.160181 9.479151 46 H 7.315857 4.032309 8.856800 2.142823 6.987102 47 H 10.751002 5.063623 13.193128 3.402070 10.820660 48 H 9.376409 5.889394 11.147965 3.402579 8.736857 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806136 6.143108 8.073159 7.520612 8.388543 33 H 5.737158 4.932114 6.831348 6.168562 7.019937 34 H 7.075854 6.483993 8.289651 7.789205 8.607668 35 H 6.228327 4.705070 7.171103 5.889993 7.028784 36 H 7.682953 6.378102 8.743808 7.617254 8.718051 37 H 6.505460 5.571001 7.606702 6.820937 7.747080 38 H 6.959840 5.265354 7.809243 6.338688 7.541520 39 H 8.828305 7.042246 9.714182 8.117324 9.400676 40 H 11.134236 10.228517 12.370556 11.558870 12.568280 41 H 11.231740 9.510614 12.167562 10.591841 11.879301 42 H 9.171195 8.481512 10.279403 9.667320 10.508056 43 H 2.911877 4.308463 4.245220 5.306976 5.283364 44 H 9.651366 8.140479 10.355360 8.957743 10.039783 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339417 3.261690 0.000000 34 H 9.971751 2.607929 1.776995 0.000000 35 H 8.275540 3.056800 4.260234 4.741854 0.000000 36 H 10.002458 2.497684 4.720022 4.531789 1.773557 37 H 9.062145 2.474142 4.856484 4.875069 1.772129 38 H 8.709843 4.038313 2.607907 3.470403 3.481983 39 H 10.552861 4.316412 4.532599 4.583817 3.554049 40 H 13.930720 4.477542 6.132899 4.634446 6.440785 41 H 13.029250 5.793651 6.596468 6.109986 5.567839 42 H 11.779986 4.913397 3.572578 2.544427 6.844843 43 H 6.622370 5.148460 4.681883 5.396936 5.917515 44 H 11.016903 6.969711 4.771447 5.191000 7.127658 45 H 4.579729 6.834852 5.941157 7.096595 6.686540 46 H 4.594105 5.578117 4.441485 5.976114 3.856668 47 H 2.673828 8.949033 7.719876 9.129429 8.186930 48 H 2.673286 8.049714 6.655087 8.309806 6.110499 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983784 4.816386 0.000000 39 H 3.172089 4.713901 2.411617 0.000000 40 H 4.945667 6.135936 6.050704 4.946158 0.000000 41 H 4.526607 6.290913 4.766492 2.496799 4.293169 42 H 6.431101 7.187106 4.525684 5.368872 4.686287 43 H 6.811407 5.584015 6.681916 8.357021 9.336750 44 H 7.267915 8.342355 3.680387 4.659987 7.120916 45 H 7.986551 6.708204 7.486705 9.330536 11.168722 46 H 5.554952 4.968882 4.350220 6.025484 9.475615 47 H 9.725730 8.515310 8.840198 10.770713 13.271290 48 H 7.866939 7.239306 6.419484 8.091030 11.901736 41 42 43 44 45 41 H 0.000000 42 H 6.245790 0.000000 43 H 10.485733 7.604734 0.000000 44 H 5.789351 4.165970 9.320106 0.000000 45 H 11.665534 9.218037 2.251058 10.132340 0.000000 46 H 8.494202 7.927777 4.779872 7.380557 4.288990 47 H 13.217117 11.093108 4.694034 11.287939 2.451716 48 H 10.537400 10.067829 6.327539 8.914796 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7728274849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000831 -0.000003663 -0.000002379 2 9 0.000000544 -0.000002551 -0.000000356 3 9 -0.000000444 0.000001646 0.000000395 4 8 -0.000000292 0.000001746 0.000000705 5 7 -0.000000018 -0.000000920 0.000003382 6 7 -0.000000132 -0.000000614 -0.000001689 7 7 -0.000000279 0.000000672 0.000004641 8 7 0.000000004 -0.000001164 0.000006312 9 7 -0.000000484 0.000002419 -0.000000853 10 6 -0.000000026 -0.000000075 0.000000263 11 6 0.000000170 -0.000000469 -0.000001932 12 6 0.000000199 -0.000001635 0.000001612 13 6 -0.000000071 0.000000507 0.000000514 14 6 -0.000000238 0.000001354 -0.000003020 15 6 0.000000280 -0.000000843 -0.000002109 16 6 0.000000385 -0.000000712 -0.000000271 17 6 -0.000000465 0.000002326 0.000000703 18 6 0.000000604 -0.000001352 -0.000001752 19 6 -0.000000222 -0.000000505 -0.000000214 20 6 -0.000000496 0.000002730 0.000000688 21 6 0.000000424 -0.000001967 0.000004657 22 6 0.000000565 -0.000003068 -0.000002453 23 6 -0.000000103 0.000001280 0.000000742 24 6 0.000000071 -0.000000621 -0.000001725 25 6 -0.000000065 0.000000306 0.000005706 26 6 0.000000322 -0.000001511 -0.000002138 27 6 -0.000000162 0.000001182 -0.000001020 28 6 0.000000233 -0.000000713 -0.000002162 29 6 -0.000000271 0.000002074 -0.000000839 30 6 -0.000000185 0.000000945 -0.000001123 31 6 -0.000000388 0.000001933 -0.000000978 32 1 0.000000339 -0.000001562 -0.000002228 33 1 0.000000235 -0.000001595 0.000001627 34 1 0.000000495 -0.000002721 0.000001238 35 1 -0.000000395 0.000002274 -0.000002782 36 1 -0.000000305 0.000001763 -0.000003136 37 1 -0.000000007 0.000000754 -0.000004617 38 1 -0.000000391 0.000001823 0.000001999 39 1 -0.000000730 0.000003361 0.000000913 40 1 0.000000367 -0.000001554 -0.000000247 41 1 -0.000000781 0.000004078 0.000001088 42 1 0.000000565 -0.000003316 0.000004254 43 1 0.000000891 -0.000004341 -0.000002570 44 1 -0.000000499 0.000001486 0.000007081 45 1 0.000000655 -0.000003043 -0.000002561 46 1 -0.000000393 0.000002040 -0.000000825 47 1 0.000000332 -0.000001626 -0.000002179 48 1 -0.000000668 0.000003443 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007081 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000066 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.73D-11 DEPred=-1.36D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.14166663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 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2.09878 A77 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 0.00000 0.00000 0.00001 0.00001 0.00662 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D4 3.13182 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81662 -0.00000 0.00000 -0.00001 -0.00001 -2.81663 D6 -0.73524 -0.00000 0.00000 -0.00001 -0.00001 -0.73525 D7 1.38509 0.00000 0.00000 -0.00001 -0.00001 1.38508 D8 3.11692 -0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.624880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737028 2.564746 2 9 0 -3.544783 -1.107374 1.738452 3 9 0 -7.011332 -1.099659 -1.401444 4 8 0 -0.866043 0.263504 -1.274679 5 7 0 -2.120283 2.042335 0.700341 6 7 0 1.542529 -1.025590 0.240072 7 7 0 -1.828677 2.733635 -0.426316 8 7 0 -3.467615 3.764083 0.718062 9 7 0 8.636049 0.981097 -1.648139 10 6 0 -1.556171 -0.220548 -0.145393 11 6 0 -0.890699 -1.571294 0.260472 12 6 0 -1.423976 0.804112 1.004498 13 6 0 -3.034904 -0.459610 -0.480263 14 6 0 -0.808293 -2.532544 -0.929243 15 6 0 0.475834 -1.395592 0.874114 16 6 0 -3.959174 -0.888803 0.467909 17 6 0 -3.520962 -0.258241 -1.770974 18 6 0 2.648816 -0.981785 1.064801 19 6 0 -5.295034 -1.111741 0.193870 20 6 0 -4.854963 -0.468489 -2.098812 21 6 0 -3.099395 2.671309 1.364278 22 6 0 2.405623 -1.334631 2.361000 23 6 0 -5.718568 -0.891603 -1.105092 24 6 0 3.945444 -0.568348 0.497397 25 6 0 -2.664459 3.753314 -0.371645 26 6 0 5.125029 -0.624085 1.248519 27 6 0 4.006338 -0.107657 -0.821911 28 6 0 6.332211 -0.226224 0.702657 29 6 0 5.208925 0.291835 -1.378937 30 6 0 6.379059 0.234962 -0.616908 31 6 0 7.627774 0.647596 -1.187564 32 1 0 -1.534381 -2.011837 1.025338 33 1 0 -0.367376 1.031254 1.152881 34 1 0 -1.840888 0.414385 1.931304 35 1 0 -0.152131 -2.126593 -1.698673 36 1 0 -1.796693 -2.698733 -1.361660 37 1 0 -0.410305 -3.496094 -0.604027 38 1 0 -1.061914 1.216712 -1.353996 39 1 0 -2.822818 0.065055 -2.532460 40 1 0 -5.975417 -1.444196 0.967220 41 1 0 -5.224014 -0.310148 -3.104712 42 1 0 -3.501649 2.306755 2.298592 43 1 0 3.091892 -1.375223 3.193048 44 1 0 -2.689609 4.510794 -1.142063 45 1 0 5.107746 -0.987330 2.269370 46 1 0 3.094600 -0.066034 -1.404033 47 1 0 7.240191 -0.273843 1.292373 48 1 0 5.246053 0.648957 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621140 4.258392 6.295939 0.000000 5 N 5.098839 3.609368 6.181585 2.939058 0.000000 6 N 2.557018 5.304015 8.710258 3.123693 4.800021 7 N 5.965140 4.731235 6.519580 2.783511 1.353619 8 N 7.173619 4.977775 6.380142 4.795128 2.186329 9 N 9.344851 12.814186 15.787049 9.536465 11.060753 10 C 3.868207 2.879220 5.666505 1.409208 2.480752 11 C 2.833561 3.073077 6.359760 2.392442 3.842353 12 C 3.690254 2.947930 6.374280 2.407943 1.452773 13 C 5.022891 2.366911 4.131612 2.420320 2.913775 14 C 3.907570 4.078735 6.383872 2.817897 5.030545 15 C 1.746421 4.122561 7.830926 3.028291 4.311538 16 C 5.224232 1.354168 3.585332 3.732543 3.468013 17 C 6.263103 3.610770 3.609324 2.750840 3.655400 18 C 2.534896 6.231391 9.970693 4.402062 5.658837 19 C 6.523386 2.334337 2.343256 4.864555 4.503750 20 C 7.400923 4.104794 2.352578 4.138416 4.649513 21 C 5.974317 3.823195 6.096939 4.213013 1.339807 22 C 1.715954 5.987198 10.143482 5.145483 5.886044 23 C 7.484980 3.585755 1.342517 4.990994 4.981490 24 C 3.981276 7.611456 11.132782 5.194482 6.606807 25 C 7.101044 5.371570 6.595994 4.028467 2.091107 26 C 4.702330 8.697082 12.431401 6.561043 7.739822 27 C 4.972724 8.035814 11.077409 4.907429 6.668973 28 C 6.075434 9.970171 13.536627 7.480946 8.751630 29 C 6.288948 9.396984 12.299246 6.075929 7.816965 30 C 6.760021 10.287479 13.479588 7.274956 8.788661 31 C 8.189623 11.681930 14.744560 8.502943 10.026669 32 H 2.768344 2.316959 6.059565 3.303624 4.109163 33 H 3.302317 3.874602 7.430176 2.594448 2.073586 34 H 3.426743 2.292639 6.335063 3.354312 2.059989 35 H 4.375198 4.935861 6.942015 2.530219 5.197005 36 H 4.777785 3.898581 5.454455 3.106207 5.180182 37 H 3.805491 4.584555 7.067697 3.846043 5.941347 38 H 5.231078 4.596655 6.384622 0.976351 2.453996 39 H 6.480285 4.487372 4.492149 2.334601 3.854114 40 H 6.918755 2.572203 2.608140 5.835071 5.204727 41 H 8.358689 5.187642 2.592095 4.761303 5.444792 42 H 5.873636 3.460042 6.132846 4.887694 2.128966 43 H 2.451548 6.799488 11.102271 6.189609 6.712678 44 H 8.037829 6.371224 7.086730 4.624117 3.132392 45 H 4.431611 8.669633 12.663314 7.057693 7.992817 46 H 4.903115 7.418962 10.158654 3.976433 6.005715 47 H 6.773649 10.826330 14.527372 8.519949 9.660934 48 H 7.111388 9.874383 12.421813 6.227056 8.113346 6 7 8 9 10 6 N 0.000000 7 N 5.093219 0.000000 8 N 6.947733 2.248898 0.000000 9 N 7.609872 10.680578 12.642888 0.000000 10 C 3.224689 2.979997 4.502940 10.372249 0.000000 11 C 2.493755 4.459136 5.942738 10.045717 1.559517 12 C 3.568236 2.435995 3.608315 10.405378 1.545851 13 C 4.668202 3.413899 4.411667 11.817390 1.534907 14 C 3.027305 5.387649 7.030869 10.102380 2.553246 15 C 1.294893 4.904325 6.495952 8.865637 2.559134 16 C 5.508117 4.296593 4.685462 12.907897 2.568487 17 C 5.502007 3.690969 4.730458 12.220637 2.550360 18 C 1.380568 6.006307 7.749466 6.860023 4.441392 19 C 6.838262 5.214133 5.233345 14.207324 3.858552 20 C 6.834372 4.712669 5.270122 13.576148 3.841790 21 C 6.039732 2.196550 1.321868 12.233238 3.608807 22 C 2.310578 6.499940 7.949281 7.762345 4.818610 23 C 7.385861 5.360442 5.483256 14.486439 4.323989 24 C 2.459530 6.715417 8.589069 5.385711 5.549947 25 C 6.396160 1.319570 1.353749 11.705388 4.131716 26 C 3.743324 7.901480 9.662864 4.826437 6.836978 27 C 2.835624 6.502065 8.556978 4.827242 5.604634 28 C 4.877912 8.754168 10.581086 3.505928 7.933838 29 C 4.218917 7.509842 9.577906 3.506099 6.895701 30 C 5.071038 8.581762 10.544849 2.591169 7.962267 31 C 6.470540 9.713677 11.681248 1.157571 9.283568 32 H 3.325162 4.971259 6.098612 10.933562 2.140047 33 H 2.951536 2.743605 4.155588 9.429204 2.160037 34 H 4.047382 3.307181 3.916462 11.086018 2.190177 35 H 2.800503 5.296369 7.178657 9.321609 2.831433 36 H 4.063909 5.512397 6.991797 11.066405 2.771020 37 H 3.260285 6.391627 7.987819 10.147508 3.500365 38 H 3.788416 1.936381 4.070617 9.705283 1.941836 39 H 5.285139 3.541960 4.966333 11.529388 2.717361 40 H 7.564621 6.049105 5.785959 15.040515 4.718576 41 H 7.581923 5.288358 5.856441 13.996081 4.713669 42 H 6.386373 3.225861 2.150125 12.831904 4.018110 43 H 3.353033 7.361692 8.692822 7.728325 5.838060 44 H 7.104424 2.100427 2.150101 11.873728 4.966250 45 H 4.102473 8.320233 9.925689 5.627656 7.129293 46 H 2.456166 5.747412 7.888964 5.644797 4.820551 47 H 5.842586 9.707893 11.458263 3.488539 8.913248 48 H 4.847533 7.635405 9.765463 3.488564 7.219190 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531735 3.905342 3.075132 0.000000 15 C 1.508258 2.909463 3.877587 2.488723 0.000000 16 C 3.150295 3.095338 1.391945 3.818634 4.482313 17 C 3.573396 3.637195 1.393821 3.638618 4.925895 18 C 3.677314 4.447550 5.913084 4.281667 2.220236 19 C 4.428746 4.394622 2.447023 4.838482 5.817751 20 C 4.743183 4.798095 2.435651 4.690815 6.173751 21 C 4.908809 2.534344 3.634439 6.131026 5.437114 22 C 3.915862 4.591312 6.199820 4.752889 2.436931 23 C 5.063107 5.076351 2.789100 5.180194 6.522413 24 C 4.944726 5.565202 7.049319 5.337732 3.586703 25 C 5.647765 3.482866 4.230574 6.577863 6.158294 26 C 6.169476 6.707366 8.342676 6.602210 4.727623 27 C 5.224439 5.801327 7.058306 5.391871 4.123073 28 C 7.360379 7.830143 9.444396 7.679128 5.974443 29 C 6.585160 7.066723 8.326644 6.662301 5.506887 30 C 7.541999 7.990009 9.440541 7.708092 6.303167 31 C 8.921024 9.314709 10.743317 9.019270 7.718508 32 H 1.092440 2.818190 2.632074 2.149122 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584240 34 H 2.763595 1.088427 2.829345 4.234781 3.124239 35 H 2.166123 4.184944 3.545947 1.089664 2.747351 36 H 2.173305 4.243530 2.706234 1.091575 3.444016 37 H 2.164023 4.701772 4.015480 1.092057 2.717031 38 H 3.226267 2.421532 2.732426 3.781753 3.762083 39 H 3.769773 3.874666 2.128795 3.657340 4.961788 40 H 5.135173 5.076603 3.422168 5.610726 6.452106 41 H 5.629615 5.706792 3.420859 5.400954 7.035448 42 H 5.100025 2.872166 3.948754 6.410296 5.617551 43 H 4.949695 5.471043 7.202026 5.791728 3.495944 44 H 6.495766 4.466435 5.026144 7.293371 6.997885 45 H 6.352797 6.890033 8.610558 6.900603 4.854690 46 H 4.573729 5.193814 6.211205 4.641301 3.716936 47 H 8.298168 8.735711 10.428534 8.649590 6.869482 48 H 7.048107 7.490981 8.572903 6.996060 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828711 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159572 2.421534 0.000000 21 C 3.770556 4.311587 6.817383 4.527931 4.993330 22 C 6.655313 7.304535 1.365201 8.002890 8.564825 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911166 7.809539 1.474491 9.261417 9.175916 25 C 4.891869 4.334085 7.260539 5.559541 5.060142 26 C 9.121522 9.165388 2.508652 10.484647 10.527539 27 C 8.106985 7.588389 2.483274 9.410394 8.960097 28 C 10.315363 10.158981 3.777489 11.672011 11.535154 29 C 9.426494 8.755981 3.761400 10.713399 10.118209 30 C 10.455560 9.979256 4.268880 11.779449 11.353155 31 C 11.805018 11.200679 5.702460 13.114976 12.565617 32 H 2.729753 3.852398 4.308329 3.955253 4.813367 33 H 4.129990 4.489636 3.627326 5.458384 5.741183 34 H 2.885646 4.120914 4.780958 4.156785 5.109398 35 H 4.551898 3.852920 4.097887 5.573249 5.002604 36 H 3.361472 3.016065 5.347726 4.144468 3.856215 37 H 4.532272 4.639143 4.297087 5.493848 5.581734 38 H 4.018289 2.897633 4.945046 5.073154 4.216856 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833834 2.163779 8.934058 3.395327 1.083100 42 H 3.711108 4.810504 7.082722 4.396840 5.373137 43 H 7.574992 8.343800 2.209195 8.910949 9.590539 44 H 5.775764 4.881636 7.971039 6.339232 5.513383 45 H 9.244674 9.555655 2.738129 10.608535 10.890628 46 H 7.344170 6.628518 2.670668 8.604229 7.990008 47 H 11.246497 11.188689 4.651204 12.611132 12.563072 48 H 9.763961 8.836359 4.628264 10.997772 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064800 8.843786 0.000000 24 C 7.802347 2.535992 9.801305 0.000000 25 C 2.091251 7.685068 5.607208 7.944987 0.000000 26 C 8.860823 3.022857 11.099308 1.399540 9.080896 27 C 7.936846 3.768113 9.760561 1.398756 7.720710 28 C 9.888814 4.404176 12.203768 2.419884 9.896005 29 C 9.067267 4.948841 10.994800 2.420110 8.659484 30 C 9.985088 5.207663 12.159772 2.794542 9.706914 31 C 11.210685 6.617582 13.435057 4.228140 10.781524 32 H 4.949344 4.215001 4.827119 5.691297 6.038676 33 H 3.193494 3.840115 6.118095 4.646375 3.874323 34 H 2.645575 4.612651 5.095263 6.041812 4.138875 35 H 6.409985 4.863153 5.732605 4.903160 6.530399 36 H 6.161585 5.777407 4.325812 6.400529 6.584987 37 H 7.010157 4.625231 5.933978 5.362591 7.595336 38 H 3.695429 5.686331 5.117750 5.629185 3.157137 39 H 4.696128 7.296689 3.367186 7.442487 4.277552 40 H 5.036520 8.496850 2.160049 9.970523 6.306276 41 H 5.777107 9.441131 2.140363 9.854990 5.525641 42 H 1.080579 6.939701 5.170038 8.183502 3.150172 43 H 7.619111 1.079313 9.814891 2.940431 8.493792 44 H 3.135821 8.508927 6.193695 8.515248 1.080719 45 H 9.031168 2.725891 11.340424 2.160180 9.479232 46 H 7.315885 4.032308 8.856797 2.142824 6.987131 47 H 10.751100 5.063624 13.193138 3.402070 10.820769 48 H 9.376469 5.889392 11.147965 3.402579 8.736928 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806130 6.143110 8.073154 7.520613 8.388541 33 H 5.737230 4.932169 6.831429 6.168629 7.020015 34 H 7.075919 6.484040 8.289723 7.789261 8.607736 35 H 6.228314 4.705070 7.171087 5.889987 7.028770 36 H 7.682931 6.378101 8.743785 7.617249 8.718035 37 H 6.505405 5.570971 7.606642 6.820897 7.747026 38 H 6.959876 5.265382 7.809287 6.338726 7.541566 39 H 8.828306 7.042243 9.714185 8.117324 9.400678 40 H 11.134254 10.228527 12.370576 11.558883 12.568298 41 H 11.231735 9.510604 12.167557 10.591832 11.879294 42 H 9.171262 8.481556 10.279484 9.667379 10.508133 43 H 2.911881 4.308460 4.245223 5.306973 5.283363 44 H 9.651448 8.140535 10.355461 8.957822 10.039884 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339502 3.261683 0.000000 34 H 9.971824 2.607925 1.776995 0.000000 35 H 8.275522 3.056799 4.260246 4.741857 0.000000 36 H 10.002439 2.497678 4.720029 4.531784 1.773557 37 H 9.062085 2.474146 4.856486 4.875071 1.772128 38 H 8.709894 4.038314 2.607913 3.470407 3.481982 39 H 10.552865 4.316420 4.532602 4.583820 3.554025 40 H 13.930739 4.477543 6.132899 4.634448 6.440754 41 H 13.029243 5.793657 6.596469 6.109987 5.567802 42 H 11.780073 4.913406 3.572565 2.544424 6.844850 43 H 6.622370 5.148460 4.681874 5.396945 5.917532 44 H 11.017022 6.969713 4.771450 5.191000 7.127659 45 H 4.579729 6.834843 5.941228 7.096662 6.686523 46 H 4.594104 5.578123 4.441523 5.976146 3.856680 47 H 2.673828 8.949025 7.719962 9.129507 8.186909 48 H 2.673285 8.049717 6.655148 8.309857 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983801 4.816388 0.000000 39 H 3.172102 4.713901 2.411613 0.000000 40 H 4.945633 6.135925 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766486 2.496797 4.293170 42 H 6.431114 7.187118 4.525693 5.368900 4.686333 43 H 6.811410 5.584018 6.681903 8.357011 9.336763 44 H 7.267930 8.342361 3.680392 4.659994 7.120921 45 H 7.986523 6.708144 7.486740 9.330537 11.168743 46 H 5.554965 4.968871 4.350235 6.025477 9.475620 47 H 9.725701 8.515241 8.840247 10.770718 13.271313 48 H 7.866940 7.239272 6.419521 8.091029 11.901746 41 42 43 44 45 41 H 0.000000 42 H 6.245832 0.000000 43 H 10.485727 7.604721 0.000000 44 H 5.789360 4.165970 9.320093 0.000000 45 H 11.665531 9.218108 2.251068 10.132423 0.000000 46 H 8.494189 7.927803 4.779868 7.380587 4.288990 47 H 13.217114 11.093200 4.694038 11.288054 2.451716 48 H 10.537389 10.067884 6.327535 8.914872 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7707263520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2583 206. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000571 -0.000003369 -0.000002531 2 9 0.000000433 -0.000002491 -0.000000735 3 9 -0.000000182 0.000001737 0.000000591 4 8 -0.000000344 0.000001702 0.000000709 5 7 0.000000497 -0.000001291 0.000003536 6 7 0.000000221 0.000000264 -0.000001586 7 7 -0.000000164 0.000000159 0.000004111 8 7 0.000000103 -0.000001013 0.000006086 9 7 -0.000000353 0.000002710 -0.000000844 10 6 -0.000000102 0.000000465 0.000000217 11 6 0.000000083 -0.000000379 -0.000001574 12 6 0.000000256 -0.000001146 0.000001635 13 6 -0.000000207 0.000000536 -0.000000016 14 6 -0.000000054 0.000001038 -0.000003353 15 6 0.000000554 -0.000001828 -0.000001850 16 6 -0.000000063 -0.000000942 0.000000467 17 6 -0.000000477 0.000002240 0.000000657 18 6 -0.000000164 -0.000001543 -0.000002278 19 6 0.000000544 -0.000000404 0.000000349 20 6 -0.000000553 0.000002696 0.000000862 21 6 0.000000084 -0.000002108 0.000004537 22 6 0.000000862 -0.000003451 -0.000002223 23 6 -0.000000568 0.000001353 -0.000000108 24 6 0.000000291 -0.000000542 -0.000001668 25 6 -0.000000382 0.000000516 0.000006426 26 6 0.000000487 -0.000001699 -0.000002010 27 6 -0.000000278 0.000001341 -0.000001339 28 6 0.000000122 -0.000000851 -0.000001518 29 6 -0.000000452 0.000001945 -0.000000866 30 6 -0.000000007 0.000001210 -0.000001537 31 6 -0.000000565 0.000001611 -0.000000946 32 1 0.000000323 -0.000001378 -0.000002240 33 1 0.000000331 -0.000001716 0.000001629 34 1 0.000000515 -0.000002772 0.000001094 35 1 -0.000000364 0.000002343 -0.000002743 36 1 -0.000000237 0.000001832 -0.000003080 37 1 -0.000000113 0.000000844 -0.000004532 38 1 -0.000000417 0.000001741 0.000002187 39 1 -0.000000599 0.000003357 0.000001035 40 1 0.000000210 -0.000001539 -0.000000284 41 1 -0.000000869 0.000004076 0.000001085 42 1 0.000000490 -0.000003300 0.000004260 43 1 0.000000935 -0.000004329 -0.000002623 44 1 -0.000000383 0.000001426 0.000007004 45 1 0.000000606 -0.000002883 -0.000002651 46 1 -0.000000319 0.000001889 -0.000000755 47 1 0.000000364 -0.000001467 -0.000002163 48 1 -0.000000666 0.000003412 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007004 RMS 0.000001928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000126 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 2.27D-11 DEPred=-2.62D-11 R=-8.66D-01 Trust test=-8.66D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.55187061D-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: 0.28554 0.71446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.731042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737085 2.564731 2 9 0 -3.544774 -1.107360 1.738461 3 9 0 -7.011347 -1.099615 -1.401407 4 8 0 -0.866044 0.263480 -1.274695 5 7 0 -2.120253 2.042328 0.700328 6 7 0 1.542523 -1.025601 0.240069 7 7 0 -1.828644 2.733624 -0.426331 8 7 0 -3.467581 3.764079 0.718042 9 7 0 8.636026 0.981175 -1.648110 10 6 0 -1.556167 -0.220562 -0.145402 11 6 0 -0.890705 -1.571312 0.260463 12 6 0 -1.423954 0.804101 1.004484 13 6 0 -3.034905 -0.459611 -0.480260 14 6 0 -0.808304 -2.532563 -0.929252 15 6 0 0.475830 -1.395620 0.874106 16 6 0 -3.959172 -0.888789 0.467921 17 6 0 -3.520970 -0.258241 -1.770968 18 6 0 2.648810 -0.981808 1.064797 19 6 0 -5.295037 -1.111713 0.193893 20 6 0 -4.854976 -0.468475 -2.098795 21 6 0 -3.099366 2.671305 1.364260 22 6 0 2.405621 -1.334681 2.360989 23 6 0 -5.718578 -0.891575 -1.105067 24 6 0 3.945436 -0.568352 0.497399 25 6 0 -2.664422 3.753306 -0.371663 26 6 0 5.125016 -0.624058 1.248531 27 6 0 4.006331 -0.107672 -0.821912 28 6 0 6.332194 -0.226178 0.702675 29 6 0 5.208915 0.291839 -1.378933 30 6 0 6.379044 0.234997 -0.616893 31 6 0 7.627754 0.647653 -1.187542 32 1 0 -1.534390 -2.011850 1.025330 33 1 0 -0.367350 1.031234 1.152859 34 1 0 -1.840862 0.414379 1.931294 35 1 0 -0.152132 -2.126620 -1.698678 36 1 0 -1.796704 -2.698738 -1.361675 37 1 0 -0.410331 -3.496119 -0.604034 38 1 0 -1.061902 1.216691 -1.354010 39 1 0 -2.822828 0.065045 -2.532460 40 1 0 -5.975419 -1.444156 0.967249 41 1 0 -5.224034 -0.310133 -3.104693 42 1 0 -3.501623 2.306754 2.298574 43 1 0 3.091892 -1.375288 3.193035 44 1 0 -2.689568 4.510785 -1.142083 45 1 0 5.107731 -0.987292 2.269387 46 1 0 3.094596 -0.066072 -1.404042 47 1 0 7.240170 -0.273771 1.292400 48 1 0 5.246043 0.648952 -2.401589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098858 3.609365 6.181578 2.939057 0.000000 6 N 2.557018 5.304003 8.710259 3.123688 4.799994 7 N 5.965159 4.731235 6.519580 2.783511 1.353620 8 N 7.173641 4.977764 6.380115 4.795121 2.186329 9 N 9.344852 12.814161 15.787047 9.536448 11.060684 10 C 3.868217 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359762 2.392442 3.842351 12 C 3.690271 2.947929 6.374278 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913773 14 C 3.907561 4.078745 6.383887 2.817893 5.030543 15 C 1.746420 4.122555 7.830926 3.028297 4.311535 16 C 5.224231 1.354168 3.585332 3.732543 3.468009 17 C 6.263107 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231378 9.970691 4.402063 5.658816 19 C 6.523383 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352579 4.138416 4.649509 21 C 5.974338 3.823182 6.096913 4.213008 1.339807 22 C 1.715954 5.987188 10.143480 5.145494 5.886044 23 C 7.484978 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611439 11.132780 5.194477 6.606770 25 C 7.101065 5.371565 6.595982 4.028463 2.091107 26 C 4.702330 8.697061 12.431397 6.561035 7.739771 27 C 4.972724 8.035800 11.077410 4.907423 6.668938 28 C 6.075434 9.970147 13.536623 7.480935 8.751570 29 C 6.288948 9.396966 12.299246 6.075919 7.816920 30 C 6.760021 10.287457 13.479585 7.274943 8.788604 31 C 8.189623 11.681907 14.744557 8.502928 10.026605 32 H 2.768342 2.316960 6.059562 3.303623 4.109163 33 H 3.302342 3.874601 7.430174 2.594448 2.073587 34 H 3.426754 2.292638 6.335061 3.354312 2.059989 35 H 4.375185 4.935872 6.942042 2.530219 5.197004 36 H 4.777779 3.898599 5.454474 3.106192 5.180178 37 H 3.805477 4.584559 7.067705 3.846043 5.941345 38 H 5.231093 4.596655 6.384624 0.976351 2.453994 39 H 6.480291 4.487371 4.492150 2.334599 3.854111 40 H 6.918751 2.572204 2.608139 5.835071 5.204721 41 H 8.358692 5.187642 2.592095 4.761303 5.444788 42 H 5.873656 3.460023 6.132811 4.887688 2.128966 43 H 2.451548 6.799478 11.102267 6.189622 6.712685 44 H 8.037849 6.371221 7.086721 4.624113 3.132391 45 H 4.431611 8.669610 12.663309 7.057686 7.992765 46 H 4.903115 7.418952 10.158657 3.976431 6.005695 47 H 6.773650 10.826304 14.527366 8.519936 9.660869 48 H 7.111389 9.874367 12.421815 6.227045 8.113304 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947707 2.248898 0.000000 9 N 7.609872 10.680502 12.642806 0.000000 10 C 3.224678 2.979997 4.502933 10.372227 0.000000 11 C 2.493755 4.459136 5.942733 10.045718 1.559517 12 C 3.568210 2.435994 3.608314 10.405325 1.545851 13 C 4.668197 3.413901 4.411654 11.817375 1.534908 14 C 3.027315 5.387648 7.030863 10.102400 2.553246 15 C 1.294894 4.904324 6.495948 8.865637 2.559134 16 C 5.508110 4.296594 4.685446 12.907880 2.568488 17 C 5.502006 3.690972 4.730442 12.220630 2.550360 18 C 1.380567 6.006288 7.749447 6.860023 4.441386 19 C 6.838258 5.214133 5.233324 14.207311 3.858552 20 C 6.834374 4.712671 5.270100 13.576146 3.841790 21 C 6.039706 2.196551 1.321868 12.233166 3.608801 22 C 2.310578 6.499943 7.949285 7.762346 4.818612 23 C 7.385861 5.360442 5.483231 14.486433 4.323990 24 C 2.459530 6.715379 8.589032 5.385711 5.549935 25 C 6.396135 1.319570 1.353749 11.705304 4.131713 26 C 3.743326 7.901429 9.662810 4.826437 6.836963 27 C 2.835622 6.502029 8.556943 4.827242 5.604622 28 C 4.877913 8.754105 10.581020 3.505928 7.933820 29 C 4.218915 7.509793 9.577857 3.506099 6.895685 30 C 5.071038 8.581700 10.544785 2.591169 7.962248 31 C 6.470540 9.713608 11.681174 1.157571 9.283547 32 H 3.325163 4.971260 6.098608 10.933564 2.140047 33 H 2.951503 2.743602 4.155591 9.429142 2.160037 34 H 4.047355 3.307180 3.916463 11.085963 2.190176 35 H 2.800507 5.296369 7.178654 9.321624 2.831437 36 H 4.063915 5.512391 6.991785 11.066420 2.771017 37 H 3.260308 6.391626 7.987812 10.147553 3.500365 38 H 3.788402 1.936380 4.070612 9.705244 1.941836 39 H 5.285140 3.541962 4.966319 11.529384 2.717360 40 H 7.564617 6.049104 5.785937 15.040500 4.718577 41 H 7.581927 5.288361 5.856418 13.996084 4.713669 42 H 6.386348 3.225862 2.150125 12.831836 4.018103 43 H 3.353033 7.361701 8.692835 7.728326 5.838065 44 H 7.104400 2.100426 2.150102 11.873638 4.966247 45 H 4.102476 8.320180 9.925632 5.627655 7.129279 46 H 2.456161 5.747392 7.888946 5.644797 4.820543 47 H 5.842588 9.707824 11.458188 3.488538 8.913229 48 H 4.847531 7.635359 9.765417 3.488565 7.219176 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818645 4.482311 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447529 5.913079 4.281671 2.220235 19 C 4.428748 4.394620 2.447022 4.838496 5.817749 20 C 4.743184 4.798094 2.435651 4.690826 6.173754 21 C 4.908804 2.534344 3.634425 6.131020 5.437110 22 C 3.915861 4.591311 6.199820 4.752886 2.436930 23 C 5.063110 5.076350 2.789100 5.180207 6.522414 24 C 4.944727 5.565169 7.049312 5.337743 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158292 26 C 6.169479 6.707324 8.342666 6.602228 4.727624 27 C 5.224437 5.801297 7.058299 5.391877 4.123072 28 C 7.360381 7.830095 9.444383 7.679148 5.974444 29 C 6.585158 7.066685 8.326635 6.662311 5.506886 30 C 7.541999 7.989963 9.440528 7.708108 6.303167 31 C 8.921024 9.314659 10.743304 9.019289 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829345 4.234781 3.124230 35 H 2.166123 4.184942 3.545961 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732428 3.781750 3.762086 39 H 3.769772 3.874665 2.128794 3.657342 4.961791 40 H 5.135176 5.076602 3.422168 5.610741 6.452104 41 H 5.629617 5.706791 3.420859 5.400964 7.035451 42 H 5.100019 2.872167 3.948736 6.410290 5.617546 43 H 4.949695 5.471046 7.202027 5.791724 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997884 45 H 6.352802 6.889991 8.610547 6.900625 4.854693 46 H 4.573724 5.193794 6.211202 4.641297 3.716933 47 H 8.298171 8.735659 10.428520 8.649614 6.869484 48 H 7.048104 7.490946 8.572895 6.996066 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828712 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770539 4.311571 6.817364 4.527908 4.993309 22 C 6.655308 7.304539 1.365202 8.002884 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911155 7.809538 1.474491 9.261409 9.175917 25 C 4.891863 4.334079 7.260520 5.559532 5.060133 26 C 9.121508 9.165385 2.508653 10.484635 10.527537 27 C 8.106976 7.588389 2.483274 9.410388 8.960099 28 C 10.315347 10.158976 3.777490 11.671998 11.535152 29 C 9.426483 8.755979 3.761400 10.713391 10.118210 30 C 10.455545 9.979251 4.268880 11.779438 11.353154 31 C 11.805002 11.200673 5.702461 13.114963 12.565615 32 H 2.729751 3.852393 4.308330 3.955250 4.813362 33 H 4.129990 4.489636 3.627302 5.458382 5.741182 34 H 2.885645 4.120914 4.780933 4.156783 5.109397 35 H 4.551915 3.852939 4.097885 5.573269 5.002627 36 H 3.361489 3.016064 5.347729 4.144488 3.856222 37 H 4.532276 4.639145 4.297103 5.493854 5.581739 38 H 4.018290 2.897636 4.945039 5.073155 4.216859 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711083 4.810483 7.082703 4.396809 5.373111 43 H 7.574987 8.343804 2.209195 8.910943 9.590542 44 H 5.775760 4.881632 7.971021 6.339226 5.513376 45 H 9.244659 9.555651 2.738131 10.608522 10.890625 46 H 7.344165 6.628521 2.670667 8.604226 7.990013 47 H 11.246479 11.188682 4.651205 12.611118 12.563068 48 H 9.763951 8.836357 4.628265 10.997766 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064776 8.843784 0.000000 24 C 7.802311 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607198 7.944949 0.000000 26 C 8.860772 3.022856 11.099303 1.399540 9.080842 27 C 7.936813 3.768115 9.760561 1.398756 7.720675 28 C 9.888753 4.404175 12.203762 2.419884 9.895938 29 C 9.067221 4.948843 10.994798 2.420110 8.659433 30 C 9.985030 5.207664 12.159767 2.794542 9.706848 31 C 11.210619 6.617582 13.435052 4.228140 10.781448 32 H 4.949340 4.215001 4.827115 5.691299 6.038674 33 H 3.193499 3.840118 6.118093 4.646335 3.874323 34 H 2.645576 4.612643 5.095261 6.041776 4.138876 35 H 6.409981 4.863144 5.732629 4.903164 6.530398 36 H 6.161576 5.777405 4.325828 6.400536 6.584978 37 H 7.010150 4.625231 5.933985 5.362618 7.595333 38 H 3.695424 5.686338 5.117752 5.629167 3.157134 39 H 4.696114 7.296695 3.367186 7.442488 4.277547 40 H 5.036499 8.496842 2.160048 9.970514 6.306266 41 H 5.777087 9.441135 2.140363 9.854995 5.525632 42 H 1.080579 6.939703 5.170007 8.183468 3.150172 43 H 7.619121 1.079313 9.814889 2.940431 8.493803 44 H 3.135821 8.508933 6.193687 8.515210 1.080719 45 H 9.031115 2.725889 11.340418 2.160181 9.479176 46 H 7.315867 4.032309 8.856799 2.142823 6.987113 47 H 10.751030 5.063623 13.193131 3.402070 10.820693 48 H 9.376428 5.889393 11.147965 3.402579 8.736880 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143109 8.073158 7.520613 8.388542 33 H 5.737180 4.932131 6.831372 6.168582 7.019961 34 H 7.075873 6.484008 8.289673 7.789222 8.607688 35 H 6.228324 4.705070 7.171099 5.889992 7.028780 36 H 7.682947 6.378102 8.743802 7.617253 8.718047 37 H 6.505443 5.570992 7.606685 6.820925 7.747064 38 H 6.959851 5.265363 7.809256 6.338700 7.541534 39 H 8.828305 7.042245 9.714182 8.117324 9.400676 40 H 11.134242 10.228520 12.370562 11.558874 12.568286 41 H 11.231738 9.510611 12.167560 10.591838 11.879298 42 H 9.171214 8.481525 10.279426 9.667338 10.508078 43 H 2.911878 4.308463 4.245221 5.306975 5.283364 44 H 9.651392 8.140498 10.355392 8.957769 10.039815 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261688 0.000000 34 H 9.971773 2.607928 1.776995 0.000000 35 H 8.275535 3.056800 4.260238 4.741855 0.000000 36 H 10.002453 2.497682 4.720024 4.531787 1.773557 37 H 9.062127 2.474143 4.856485 4.875070 1.772128 38 H 8.709859 4.038314 2.607909 3.470405 3.481982 39 H 10.552862 4.316414 4.532600 4.583818 3.554040 40 H 13.930725 4.477543 6.132898 4.634447 6.440776 41 H 13.029247 5.793652 6.596468 6.109987 5.567827 42 H 11.780011 4.913400 3.572574 2.544426 6.844846 43 H 6.622370 5.148460 4.681882 5.396940 5.917520 44 H 11.016941 6.969711 4.771449 5.191000 7.127658 45 H 4.579729 6.834849 5.941178 7.096615 6.686536 46 H 4.594104 5.578119 4.441497 5.976124 3.856671 47 H 2.673828 8.949031 7.719901 9.129452 8.186925 48 H 2.673286 8.049715 6.655106 8.309822 6.110498 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816387 0.000000 39 H 3.172092 4.713900 2.411616 0.000000 40 H 4.945657 6.135934 6.050702 4.946158 0.000000 41 H 4.526604 6.290909 4.766490 2.496798 4.293169 42 H 6.431106 7.187110 4.525688 5.368883 4.686301 43 H 6.811407 5.584014 6.681914 8.357018 9.336755 44 H 7.267919 8.342357 3.680389 4.659990 7.120914 45 H 7.986543 6.708187 7.486716 9.330536 11.168729 46 H 5.554956 4.968878 4.350226 6.025481 9.475617 47 H 9.725722 8.515290 8.840213 10.770714 13.271297 48 H 7.866940 7.239295 6.419496 8.091029 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485731 7.604731 0.000000 44 H 5.789353 4.165970 9.320106 0.000000 45 H 11.665533 9.218057 2.251061 10.132366 0.000000 46 H 8.494198 7.927785 4.779871 7.380569 4.288990 47 H 13.217115 11.093134 4.694035 11.287975 2.451716 48 H 10.537396 10.067846 6.327538 8.914821 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721626536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3498 3071. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2819 2595. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000754 -0.000003485 -0.000002427 2 9 0.000000531 -0.000002561 -0.000000335 3 9 -0.000000324 0.000001663 0.000000461 4 8 -0.000000306 0.000001708 0.000000732 5 7 0.000000050 -0.000000998 0.000003568 6 7 0.000000103 -0.000000379 -0.000001764 7 7 -0.000000182 0.000000543 0.000004293 8 7 0.000000078 -0.000001231 0.000006323 9 7 -0.000000434 0.000002481 -0.000000858 10 6 -0.000000063 0.000000088 0.000000202 11 6 0.000000099 -0.000000419 -0.000001843 12 6 0.000000271 -0.000001541 0.000001602 13 6 -0.000000089 0.000000545 0.000000369 14 6 -0.000000174 0.000001249 -0.000003129 15 6 0.000000215 -0.000001232 -0.000001943 16 6 0.000000122 -0.000000749 -0.000000271 17 6 -0.000000478 0.000002304 0.000000710 18 6 0.000000428 -0.000001399 -0.000001838 19 6 0.000000043 -0.000000486 -0.000000051 20 6 -0.000000530 0.000002708 0.000000773 21 6 0.000000220 -0.000001974 0.000004649 22 6 0.000000641 -0.000003190 -0.000002388 23 6 -0.000000233 0.000001285 0.000000526 24 6 0.000000111 -0.000000581 -0.000001712 25 6 -0.000000164 0.000000403 0.000005938 26 6 0.000000370 -0.000001585 -0.000002101 27 6 -0.000000194 0.000001265 -0.000001121 28 6 0.000000219 -0.000000787 -0.000001986 29 6 -0.000000319 0.000002032 -0.000000825 30 6 -0.000000145 0.000001012 -0.000001251 31 6 -0.000000442 0.000001852 -0.000000970 32 1 0.000000357 -0.000001489 -0.000002237 33 1 0.000000293 -0.000001622 0.000001639 34 1 0.000000502 -0.000002732 0.000001192 35 1 -0.000000388 0.000002300 -0.000002769 36 1 -0.000000266 0.000001784 -0.000003109 37 1 -0.000000040 0.000000787 -0.000004588 38 1 -0.000000417 0.000001800 0.000002077 39 1 -0.000000684 0.000003384 0.000000964 40 1 0.000000329 -0.000001561 -0.000000278 41 1 -0.000000814 0.000004080 0.000001080 42 1 0.000000575 -0.000003286 0.000004184 43 1 0.000000894 -0.000004315 -0.000002601 44 1 -0.000000451 0.000001457 0.000007059 45 1 0.000000640 -0.000003007 -0.000002588 46 1 -0.000000381 0.000002030 -0.000000794 47 1 0.000000346 -0.000001608 -0.000002184 48 1 -0.000000675 0.000003456 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007059 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000040 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -3.32D-11 DEPred=-7.73D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.82050568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75148 0.24852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 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0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 -0.00000 0.00000 0.01243 D103 0.00487 -0.00000 -0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 -0.00000 0.00000 -3.12976 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 0.00000 -0.00000 3.13200 D112 -0.00615 -0.00000 -0.00000 0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.814962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737069 2.564735 2 9 0 -3.544776 -1.107362 1.738458 3 9 0 -7.011343 -1.099625 -1.401417 4 8 0 -0.866042 0.263487 -1.274690 5 7 0 -2.120260 2.042329 0.700332 6 7 0 1.542524 -1.025598 0.240070 7 7 0 -1.828653 2.733627 -0.426326 8 7 0 -3.467593 3.764077 0.718046 9 7 0 8.636032 0.981155 -1.648118 10 6 0 -1.556167 -0.220558 -0.145400 11 6 0 -0.890703 -1.571308 0.260466 12 6 0 -1.423958 0.804104 1.004488 13 6 0 -3.034904 -0.459610 -0.480261 14 6 0 -0.808302 -2.532559 -0.929249 15 6 0 0.475832 -1.395613 0.874108 16 6 0 -3.959172 -0.888792 0.467918 17 6 0 -3.520967 -0.258240 -1.770970 18 6 0 2.648812 -0.981802 1.064798 19 6 0 -5.295036 -1.111719 0.193887 20 6 0 -4.854972 -0.468478 -2.098800 21 6 0 -3.099376 2.671304 1.364264 22 6 0 2.405622 -1.334667 2.360992 23 6 0 -5.718575 -0.891581 -1.105074 24 6 0 3.945438 -0.568351 0.497398 25 6 0 -2.664433 3.753306 -0.371658 26 6 0 5.125020 -0.624066 1.248527 27 6 0 4.006333 -0.107668 -0.821912 28 6 0 6.332199 -0.226190 0.702670 29 6 0 5.208917 0.291838 -1.378935 30 6 0 6.379048 0.234988 -0.616898 31 6 0 7.627759 0.647638 -1.187548 32 1 0 -1.534387 -2.011846 1.025333 33 1 0 -0.367356 1.031240 1.152864 34 1 0 -1.840868 0.414381 1.931297 35 1 0 -0.152131 -2.126614 -1.698676 36 1 0 -1.796701 -2.698736 -1.361671 37 1 0 -0.410326 -3.496113 -0.604031 38 1 0 -1.061904 1.216696 -1.354006 39 1 0 -2.822824 0.065049 -2.532460 40 1 0 -5.975418 -1.444165 0.967241 41 1 0 -5.224028 -0.310135 -3.104699 42 1 0 -3.501632 2.306751 2.298578 43 1 0 3.091892 -1.375270 3.193038 44 1 0 -2.689581 4.510786 -1.142078 45 1 0 5.107735 -0.987302 2.269382 46 1 0 3.094597 -0.066062 -1.404040 47 1 0 7.240176 -0.273790 1.292392 48 1 0 5.246046 0.648953 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621150 4.258392 6.295939 0.000000 5 N 5.098851 3.609364 6.181578 2.939057 0.000000 6 N 2.557018 5.304006 8.710258 3.123689 4.800001 7 N 5.965153 4.731233 6.519578 2.783511 1.353620 8 N 7.173634 4.977762 6.380116 4.795122 2.186329 9 N 9.344851 12.814167 15.787046 9.536451 11.060702 10 C 3.868214 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392443 3.842351 12 C 3.690265 2.947928 6.374278 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907564 4.078742 6.383883 2.817895 5.030543 15 C 1.746420 4.122557 7.830926 3.028295 4.311536 16 C 5.224231 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231381 9.970691 4.402062 5.658821 19 C 6.523384 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352578 4.138416 4.649509 21 C 5.974331 3.823182 6.096915 4.213008 1.339807 22 C 1.715954 5.987191 10.143480 5.145490 5.886044 23 C 7.484979 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611443 11.132780 5.194477 6.606779 25 C 7.101058 5.371563 6.595981 4.028464 2.091107 26 C 4.702330 8.697067 12.431398 6.561036 7.739784 27 C 4.972724 8.035803 11.077408 4.907423 6.668947 28 C 6.075434 9.970153 13.536623 7.480936 8.751586 29 C 6.288948 9.396970 12.299245 6.075920 7.816931 30 C 6.760021 10.287462 13.479585 7.274945 8.788618 31 C 8.189623 11.681912 14.744557 8.502930 10.026621 32 H 2.768343 2.316960 6.059563 3.303623 4.109162 33 H 3.302334 3.874601 7.430175 2.594447 2.073587 34 H 3.426749 2.292638 6.335062 3.354312 2.059989 35 H 4.375188 4.935869 6.942035 2.530220 5.197005 36 H 4.777781 3.898595 5.454468 3.106196 5.180178 37 H 3.805481 4.584557 7.067702 3.846044 5.941345 38 H 5.231088 4.596655 6.384623 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854111 40 H 6.918752 2.572204 2.608139 5.835071 5.204721 41 H 8.358691 5.187642 2.592095 4.761304 5.444788 42 H 5.873650 3.460024 6.132815 4.887689 2.128966 43 H 2.451548 6.799481 11.102268 6.189617 6.712682 44 H 8.037843 6.371219 7.086719 4.624114 3.132391 45 H 4.431611 8.669616 12.663310 7.057686 7.992778 46 H 4.903115 7.418954 10.158655 3.976430 6.005700 47 H 6.773650 10.826311 14.527367 8.519939 9.660886 48 H 7.111388 9.874370 12.421813 6.227046 8.113315 6 7 8 9 10 6 N 0.000000 7 N 5.093201 0.000000 8 N 6.947714 2.248898 0.000000 9 N 7.609872 10.680522 12.642829 0.000000 10 C 3.224681 2.979996 4.502933 10.372232 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568216 2.435994 3.608314 10.405338 1.545851 13 C 4.668198 3.413900 4.411654 11.817378 1.534907 14 C 3.027312 5.387648 7.030863 10.102395 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559134 16 C 5.508112 4.296592 4.685446 12.907884 2.568488 17 C 5.502006 3.690970 4.730442 12.220631 2.550360 18 C 1.380567 6.006293 7.749453 6.860023 4.441387 19 C 6.838259 5.214131 5.233324 14.207313 3.858552 20 C 6.834373 4.712669 5.270101 13.576145 3.841790 21 C 6.039713 2.196551 1.321868 12.233186 3.608801 22 C 2.310579 6.499942 7.949285 7.762345 4.818611 23 C 7.385861 5.360441 5.483232 14.486434 4.323990 24 C 2.459530 6.715389 8.589043 5.385711 5.549938 25 C 6.396142 1.319570 1.353749 11.705327 4.131712 26 C 3.743326 7.901442 9.662826 4.826437 6.836966 27 C 2.835622 6.502038 8.556953 4.827242 5.604625 28 C 4.877913 8.754122 10.581039 3.505928 7.933824 29 C 4.218916 7.509806 9.577871 3.506099 6.895689 30 C 5.071038 8.581717 10.544804 2.591169 7.962252 31 C 6.470540 9.713626 11.681195 1.157571 9.283552 32 H 3.325163 4.971259 6.098606 10.933564 2.140047 33 H 2.951511 2.743602 4.155591 9.429157 2.160037 34 H 4.047361 3.307180 3.916463 11.085976 2.190176 35 H 2.800505 5.296370 7.178654 9.321620 2.831436 36 H 4.063913 5.512392 6.991785 11.066416 2.771018 37 H 3.260303 6.391627 7.987812 10.147543 3.500365 38 H 3.788405 1.936381 4.070613 9.705253 1.941835 39 H 5.285139 3.541961 4.966319 11.529384 2.717360 40 H 7.564618 6.049102 5.785937 15.040504 4.718577 41 H 7.581926 5.288359 5.856419 13.996082 4.713669 42 H 6.386354 3.225862 2.150125 12.831855 4.018103 43 H 3.353033 7.361698 8.692832 7.728325 5.838063 44 H 7.104407 2.100426 2.150102 11.873663 4.966247 45 H 4.102475 8.320194 9.925649 5.627655 7.129282 46 H 2.456163 5.747397 7.888951 5.644797 4.820545 47 H 5.842588 9.707842 11.458210 3.488538 8.913233 48 H 4.847531 7.635371 9.765430 3.488565 7.219179 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818642 4.482312 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447534 5.913080 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838492 5.817749 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908804 2.534343 3.634425 6.131020 5.437111 22 C 3.915862 4.591311 6.199820 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180203 6.522414 24 C 4.944727 5.565177 7.049313 5.337740 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169478 6.707335 8.342668 6.602224 4.727624 27 C 5.224437 5.801304 7.058300 5.391876 4.123073 28 C 7.360380 7.830107 9.444386 7.679143 5.974444 29 C 6.585159 7.066694 8.326637 6.662309 5.506886 30 C 7.541999 7.989974 9.440531 7.708104 6.303167 31 C 8.921024 9.314671 10.743306 9.019284 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829345 4.234780 3.124231 35 H 2.166123 4.184943 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769772 3.874665 2.128794 3.657342 4.961791 40 H 5.135175 5.076602 3.422168 5.610737 6.452105 41 H 5.629617 5.706792 3.420859 5.400962 7.035451 42 H 5.100018 2.872167 3.948738 6.410289 5.617547 43 H 4.949695 5.471045 7.202027 5.791725 3.495944 44 H 6.495764 4.466434 5.026140 7.293367 6.997885 45 H 6.352800 6.890001 8.610550 6.900619 4.854692 46 H 4.573725 5.193798 6.211202 4.641298 3.716934 47 H 8.298170 8.735672 10.428523 8.649608 6.869484 48 H 7.048105 7.490954 8.572896 6.996065 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770539 4.311572 6.817369 4.527910 4.993311 22 C 6.655309 7.304538 1.365202 8.002886 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809537 1.474491 9.261411 9.175916 25 C 4.891862 4.334077 7.260526 5.559531 5.060132 26 C 9.121512 9.165385 2.508653 10.484638 10.527537 27 C 8.106978 7.588388 2.483274 9.410389 8.960097 28 C 10.315351 10.158977 3.777489 11.672001 11.535152 29 C 9.426485 8.755979 3.761400 10.713392 10.118209 30 C 10.455549 9.979251 4.268880 11.779441 11.353153 31 C 11.805006 11.200674 5.702460 13.114966 12.565614 32 H 2.729752 3.852394 4.308329 3.955251 4.813364 33 H 4.129990 4.489636 3.627308 5.458383 5.741182 34 H 2.885646 4.120914 4.780938 4.156784 5.109398 35 H 4.551911 3.852935 4.097885 5.573264 5.002622 36 H 3.361484 3.016064 5.347728 4.144482 3.856220 37 H 4.532274 4.639144 4.297100 5.493851 5.581737 38 H 4.018289 2.897635 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711085 4.810485 7.082708 4.396812 5.373114 43 H 7.574989 8.343803 2.209195 8.910945 9.590541 44 H 5.775758 4.881630 7.971026 6.339224 5.513374 45 H 9.244663 9.555652 2.738130 10.608525 10.890626 46 H 7.344166 6.628519 2.670667 8.604226 7.990011 47 H 11.246483 11.188683 4.651205 12.611121 12.563069 48 H 9.763953 8.836357 4.628265 10.997766 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064778 8.843784 0.000000 24 C 7.802322 2.535992 9.801303 0.000000 25 C 2.091251 7.685071 5.607197 7.944960 0.000000 26 C 8.860786 3.022856 11.099304 1.399540 9.080857 27 C 7.936822 3.768114 9.760560 1.398756 7.720685 28 C 9.888770 4.404175 12.203763 2.419884 9.895957 29 C 9.067234 4.948842 10.994797 2.420110 8.659447 30 C 9.985046 5.207663 12.159767 2.794542 9.706867 31 C 11.210637 6.617582 13.435052 4.228139 10.781469 32 H 4.949339 4.215001 4.827116 5.691298 6.038673 33 H 3.193499 3.840117 6.118094 4.646345 3.874323 34 H 2.645576 4.612644 5.095262 6.041785 4.138875 35 H 6.409982 4.863146 5.732623 4.903162 6.530399 36 H 6.161575 5.777406 4.325824 6.400534 6.584979 37 H 7.010150 4.625232 5.933982 5.362613 7.595333 38 H 3.695425 5.686335 5.117751 5.629171 3.157135 39 H 4.696116 7.296693 3.367186 7.442487 4.277546 40 H 5.036500 8.496845 2.160049 9.970516 6.306265 41 H 5.777088 9.441134 2.140363 9.854993 5.525631 42 H 1.080579 6.939703 5.170010 8.183478 3.150172 43 H 7.619119 1.079313 9.814890 2.940431 8.493800 44 H 3.135821 8.508931 6.193685 8.515221 1.080719 45 H 9.031130 2.725889 11.340419 2.160181 9.479191 46 H 7.315871 4.032309 8.856797 2.142823 6.987118 47 H 10.751050 5.063623 13.193132 3.402070 10.820714 48 H 9.376439 5.889393 11.147964 3.402579 8.736894 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737192 4.932140 6.831386 6.168593 7.019974 34 H 7.075884 6.484015 8.289685 7.789231 8.607699 35 H 6.228321 4.705070 7.171095 5.889990 7.028777 36 H 7.682943 6.378101 8.743798 7.617251 8.718044 37 H 6.505434 5.570988 7.606675 6.820919 7.747056 38 H 6.959857 5.265367 7.809263 6.338706 7.541541 39 H 8.828305 7.042243 9.714182 8.117322 9.400676 40 H 11.134245 10.228521 12.370566 11.558876 12.568289 41 H 11.231737 9.510608 12.167558 10.591836 11.879296 42 H 9.171228 8.481534 10.279443 9.667350 10.508094 43 H 2.911879 4.308462 4.245221 5.306974 5.283364 44 H 9.651408 8.140508 10.355411 8.957784 10.039835 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339457 3.261686 0.000000 34 H 9.971785 2.607926 1.776995 0.000000 35 H 8.275531 3.056800 4.260240 4.741855 0.000000 36 H 10.002449 2.497681 4.720025 4.531786 1.773557 37 H 9.062117 2.474144 4.856485 4.875069 1.772128 38 H 8.709867 4.038313 2.607909 3.470405 3.481984 39 H 10.552861 4.316416 4.532600 4.583819 3.554037 40 H 13.930728 4.477543 6.132899 4.634447 6.440770 41 H 13.029245 5.793654 6.596468 6.109988 5.567821 42 H 11.780029 4.913399 3.572573 2.544425 6.844846 43 H 6.622370 5.148460 4.681879 5.396940 5.917522 44 H 11.016963 6.969710 4.771449 5.191000 7.127660 45 H 4.579729 6.834848 5.941191 7.096626 6.686532 46 H 4.594104 5.578120 4.441503 5.976128 3.856674 47 H 2.673828 8.949029 7.719917 9.129465 8.186920 48 H 2.673286 8.049716 6.655116 8.309830 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816388 0.000000 39 H 3.172094 4.713901 2.411615 0.000000 40 H 4.945651 6.135930 6.050702 4.946158 0.000000 41 H 4.526603 6.290908 4.766489 2.496798 4.293170 42 H 6.431105 7.187110 4.525689 5.368885 4.686304 43 H 6.811408 5.584017 6.681910 8.357016 9.336757 44 H 7.267920 8.342357 3.680390 4.659989 7.120912 45 H 7.986538 6.708176 7.486721 9.330536 11.168732 46 H 5.554959 4.968878 4.350227 6.025479 9.475617 47 H 9.725716 8.515278 8.840221 10.770714 13.271301 48 H 7.866939 7.239291 6.419501 8.091028 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245809 0.000000 43 H 10.485730 7.604729 0.000000 44 H 5.789351 4.165970 9.320102 0.000000 45 H 11.665532 9.218072 2.251062 10.132382 0.000000 46 H 8.494194 7.927790 4.779870 7.380574 4.288990 47 H 13.217114 11.093153 4.694036 11.287997 2.451716 48 H 10.537393 10.067857 6.327537 8.914835 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719839593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2627 189. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000815 -0.000003610 -0.000002532 2 9 0.000000539 -0.000002565 -0.000000285 3 9 -0.000000348 0.000001697 0.000000484 4 8 -0.000000379 0.000001665 0.000000720 5 7 -0.000000032 -0.000001034 0.000003703 6 7 0.000000124 -0.000000223 -0.000001804 7 7 -0.000000154 0.000000552 0.000004182 8 7 0.000000142 -0.000001235 0.000006362 9 7 -0.000000368 0.000002606 -0.000000864 10 6 -0.000000032 0.000000048 0.000000212 11 6 0.000000084 -0.000000376 -0.000001826 12 6 0.000000294 -0.000001563 0.000001597 13 6 -0.000000088 0.000000524 0.000000340 14 6 -0.000000171 0.000001239 -0.000003134 15 6 0.000000118 -0.000001223 -0.000001840 16 6 0.000000045 -0.000000753 -0.000000378 17 6 -0.000000426 0.000002262 0.000000769 18 6 0.000000400 -0.000001397 -0.000001806 19 6 0.000000097 -0.000000440 0.000000010 20 6 -0.000000555 0.000002699 0.000000777 21 6 0.000000236 -0.000001941 0.000004631 22 6 0.000000636 -0.000003252 -0.000002351 23 6 -0.000000218 0.000001310 0.000000500 24 6 0.000000105 -0.000000606 -0.000001752 25 6 -0.000000212 0.000000439 0.000005939 26 6 0.000000427 -0.000001553 -0.000002070 27 6 -0.000000171 0.000001195 -0.000001167 28 6 0.000000227 -0.000000665 -0.000002073 29 6 -0.000000182 0.000002013 -0.000000770 30 6 -0.000000093 0.000001063 -0.000001285 31 6 -0.000000680 0.000001698 -0.000000875 32 1 0.000000370 -0.000001493 -0.000002257 33 1 0.000000285 -0.000001605 0.000001643 34 1 0.000000516 -0.000002726 0.000001183 35 1 -0.000000381 0.000002299 -0.000002769 36 1 -0.000000261 0.000001791 -0.000003116 37 1 -0.000000046 0.000000781 -0.000004587 38 1 -0.000000393 0.000001813 0.000002075 39 1 -0.000000673 0.000003348 0.000000952 40 1 0.000000315 -0.000001532 -0.000000283 41 1 -0.000000820 0.000004079 0.000001077 42 1 0.000000585 -0.000003283 0.000004160 43 1 0.000000899 -0.000004343 -0.000002616 44 1 -0.000000441 0.000001447 0.000007052 45 1 0.000000624 -0.000002981 -0.000002576 46 1 -0.000000391 0.000001966 -0.000000813 47 1 0.000000313 -0.000001549 -0.000002172 48 1 -0.000000681 0.000003413 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007052 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000072 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.55D-11 DEPred=-6.81D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.09701130D-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= 1.95861345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44700 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78639 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03960 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 -0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 0.00000 0.00000 3.13183 D5 -2.81663 0.00000 0.00000 0.00001 0.00001 -2.81662 D6 -0.73525 -0.00000 0.00000 0.00001 0.00001 -0.73524 D7 1.38508 -0.00000 0.00000 0.00001 0.00001 1.38509 D8 3.11692 0.00000 0.00000 -0.00000 -0.00000 3.11692 D9 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97697 0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000058 0.000004 NO Predicted change in Energy=-4.367811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750003 -1.737175 2.564703 2 9 0 -3.544760 -1.107340 1.738476 3 9 0 -7.011375 -1.099556 -1.401345 4 8 0 -0.866049 0.263441 -1.274725 5 7 0 -2.120204 2.042318 0.700304 6 7 0 1.542512 -1.025618 0.240062 7 7 0 -1.828595 2.733605 -0.426361 8 7 0 -3.467511 3.764086 0.718020 9 7 0 8.635991 0.981295 -1.648060 10 6 0 -1.556162 -0.220584 -0.145420 11 6 0 -0.890714 -1.571341 0.260445 12 6 0 -1.423919 0.804083 1.004458 13 6 0 -3.034909 -0.459614 -0.480257 14 6 0 -0.808321 -2.532592 -0.929271 15 6 0 0.475822 -1.395664 0.874089 16 6 0 -3.959171 -0.888771 0.467940 17 6 0 -3.520988 -0.258245 -1.770959 18 6 0 2.648799 -0.981843 1.064790 19 6 0 -5.295043 -1.111673 0.193932 20 6 0 -4.855002 -0.468459 -2.098768 21 6 0 -3.099306 2.671309 1.364240 22 6 0 2.405615 -1.334758 2.360972 23 6 0 -5.718598 -0.891536 -1.105025 24 6 0 3.945421 -0.568357 0.497404 25 6 0 -2.664360 3.753298 -0.371690 26 6 0 5.124993 -0.624014 1.248553 27 6 0 4.006320 -0.107694 -0.821914 28 6 0 6.332166 -0.226103 0.702708 29 6 0 5.208899 0.291845 -1.378924 30 6 0 6.379019 0.235053 -0.616867 31 6 0 7.627724 0.647743 -1.187503 32 1 0 -1.534404 -2.011873 1.025311 33 1 0 -0.367310 1.031202 1.152817 34 1 0 -1.840820 0.414372 1.931276 35 1 0 -0.152135 -2.126659 -1.698690 36 1 0 -1.796720 -2.698748 -1.361703 37 1 0 -0.410369 -3.496156 -0.604050 38 1 0 -1.061890 1.216655 -1.354040 39 1 0 -2.822849 0.065024 -2.532461 40 1 0 -5.975421 -1.444099 0.967298 41 1 0 -5.224071 -0.310117 -3.104662 42 1 0 -3.501561 2.306767 2.298557 43 1 0 3.091888 -1.375390 3.193014 44 1 0 -2.689501 4.510774 -1.142113 45 1 0 5.107706 -0.987228 2.269416 46 1 0 3.094592 -0.066132 -1.404056 47 1 0 7.240135 -0.273656 1.292447 48 1 0 5.246031 0.648944 -2.401585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418634 0.000000 3 F 8.739284 4.677174 0.000000 4 O 4.621180 4.258393 6.295937 0.000000 5 N 5.098886 3.609363 6.181573 2.939056 0.000000 6 N 2.557018 5.303984 8.710261 3.123686 4.799952 7 N 5.965191 4.731236 6.519580 2.783510 1.353620 8 N 7.173669 4.977759 6.380101 4.795118 2.186329 9 N 9.344852 12.814121 15.787048 9.536428 11.060575 10 C 3.868231 2.879222 5.666505 1.409208 2.480750 11 C 2.833559 3.073082 6.359765 2.392443 3.842350 12 C 3.690297 2.947929 6.374276 2.407944 1.452772 13 C 5.022898 2.366912 4.131611 2.420319 2.913773 14 C 3.907546 4.078763 6.383911 2.817885 5.030542 15 C 1.746419 4.122545 7.830926 3.028309 4.311528 16 C 5.224225 1.354168 3.585331 3.732543 3.468007 17 C 6.263112 3.610770 3.609324 2.750837 3.655397 18 C 2.534896 6.231354 9.970689 4.402070 5.658780 19 C 6.523373 2.334337 2.343256 4.864553 4.503740 20 C 7.400924 4.104795 2.352579 4.138414 4.649507 21 C 5.974364 3.823176 6.096898 4.213004 1.339807 22 C 1.715954 5.987168 10.143473 5.145514 5.886043 23 C 7.484972 3.585756 1.342516 4.990992 4.981481 24 C 3.981276 7.611411 11.132780 5.194475 6.606709 25 C 7.101097 5.371564 6.595978 4.028461 2.091107 26 C 4.702331 8.697025 12.431393 6.561029 7.739689 27 C 4.972724 8.035776 11.077416 4.907419 6.668883 28 C 6.075435 9.970108 13.536618 7.480922 8.751474 29 C 6.288949 9.396938 12.299252 6.075908 7.816847 30 C 6.760022 10.287422 13.479586 7.274929 8.788512 31 C 8.189623 11.681869 14.744558 8.502910 10.026503 32 H 2.768339 2.316962 6.059553 3.303622 4.109167 33 H 3.302381 3.874603 7.430173 2.594448 2.073587 34 H 3.426770 2.292638 6.335059 3.354311 2.059989 35 H 4.375166 4.935891 6.942084 2.530217 5.197003 36 H 4.777769 3.898632 5.454504 3.106167 5.180175 37 H 3.805453 4.584569 7.067718 3.846039 5.941343 38 H 5.231120 4.596656 6.384625 0.976351 2.453992 39 H 6.480299 4.487371 4.492151 2.334595 3.854111 40 H 6.918737 2.572205 2.608137 5.835071 5.204718 41 H 8.358693 5.187642 2.592095 4.761302 5.444787 42 H 5.873679 3.460012 6.132789 4.887684 2.128966 43 H 2.451548 6.799457 11.102258 6.189646 6.712691 44 H 8.037882 6.371221 7.086720 4.624110 3.132391 45 H 4.431612 8.669572 12.663302 7.057680 7.992680 46 H 4.903115 7.418936 10.158668 3.976433 6.005663 47 H 6.773651 10.826261 14.527359 8.519922 9.660762 48 H 7.111389 9.874343 12.421825 6.227034 8.113238 6 7 8 9 10 6 N 0.000000 7 N 5.093156 0.000000 8 N 6.947663 2.248898 0.000000 9 N 7.609872 10.680389 12.642667 0.000000 10 C 3.224663 2.979997 4.502930 10.372195 0.000000 11 C 2.493756 4.459135 5.942730 10.045718 1.559517 12 C 3.568167 2.435993 3.608314 10.405241 1.545850 13 C 4.668190 3.413905 4.411650 11.817355 1.534908 14 C 3.027330 5.387644 7.030861 10.102430 2.553246 15 C 1.294894 4.904322 6.495941 8.865637 2.559135 16 C 5.508100 4.296596 4.685440 12.907855 2.568489 17 C 5.502008 3.690976 4.730436 12.220626 2.550360 18 C 1.380567 6.006259 7.749409 6.860024 4.441376 19 C 6.838252 5.214133 5.233313 14.207292 3.858553 20 C 6.834379 4.712674 5.270091 13.576149 3.841790 21 C 6.039662 2.196551 1.321868 12.233041 3.608797 22 C 2.310579 6.499949 7.949284 7.762346 4.818616 23 C 7.385862 5.360444 5.483220 14.486429 4.323990 24 C 2.459530 6.715323 8.588964 5.385711 5.549918 25 C 6.396096 1.319570 1.353749 11.705172 4.131712 26 C 3.743329 7.901350 9.662712 4.826436 6.836940 27 C 2.835618 6.501975 8.556882 4.827242 5.604605 28 C 4.877915 8.754010 10.580903 3.505928 7.933793 29 C 4.218913 7.509720 9.577773 3.506099 6.895663 30 C 5.071038 8.581608 10.544674 2.591169 7.962222 31 C 6.470540 9.713503 11.681047 1.157572 9.283517 32 H 3.325165 4.971263 6.098609 10.933567 2.140046 33 H 2.951448 2.743599 4.155593 9.429042 2.160037 34 H 4.047309 3.307181 3.916465 11.085875 2.190175 35 H 2.800514 5.296367 7.178655 9.321647 2.831442 36 H 4.063924 5.512380 6.991781 11.066443 2.771011 37 H 3.260342 6.391624 7.987809 10.147618 3.500364 38 H 3.788384 1.936378 4.070607 9.705192 1.941835 39 H 5.285145 3.541966 4.966314 11.529386 2.717358 40 H 7.564609 6.049104 5.785926 15.040479 4.718578 41 H 7.581936 5.288364 5.856409 13.996098 4.713670 42 H 6.386303 3.225862 2.150124 12.831713 4.018098 43 H 3.353033 7.361716 8.692843 7.728327 5.838072 44 H 7.104362 2.100426 2.150102 11.873499 4.966246 45 H 4.102482 8.320101 9.925530 5.627654 7.129257 46 H 2.456154 5.747363 7.888914 5.644798 4.820533 47 H 5.842592 9.707718 11.458055 3.488537 8.913200 48 H 4.847527 7.635290 9.765340 3.488565 7.219155 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905339 3.075150 0.000000 15 C 1.508259 2.909450 3.877586 2.488722 0.000000 16 C 3.150299 3.095338 1.391946 3.818665 4.482306 17 C 3.573397 3.637195 1.393821 3.638634 4.925901 18 C 3.677313 4.447494 5.913073 4.281680 2.220235 19 C 4.428751 4.394620 2.447022 4.838519 5.817744 20 C 4.743186 4.798094 2.435651 4.690842 6.173757 21 C 4.908801 2.534344 3.634418 6.131019 5.437100 22 C 3.915861 4.591307 6.199819 4.752882 2.436930 23 C 5.063112 5.076349 2.789100 5.180229 6.522414 24 C 4.944728 5.565115 7.049302 5.337761 3.586704 25 C 5.647760 3.482865 4.230570 6.577856 6.158289 26 C 6.169483 6.707256 8.342650 6.602258 4.727627 27 C 5.224434 5.801247 7.058292 5.391886 4.123071 28 C 7.360384 7.830018 9.444365 7.679180 5.974446 29 C 6.585156 7.066624 8.326624 6.662325 5.506884 30 C 7.542000 7.989889 9.440512 7.708133 6.303168 31 C 8.921024 9.314578 10.743285 9.019317 7.718508 32 H 1.092439 2.818200 2.632063 2.149124 2.107982 33 H 2.800627 1.090878 3.464902 4.150929 2.584229 34 H 2.763591 1.088427 2.829344 4.234782 3.124213 35 H 2.166123 4.184937 3.545984 1.089664 2.747340 36 H 2.173305 4.243527 2.706248 1.091575 3.444015 37 H 2.164022 4.701770 4.015485 1.092057 2.717038 38 H 3.226265 2.421527 2.732431 3.781743 3.762091 39 H 3.769770 3.874663 2.128793 3.657343 4.961797 40 H 5.135181 5.076601 3.422169 5.610768 6.452099 41 H 5.629619 5.706792 3.420860 5.400979 7.035457 42 H 5.100015 2.872168 3.948726 6.410290 5.617534 43 H 4.949694 5.471049 7.202027 5.791716 3.495943 44 H 6.495762 4.466433 5.026143 7.293363 6.997882 45 H 6.352810 6.889922 8.610531 6.900661 4.854699 46 H 4.573717 5.193761 6.211201 4.641291 3.716928 47 H 8.298176 8.735576 10.428499 8.649652 6.869487 48 H 7.048100 7.490890 8.572886 6.996075 6.137211 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635523 6.828715 0.000000 19 C 1.381781 2.781440 7.992489 0.000000 20 C 2.750847 1.389691 8.159577 2.421535 0.000000 21 C 3.770530 4.311563 6.817324 4.527895 4.993299 22 C 6.655297 7.304544 1.365202 8.002872 8.564830 23 C 2.360044 2.382019 8.644628 1.383889 1.382865 24 C 7.911139 7.809540 1.474492 9.261397 9.175922 25 C 4.891862 4.334080 7.260489 5.559529 5.060133 26 C 9.121485 9.165382 2.508654 10.484617 10.527538 27 C 8.106964 7.588394 2.483274 9.410381 8.960108 28 C 10.315322 10.158972 3.777491 11.671978 11.535152 29 C 9.426467 8.755982 3.761400 10.713382 10.118219 30 C 10.455523 9.979249 4.268881 11.779422 11.353158 31 C 11.804978 11.200670 5.702461 13.114946 12.565618 32 H 2.729747 3.852383 4.308330 3.955244 4.813353 33 H 4.129991 4.489636 3.627260 5.458382 5.741182 34 H 2.885645 4.120913 4.780889 4.156781 5.109396 35 H 4.551942 3.852968 4.097885 5.573304 5.002664 36 H 3.361518 3.016065 5.347735 4.144523 3.856234 37 H 4.532286 4.639148 4.297128 5.493866 5.581746 38 H 4.018291 2.897639 4.945033 5.073156 4.216862 39 H 3.347142 1.082491 6.631371 3.863881 2.145306 40 H 2.150119 3.863748 8.637150 1.082366 3.407047 41 H 3.833835 2.163780 8.934071 3.395327 1.083101 42 H 3.711069 4.810471 7.082660 4.396790 5.373095 43 H 7.574976 8.343810 2.209196 8.910928 9.590544 44 H 5.775761 4.881635 7.970992 6.339225 5.513378 45 H 9.244634 9.555648 2.738133 10.608501 10.890624 46 H 7.344160 6.628531 2.670666 8.604226 7.990028 47 H 11.246450 11.188676 4.651206 12.611094 12.563066 48 H 9.763938 8.836363 4.628265 10.997760 10.167161 21 22 23 24 25 21 C 0.000000 22 C 6.880858 0.000000 23 C 5.064763 8.843778 0.000000 24 C 7.802245 2.535993 9.801301 0.000000 25 C 2.091251 7.685077 5.607195 7.944887 0.000000 26 C 8.860679 3.022855 11.099296 1.399540 9.080753 27 C 7.936753 3.768117 9.760564 1.398756 7.720618 28 C 9.888645 4.404175 12.203754 2.419884 9.895830 29 C 9.067143 4.948845 10.994799 2.420110 8.659353 30 C 9.984928 5.207665 12.159763 2.794542 9.706743 31 C 11.210503 6.617583 13.435047 4.228139 10.781327 32 H 4.949342 4.215000 4.827108 5.691301 6.038676 33 H 3.193502 3.840119 6.118093 4.646268 3.874322 34 H 2.645578 4.612625 5.095261 6.041716 4.138876 35 H 6.409981 4.863131 5.732668 4.903173 6.530398 36 H 6.161575 5.777403 4.325856 6.400549 6.584969 37 H 7.010148 4.625231 5.933996 5.362660 7.595330 38 H 3.695419 5.686353 5.117754 5.629146 3.157131 39 H 4.696108 7.296706 3.367186 7.442496 4.277548 40 H 5.036486 8.496826 2.160048 9.970499 6.306263 41 H 5.777076 9.441141 2.140362 9.855007 5.525631 42 H 1.080579 6.939693 5.169988 8.183401 3.150171 43 H 7.619125 1.079312 9.814882 2.940431 8.493817 44 H 3.135821 8.508940 6.193687 8.515150 1.080719 45 H 9.031017 2.725886 11.340408 2.160181 9.479083 46 H 7.315833 4.032311 8.856807 2.142823 6.987085 47 H 10.750908 5.063622 13.193120 3.402070 10.820570 48 H 9.376356 5.889396 11.147970 3.402579 8.736806 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433597 32 H 6.806141 6.143107 8.073163 7.520612 8.388545 33 H 5.737098 4.932067 6.831280 6.168507 7.019871 34 H 7.075798 6.483954 8.289590 7.789158 8.607610 35 H 6.228344 4.705073 7.171122 5.890000 7.028798 36 H 7.682972 6.378104 8.743829 7.617260 8.718066 37 H 6.505503 5.571022 7.606750 6.820965 7.747121 38 H 6.959819 5.265341 7.809215 6.338667 7.541492 39 H 8.828309 7.042256 9.714185 8.117332 9.400681 40 H 11.134219 10.228510 12.370539 11.558862 12.568267 41 H 11.231747 9.510628 12.167569 10.591855 11.879311 42 H 9.171119 8.481465 10.279317 9.667260 10.507977 43 H 2.911874 4.308467 4.245219 5.306979 5.283366 44 H 9.651303 8.140442 10.355281 8.957687 10.039708 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793604 0.000000 33 H 8.339347 3.261697 0.000000 34 H 9.971689 2.607935 1.776995 0.000000 35 H 8.275556 3.056800 4.260221 4.741851 0.000000 36 H 10.002474 2.497687 4.720016 4.531795 1.773557 37 H 9.062188 2.474139 4.856481 4.875069 1.772129 38 H 8.709810 4.038313 2.607905 3.470402 3.481981 39 H 10.552865 4.316403 4.532599 4.583817 3.554063 40 H 13.930705 4.477540 6.132899 4.634446 6.440811 41 H 13.029260 5.793642 6.596468 6.109987 5.567865 42 H 11.779897 4.913402 3.572579 2.544429 6.844846 43 H 6.622372 5.148458 4.681894 5.396928 5.917504 44 H 11.016814 6.969712 4.771446 5.191001 7.127659 45 H 4.579728 6.834860 5.941098 7.096537 6.686560 46 H 4.594104 5.578112 4.441453 5.976087 3.856659 47 H 2.673827 8.949039 7.719804 9.129361 8.186952 48 H 2.673286 8.049712 6.655035 8.309764 6.110502 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983769 4.816383 0.000000 39 H 3.172074 4.713898 2.411619 0.000000 40 H 4.945698 6.135949 6.050703 4.946158 0.000000 41 H 4.526610 6.290916 4.766493 2.496800 4.293169 42 H 6.431110 7.187108 4.525683 5.368874 4.686281 43 H 6.811402 5.584008 6.681936 8.357031 9.336735 44 H 7.267907 8.342354 3.680387 4.659993 7.120913 45 H 7.986577 6.708254 7.486684 9.330539 11.168704 46 H 5.554943 4.968886 4.350217 6.025497 9.475614 47 H 9.725756 8.515364 8.840167 10.770714 13.271269 48 H 7.866939 7.239327 6.419464 8.091039 11.901731 41 42 43 44 45 41 H 0.000000 42 H 6.245791 0.000000 43 H 10.485737 7.604729 0.000000 44 H 5.789355 4.165969 9.320123 0.000000 45 H 11.665539 9.217957 2.251050 10.132274 0.000000 46 H 8.494218 7.927751 4.779876 7.380543 4.288990 47 H 13.217123 11.093011 4.694032 11.287849 2.451716 48 H 10.537417 10.067775 6.327543 8.914744 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626629 0.0595670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7738608704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000004 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3109 1660. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000822 -0.000003780 -0.000002266 2 9 0.000000549 -0.000002501 -0.000000564 3 9 -0.000000559 0.000001630 0.000000326 4 8 -0.000000160 0.000001853 0.000000642 5 7 0.000000208 -0.000000938 0.000002882 6 7 -0.000000382 -0.000000936 -0.000001538 7 7 -0.000000479 0.000000744 0.000005220 8 7 -0.000000152 -0.000000916 0.000006089 9 7 -0.000000606 0.000002330 -0.000000803 10 6 -0.000000030 -0.000000144 0.000000391 11 6 0.000000297 -0.000000508 -0.000002004 12 6 0.000000080 -0.000001636 0.000001618 13 6 -0.000000021 0.000000471 0.000000692 14 6 -0.000000292 0.000001419 -0.000002914 15 6 0.000000488 -0.000000504 -0.000002350 16 6 0.000000791 -0.000000732 0.000000133 17 6 -0.000000578 0.000002381 0.000000481 18 6 0.000000859 -0.000001277 -0.000001708 19 6 -0.000000592 -0.000000544 -0.000000454 20 6 -0.000000456 0.000002755 0.000000604 21 6 0.000000628 -0.000001979 0.000004630 22 6 0.000000510 -0.000002921 -0.000002627 23 6 0.000000029 0.000001259 0.000000905 24 6 0.000000005 -0.000000671 -0.000001709 25 6 0.000000059 0.000000091 0.000005619 26 6 0.000000138 -0.000001457 -0.000002222 27 6 -0.000000182 0.000001091 -0.000000825 28 6 0.000000197 -0.000000768 -0.000002123 29 6 -0.000000467 0.000002091 -0.000000966 30 6 -0.000000175 0.000000867 -0.000000983 31 6 -0.000000040 0.000002121 -0.000001146 32 1 0.000000258 -0.000001619 -0.000002184 33 1 0.000000181 -0.000001622 0.000001599 34 1 0.000000456 -0.000002728 0.000001295 35 1 -0.000000395 0.000002255 -0.000002796 36 1 -0.000000362 0.000001734 -0.000003164 37 1 0.000000025 0.000000731 -0.000004648 38 1 -0.000000405 0.000001838 0.000001931 39 1 -0.000000780 0.000003367 0.000000879 40 1 0.000000419 -0.000001563 -0.000000189 41 1 -0.000000735 0.000004078 0.000001121 42 1 0.000000488 -0.000003385 0.000004457 43 1 0.000000889 -0.000004339 -0.000002515 44 1 -0.000000556 0.000001526 0.000007115 45 1 0.000000685 -0.000003063 -0.000002549 46 1 -0.000000365 0.000002086 -0.000000847 47 1 0.000000358 -0.000001655 -0.000002160 48 1 -0.000000651 0.000003468 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007115 RMS 0.000001932 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 0.000000125 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 3.14D-11 DEPred=-4.37D-11 R=-7.18D-01 Trust test=-7.18D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.33346310D-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: 0.40514 0.59486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44700 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 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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 0.000032 0.000004 NO Predicted change in Energy=-5.693673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737116 2.564720 2 9 0 -3.544768 -1.107354 1.738466 3 9 0 -7.011358 -1.099598 -1.401383 4 8 0 -0.866047 0.263467 -1.274707 5 7 0 -2.120236 2.042325 0.700318 6 7 0 1.542519 -1.025607 0.240066 7 7 0 -1.828630 2.733617 -0.426344 8 7 0 -3.467551 3.764087 0.718039 9 7 0 8.636015 0.981215 -1.648090 10 6 0 -1.556166 -0.220570 -0.145410 11 6 0 -0.890708 -1.571322 0.260455 12 6 0 -1.423942 0.804095 1.004474 13 6 0 -3.034907 -0.459613 -0.480260 14 6 0 -0.808310 -2.532573 -0.929261 15 6 0 0.475827 -1.395634 0.874099 16 6 0 -3.959172 -0.888785 0.467927 17 6 0 -3.520978 -0.258244 -1.770966 18 6 0 2.648806 -0.981820 1.064794 19 6 0 -5.295039 -1.111702 0.193907 20 6 0 -4.854987 -0.468472 -2.098785 21 6 0 -3.099339 2.671312 1.364256 22 6 0 2.405618 -1.334707 2.360983 23 6 0 -5.718586 -0.891564 -1.105051 24 6 0 3.945431 -0.568354 0.497401 25 6 0 -2.664400 3.753305 -0.371672 26 6 0 5.125007 -0.624042 1.248540 27 6 0 4.006328 -0.107680 -0.821913 28 6 0 6.332184 -0.226151 0.702688 29 6 0 5.208911 0.291841 -1.378929 30 6 0 6.379036 0.235017 -0.616883 31 6 0 7.627744 0.647684 -1.187526 32 1 0 -1.534394 -2.011859 1.025321 33 1 0 -0.367337 1.031223 1.152843 34 1 0 -1.840848 0.414377 1.931286 35 1 0 -0.152135 -2.126632 -1.698685 36 1 0 -1.796709 -2.698743 -1.361685 37 1 0 -0.410342 -3.496130 -0.604043 38 1 0 -1.061901 1.216678 -1.354023 39 1 0 -2.822838 0.065036 -2.532461 40 1 0 -5.975419 -1.444139 0.967268 41 1 0 -5.224049 -0.310130 -3.104682 42 1 0 -3.501592 2.306766 2.298574 43 1 0 3.091888 -1.375322 3.193028 44 1 0 -2.689545 4.510783 -1.142093 45 1 0 5.107721 -0.987269 2.269398 46 1 0 3.094596 -0.066093 -1.404047 47 1 0 7.240157 -0.273731 1.292418 48 1 0 5.246041 0.648949 -2.401587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418638 0.000000 3 F 8.739288 4.677174 0.000000 4 O 4.621164 4.258393 6.295938 0.000000 5 N 5.098867 3.609366 6.181578 2.939057 0.000000 6 N 2.557018 5.303996 8.710261 3.123690 4.799980 7 N 5.965171 4.731236 6.519579 2.783510 1.353620 8 N 7.173649 4.977768 6.380122 4.795123 2.186329 9 N 9.344852 12.814147 15.787049 9.536444 11.060647 10 C 3.868221 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073079 6.359763 2.392442 3.842352 12 C 3.690280 2.947929 6.374278 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913774 14 C 3.907556 4.078752 6.383895 2.817890 5.030543 15 C 1.746420 4.122550 7.830926 3.028301 4.311532 16 C 5.224227 1.354168 3.585332 3.732543 3.468010 17 C 6.263108 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231368 9.970691 4.402068 5.658803 19 C 6.523377 2.334337 2.343256 4.864554 4.503744 20 C 7.400923 4.104795 2.352579 4.138415 4.649510 21 C 5.974345 3.823186 6.096919 4.213009 1.339807 22 C 1.715954 5.987178 10.143476 5.145502 5.886043 23 C 7.484975 3.585755 1.342516 4.990993 4.981485 24 C 3.981276 7.611428 11.132781 5.194479 6.606749 25 C 7.101075 5.371568 6.595986 4.028464 2.091107 26 C 4.702331 8.697047 12.431396 6.561035 7.739742 27 C 4.972724 8.035791 11.077414 4.907424 6.668920 28 C 6.075435 9.970132 13.536622 7.480933 8.751537 29 C 6.288949 9.396956 12.299251 6.075918 7.816895 30 C 6.760022 10.287444 13.479588 7.274941 8.788572 31 C 8.189623 11.681893 14.744560 8.502924 10.026570 32 H 2.768341 2.316961 6.059558 3.303623 4.109166 33 H 3.302355 3.874601 7.430174 2.594448 2.073587 34 H 3.426759 2.292638 6.335060 3.354312 2.059989 35 H 4.375180 4.935878 6.942055 2.530217 5.197003 36 H 4.777775 3.898611 5.454485 3.106185 5.180179 37 H 3.805468 4.584564 7.067711 3.846040 5.941345 38 H 5.231104 4.596655 6.384623 0.976351 2.453994 39 H 6.480294 4.487371 4.492150 2.334599 3.854113 40 H 6.918743 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873660 3.460029 6.132818 4.887690 2.128966 43 H 2.451548 6.799468 11.102262 6.189631 6.712686 44 H 8.037860 6.371223 7.086725 4.624113 3.132391 45 H 4.431612 8.669595 12.663307 7.057686 7.992735 46 H 4.903115 7.418947 10.158664 3.976435 6.005685 47 H 6.773650 10.826288 14.527365 8.519934 9.660831 48 H 7.111389 9.874358 12.421821 6.227043 8.113282 6 7 8 9 10 6 N 0.000000 7 N 5.093182 0.000000 8 N 6.947692 2.248898 0.000000 9 N 7.609872 10.680466 12.642754 0.000000 10 C 3.224674 2.979997 4.502936 10.372217 0.000000 11 C 2.493755 4.459136 5.942735 10.045718 1.559517 12 C 3.568195 2.435994 3.608315 10.405297 1.545851 13 C 4.668195 3.413902 4.411660 11.817370 1.534908 14 C 3.027320 5.387646 7.030866 10.102410 2.553246 15 C 1.294894 4.904323 6.495946 8.865637 2.559135 16 C 5.508107 4.296594 4.685452 12.907872 2.568488 17 C 5.502008 3.690973 4.730449 12.220632 2.550360 18 C 1.380567 6.006279 7.749432 6.860023 4.441383 19 C 6.838256 5.214133 5.233330 14.207305 3.858552 20 C 6.834377 4.712671 5.270108 13.576150 3.841790 21 C 6.039690 2.196551 1.321868 12.233119 3.608803 22 C 2.310578 6.499946 7.949281 7.762346 4.818613 23 C 7.385862 5.360442 5.483239 14.486434 4.323990 24 C 2.459530 6.715362 8.589005 5.385711 5.549930 25 C 6.396123 1.319570 1.353749 11.705259 4.131714 26 C 3.743327 7.901404 9.662772 4.826436 6.836956 27 C 2.835620 6.502013 8.556921 4.827242 5.604618 28 C 4.877914 8.754075 10.580975 3.505928 7.933812 29 C 4.218914 7.509771 9.577826 3.506099 6.895679 30 C 5.071038 8.581671 10.544743 2.591169 7.962240 31 C 6.470540 9.713574 11.681126 1.157572 9.283538 32 H 3.325164 4.971262 6.098612 10.933565 2.140047 33 H 2.951484 2.743602 4.155590 9.429107 2.160037 34 H 4.047339 3.307181 3.916464 11.085933 2.190176 35 H 2.800511 5.296367 7.178656 9.321633 2.831437 36 H 4.063919 5.512388 6.991791 11.066429 2.771016 37 H 3.260317 6.391625 7.987815 10.147572 3.500365 38 H 3.788399 1.936379 4.070612 9.705230 1.941835 39 H 5.285144 3.541963 4.966325 11.529389 2.717360 40 H 7.564614 6.049104 5.785943 15.040493 4.718577 41 H 7.581932 5.288361 5.856426 13.996093 4.713669 42 H 6.386331 3.225862 2.150125 12.831787 4.018105 43 H 3.353033 7.361707 8.692832 7.728327 5.838067 44 H 7.104389 2.100426 2.150102 11.873592 4.966248 45 H 4.102478 8.320155 9.925592 5.627655 7.129272 46 H 2.456159 5.747385 7.888935 5.644797 4.820541 47 H 5.842589 9.707790 11.458137 3.488538 8.913219 48 H 4.847529 7.635338 9.765389 3.488565 7.219170 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075142 0.000000 15 C 1.508258 2.909455 3.877586 2.488723 0.000000 16 C 3.150297 3.095337 1.391945 3.818652 4.482308 17 C 3.573397 3.637195 1.393821 3.638627 4.925898 18 C 3.677314 4.447517 5.913078 4.281675 2.220235 19 C 4.428749 4.394620 2.447022 4.838504 5.817747 20 C 4.743184 4.798095 2.435651 4.690831 6.173755 21 C 4.908806 2.534344 3.634430 6.131023 5.437106 22 C 3.915861 4.591309 6.199819 4.752885 2.436930 23 C 5.063110 5.076349 2.789100 5.180215 6.522414 24 C 4.944727 5.565150 7.049309 5.337750 3.586704 25 C 5.647763 3.482865 4.230573 6.577859 6.158291 26 C 6.169480 6.707301 8.342661 6.602239 4.727625 27 C 5.224436 5.801280 7.058298 5.391880 4.123072 28 C 7.360382 7.830069 9.444378 7.679160 5.974445 29 C 6.585158 7.066664 8.326633 6.662316 5.506885 30 C 7.542000 7.989938 9.440524 7.708117 6.303168 31 C 8.921024 9.314631 10.743299 9.019298 7.718508 32 H 1.092440 2.818196 2.632067 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150934 2.584233 34 H 2.763593 1.088427 2.829344 4.234782 3.124224 35 H 2.166123 4.184940 3.545968 1.089664 2.747346 36 H 2.173305 4.243529 2.706243 1.091575 3.444016 37 H 2.164023 4.701771 4.015483 1.092057 2.717035 38 H 3.226266 2.421530 2.732429 3.781747 3.762089 39 H 3.769771 3.874665 2.128794 3.657342 4.961794 40 H 5.135177 5.076601 3.422168 5.610751 6.452101 41 H 5.629618 5.706792 3.420859 5.400969 7.035453 42 H 5.100021 2.872168 3.948742 6.410295 5.617541 43 H 4.949694 5.471046 7.202026 5.791722 3.495944 44 H 6.495764 4.466434 5.026145 7.293367 6.997883 45 H 6.352805 6.889967 8.610542 6.900638 4.854695 46 H 4.573722 5.193783 6.211204 4.641295 3.716931 47 H 8.298173 8.735631 10.428513 8.649627 6.869485 48 H 7.048103 7.490927 8.572894 6.996069 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635532 6.828714 0.000000 19 C 1.381782 2.781440 7.992496 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770544 4.311577 6.817347 4.527914 4.993315 22 C 6.655303 7.304540 1.365202 8.002879 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911149 7.809540 1.474491 9.261405 9.175920 25 C 4.891866 4.334083 7.260509 5.559536 5.060138 26 C 9.121500 9.165386 2.508653 10.484629 10.527539 27 C 8.106972 7.588393 2.483274 9.410387 8.960105 28 C 10.315338 10.158977 3.777490 11.671991 11.535154 29 C 9.426478 8.755983 3.761400 10.713389 10.118216 30 C 10.455538 9.979253 4.268880 11.779434 11.353158 31 C 11.804994 11.200675 5.702460 13.114958 12.565619 32 H 2.729749 3.852389 4.308330 3.955247 4.813358 33 H 4.129990 4.489636 3.627287 5.458382 5.741182 34 H 2.885645 4.120913 4.780918 4.156782 5.109396 35 H 4.551923 3.852947 4.097888 5.573281 5.002639 36 H 3.361499 3.016065 5.347732 4.144500 3.856227 37 H 4.532281 4.639146 4.297111 5.493860 5.581742 38 H 4.018290 2.897636 4.945040 5.073155 4.216859 39 H 3.347142 1.082491 6.631368 3.863881 2.145305 40 H 2.150119 3.863748 8.637158 1.082366 3.407048 41 H 3.833835 2.163779 8.934067 3.395327 1.083100 42 H 3.711090 4.810489 7.082684 4.396816 5.373117 43 H 7.574981 8.343806 2.209195 8.910936 9.590542 44 H 5.775763 4.881636 7.971012 6.339229 5.513381 45 H 9.244650 9.555651 2.738131 10.608514 10.890626 46 H 7.344164 6.628527 2.670667 8.604228 7.990021 47 H 11.246469 11.188682 4.651205 12.611109 12.563069 48 H 9.763948 8.836363 4.628264 10.997766 10.167157 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064782 8.843781 0.000000 24 C 7.802285 2.535993 9.801303 0.000000 25 C 2.091251 7.685073 5.607202 7.944928 0.000000 26 C 8.860735 3.022856 11.099301 1.399540 9.080810 27 C 7.936790 3.768115 9.760564 1.398756 7.720656 28 C 9.888711 4.404176 12.203760 2.419884 9.895900 29 C 9.067192 4.948843 10.994801 2.420110 8.659406 30 C 9.984991 5.207664 12.159768 2.794542 9.706812 31 C 11.210575 6.617583 13.435052 4.228139 10.781407 32 H 4.949345 4.215000 4.827112 5.691299 6.038677 33 H 3.193497 3.840117 6.118093 4.646311 3.874322 34 H 2.645577 4.612636 5.095261 6.041756 4.138876 35 H 6.409983 4.863142 5.732641 4.903169 6.530398 36 H 6.161582 5.777405 4.325838 6.400542 6.584978 37 H 7.010153 4.625230 5.933990 5.362631 7.595333 38 H 3.695424 5.686345 5.117752 5.629163 3.157134 39 H 4.696119 7.296700 3.367186 7.442494 4.277551 40 H 5.036503 8.496834 2.160048 9.970508 6.306269 41 H 5.777092 9.441137 2.140363 9.855001 5.525636 42 H 1.080579 6.939693 5.170014 8.183440 3.150172 43 H 7.619117 1.079313 9.814885 2.940431 8.493806 44 H 3.135821 8.508935 6.193691 8.515190 1.080719 45 H 9.031076 2.725888 11.340415 2.160181 9.479143 46 H 7.315854 4.032310 8.856804 2.142823 6.987105 47 H 10.750983 5.063623 13.193128 3.402070 10.820650 48 H 9.376401 5.889394 11.147970 3.402579 8.736856 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421402 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433597 32 H 6.806137 6.143108 8.073159 7.520612 8.388543 33 H 5.737151 4.932109 6.831340 6.168556 7.019930 34 H 7.075847 6.483990 8.289644 7.789200 8.607661 35 H 6.228334 4.705073 7.171110 5.889997 7.028789 36 H 7.682957 6.378104 8.743812 7.617257 8.718055 37 H 6.505462 5.571000 7.606705 6.820936 7.747081 38 H 6.959844 5.265360 7.809246 6.338693 7.541524 39 H 8.828309 7.042252 9.714186 8.117331 9.400682 40 H 11.134233 10.228517 12.370553 11.558871 12.568279 41 H 11.231743 9.510620 12.167566 10.591848 11.879306 42 H 9.171174 8.481501 10.279381 9.667306 10.508037 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651362 8.140481 10.355354 8.957743 10.039780 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339410 3.261691 0.000000 34 H 9.971744 2.607932 1.776995 0.000000 35 H 8.275544 3.056799 4.260231 4.741854 0.000000 36 H 10.002461 2.497682 4.720022 4.531791 1.773557 37 H 9.062145 2.474143 4.856483 4.875070 1.772129 38 H 8.709846 4.038314 2.607909 3.470404 3.481980 39 H 10.552867 4.316410 4.532601 4.583818 3.554047 40 H 13.930718 4.477541 6.132898 4.634446 6.440787 41 H 13.029255 5.793648 6.596469 6.109986 5.567838 42 H 11.779965 4.913406 3.572572 2.544426 6.844849 43 H 6.622371 5.148458 4.681885 5.396935 5.917517 44 H 11.016899 6.969714 4.771448 5.191001 7.127658 45 H 4.579728 6.834853 5.941150 7.096587 6.686548 46 H 4.594104 5.578117 4.441483 5.976112 3.856669 47 H 2.673828 8.949033 7.719867 9.129420 8.186937 48 H 2.673286 8.049714 6.655082 8.309802 6.110501 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816385 0.000000 39 H 3.172087 4.713899 2.411616 0.000000 40 H 4.945672 6.135941 6.050702 4.946158 0.000000 41 H 4.526607 6.290912 4.766490 2.496798 4.293169 42 H 6.431115 7.187115 4.525688 5.368888 4.686308 43 H 6.811405 5.584012 6.681924 8.357024 9.336745 44 H 7.267918 8.342357 3.680389 4.659995 7.120917 45 H 7.986556 6.708209 7.486708 9.330540 11.168718 46 H 5.554954 4.968878 4.350227 6.025491 9.475617 47 H 9.725735 8.515313 8.840201 10.770717 13.271286 48 H 7.866941 7.239303 6.419489 8.091037 11.901737 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485733 7.604722 0.000000 44 H 5.789358 4.165970 9.320111 0.000000 45 H 11.665536 9.218015 2.251058 10.132335 0.000000 46 H 8.494208 7.927772 4.779873 7.380562 4.288990 47 H 13.217120 11.093083 4.694034 11.287932 2.451716 48 H 10.537408 10.067818 6.327540 8.914797 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7724900736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3273 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000764 -0.000003533 -0.000002423 2 9 0.000000485 -0.000002517 -0.000000560 3 9 -0.000000416 0.000001668 0.000000437 4 8 -0.000000237 0.000001787 0.000000691 5 7 0.000000232 -0.000001143 0.000003486 6 7 -0.000000115 -0.000000227 -0.000001643 7 7 -0.000000226 0.000000498 0.000004345 8 7 0.000000136 -0.000001166 0.000006143 9 7 -0.000000720 0.000002449 -0.000000712 10 6 -0.000000173 0.000000159 0.000000178 11 6 0.000000170 -0.000000461 -0.000001768 12 6 0.000000226 -0.000001468 0.000001621 13 6 -0.000000298 0.000000458 0.000000415 14 6 -0.000000174 0.000001219 -0.000003149 15 6 0.000000513 -0.000001258 -0.000002055 16 6 0.000000245 -0.000000756 -0.000000121 17 6 -0.000000416 0.000002282 0.000000773 18 6 0.000000270 -0.000001471 -0.000001877 19 6 0.000000214 -0.000000451 0.000000059 20 6 -0.000000506 0.000002732 0.000000715 21 6 0.000000186 -0.000001946 0.000004639 22 6 0.000000676 -0.000003237 -0.000002370 23 6 -0.000000227 0.000001307 0.000000466 24 6 0.000000179 -0.000000583 -0.000001684 25 6 -0.000000272 0.000000458 0.000006067 26 6 0.000000382 -0.000001602 -0.000002055 27 6 -0.000000240 0.000001258 -0.000001182 28 6 0.000000127 -0.000000881 -0.000001601 29 6 -0.000000611 0.000002018 -0.000001010 30 6 -0.000000360 0.000000968 -0.000001185 31 6 0.000000337 0.000002063 -0.000001333 32 1 0.000000329 -0.000001489 -0.000002226 33 1 0.000000295 -0.000001645 0.000001619 34 1 0.000000491 -0.000002732 0.000001201 35 1 -0.000000379 0.000002305 -0.000002769 36 1 -0.000000282 0.000001793 -0.000003109 37 1 -0.000000049 0.000000799 -0.000004584 38 1 -0.000000418 0.000001766 0.000002070 39 1 -0.000000683 0.000003358 0.000000952 40 1 0.000000293 -0.000001547 -0.000000256 41 1 -0.000000822 0.000004077 0.000001073 42 1 0.000000554 -0.000003311 0.000004255 43 1 0.000000897 -0.000004337 -0.000002606 44 1 -0.000000445 0.000001426 0.000007078 45 1 0.000000642 -0.000002954 -0.000002623 46 1 -0.000000341 0.000001967 -0.000000798 47 1 0.000000398 -0.000001540 -0.000002165 48 1 -0.000000634 0.000003439 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007078 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000057 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -3.46D-11 DEPred=-5.69D-11 R= 6.07D-01 Trust test= 6.07D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.04381643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76121 0.23879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 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3.14096 D98 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01243 -0.00000 -0.00000 0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 -0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 -0.00000 -0.00000 0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.374339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737130 2.564715 2 9 0 -3.544766 -1.107348 1.738468 3 9 0 -7.011361 -1.099589 -1.401375 4 8 0 -0.866047 0.263463 -1.274711 5 7 0 -2.120230 2.042324 0.700316 6 7 0 1.542518 -1.025608 0.240065 7 7 0 -1.828626 2.733614 -0.426348 8 7 0 -3.467545 3.764086 0.718036 9 7 0 8.636011 0.981232 -1.648083 10 6 0 -1.556165 -0.220572 -0.145412 11 6 0 -0.890709 -1.571326 0.260452 12 6 0 -1.423937 0.804093 1.004470 13 6 0 -3.034907 -0.459612 -0.480259 14 6 0 -0.808313 -2.532576 -0.929263 15 6 0 0.475826 -1.395640 0.874096 16 6 0 -3.959171 -0.888780 0.467930 17 6 0 -3.520980 -0.258245 -1.770965 18 6 0 2.648805 -0.981825 1.064793 19 6 0 -5.295040 -1.111694 0.193913 20 6 0 -4.854989 -0.468470 -2.098782 21 6 0 -3.099333 2.671311 1.364254 22 6 0 2.405618 -1.334720 2.360980 23 6 0 -5.718588 -0.891558 -1.105046 24 6 0 3.945429 -0.568355 0.497402 25 6 0 -2.664396 3.753303 -0.371675 26 6 0 5.125005 -0.624036 1.248543 27 6 0 4.006327 -0.107684 -0.821913 28 6 0 6.332181 -0.226141 0.702693 29 6 0 5.208909 0.291840 -1.378928 30 6 0 6.379033 0.235024 -0.616879 31 6 0 7.627741 0.647696 -1.187521 32 1 0 -1.534396 -2.011861 1.025319 33 1 0 -0.367331 1.031220 1.152837 34 1 0 -1.840842 0.414376 1.931285 35 1 0 -0.152136 -2.126637 -1.698687 36 1 0 -1.796712 -2.698744 -1.361688 37 1 0 -0.410347 -3.496135 -0.604044 38 1 0 -1.061900 1.216674 -1.354027 39 1 0 -2.822840 0.065032 -2.532462 40 1 0 -5.975419 -1.444128 0.967275 41 1 0 -5.224053 -0.310129 -3.104678 42 1 0 -3.501585 2.306766 2.298573 43 1 0 3.091889 -1.375340 3.193024 44 1 0 -2.689542 4.510779 -1.142098 45 1 0 5.107718 -0.987259 2.269402 46 1 0 3.094596 -0.066104 -1.404050 47 1 0 7.240153 -0.273713 1.292425 48 1 0 5.246040 0.648945 -2.401587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418638 0.000000 3 F 8.739287 4.677174 0.000000 4 O 4.621168 4.258392 6.295939 0.000000 5 N 5.098873 3.609362 6.181576 2.939057 0.000000 6 N 2.557018 5.303993 8.710261 3.123689 4.799975 7 N 5.965178 4.731232 6.519576 2.783510 1.353620 8 N 7.173655 4.977762 6.380115 4.795122 2.186329 9 N 9.344852 12.814141 15.787050 9.536441 11.060634 10 C 3.868224 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073080 6.359763 2.392443 3.842351 12 C 3.690285 2.947927 6.374277 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913773 14 C 3.907553 4.078754 6.383898 2.817889 5.030543 15 C 1.746420 4.122549 7.830926 3.028303 4.311532 16 C 5.224227 1.354168 3.585332 3.732543 3.468007 17 C 6.263109 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231365 9.970690 4.402068 5.658800 19 C 6.523376 2.334337 2.343256 4.864554 4.503741 20 C 7.400924 4.104795 2.352579 4.138416 4.649510 21 C 5.974351 3.823180 6.096913 4.213008 1.339807 22 C 1.715954 5.987176 10.143475 5.145505 5.886045 23 C 7.484974 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611424 11.132781 5.194478 6.606742 25 C 7.101083 5.371562 6.595980 4.028463 2.091107 26 C 4.702331 8.697042 12.431395 6.561033 7.739732 27 C 4.972724 8.035788 11.077414 4.907423 6.668915 28 C 6.075435 9.970127 13.536622 7.480930 8.751525 29 C 6.288949 9.396952 12.299251 6.075916 7.816888 30 C 6.760022 10.287439 13.479588 7.274939 8.788562 31 C 8.189624 11.681888 14.744560 8.502921 10.026558 32 H 2.768340 2.316962 6.059557 3.303623 4.109165 33 H 3.302363 3.874600 7.430174 2.594447 2.073587 34 H 3.426763 2.292636 6.335060 3.354312 2.059989 35 H 4.375177 4.935881 6.942059 2.530217 5.197003 36 H 4.777773 3.898615 5.454488 3.106183 5.180178 37 H 3.805464 4.584566 7.067712 3.846041 5.941345 38 H 5.231109 4.596654 6.384623 0.976351 2.453994 39 H 6.480296 4.487371 4.492150 2.334599 3.854114 40 H 6.918742 2.572204 2.608139 5.835071 5.204718 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873665 3.460022 6.132813 4.887689 2.128966 43 H 2.451548 6.799466 11.102261 6.189635 6.712690 44 H 8.037868 6.371218 7.086718 4.624113 3.132391 45 H 4.431612 8.669590 12.663305 7.057684 7.992724 46 H 4.903115 7.418944 10.158665 3.976435 6.005684 47 H 6.773650 10.826281 14.527363 8.519931 9.660818 48 H 7.111389 9.874355 12.421823 6.227042 8.113276 6 7 8 9 10 6 N 0.000000 7 N 5.093178 0.000000 8 N 6.947687 2.248898 0.000000 9 N 7.609873 10.680454 12.642740 0.000000 10 C 3.224672 2.979996 4.502934 10.372213 0.000000 11 C 2.493755 4.459135 5.942733 10.045718 1.559517 12 C 3.568190 2.435994 3.608315 10.405286 1.545851 13 C 4.668194 3.413901 4.411656 11.817368 1.534908 14 C 3.027323 5.387646 7.030865 10.102416 2.553246 15 C 1.294894 4.904324 6.495945 8.865637 2.559135 16 C 5.508105 4.296591 4.685446 12.907869 2.568488 17 C 5.502008 3.690973 4.730446 12.220631 2.550360 18 C 1.380567 6.006278 7.749429 6.860024 4.441382 19 C 6.838255 5.214129 5.233322 14.207303 3.858552 20 C 6.834377 4.712670 5.270103 13.576151 3.841790 21 C 6.039685 2.196551 1.321868 12.233105 3.608802 22 C 2.310578 6.499950 7.949284 7.762347 4.818615 23 C 7.385861 5.360440 5.483232 14.486433 4.323990 24 C 2.459530 6.715357 8.588999 5.385711 5.549928 25 C 6.396119 1.319570 1.353749 11.705246 4.131713 26 C 3.743328 7.901395 9.662762 4.826437 6.836952 27 C 2.835620 6.502009 8.556916 4.827242 5.604616 28 C 4.877914 8.754064 10.580963 3.505928 7.933808 29 C 4.218914 7.509765 9.577818 3.506100 6.895676 30 C 5.071038 8.581662 10.544732 2.591169 7.962237 31 C 6.470541 9.713563 11.681114 1.157571 9.283534 32 H 3.325164 4.971261 6.098610 10.933566 2.140047 33 H 2.951477 2.743602 4.155591 9.429095 2.160037 34 H 4.047333 3.307181 3.916464 11.085921 2.190176 35 H 2.800513 5.296367 7.178656 9.321638 2.831438 36 H 4.063921 5.512386 6.991788 11.066434 2.771015 37 H 3.260323 6.391625 7.987813 10.147583 3.500365 38 H 3.788397 1.936380 4.070612 9.705224 1.941835 39 H 5.285144 3.541965 4.966325 11.529389 2.717360 40 H 7.564613 6.049100 5.785934 15.040491 4.718577 41 H 7.581932 5.288361 5.856423 13.996094 4.713669 42 H 6.386325 3.225862 2.150125 12.831772 4.018104 43 H 3.353033 7.361713 8.692838 7.728327 5.838069 44 H 7.104385 2.100426 2.150102 11.873579 4.966247 45 H 4.102479 8.320146 9.925581 5.627655 7.129269 46 H 2.456158 5.747385 7.888935 5.644798 4.820540 47 H 5.842590 9.707777 11.458121 3.488538 8.913215 48 H 4.847529 7.635333 9.765383 3.488565 7.219167 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075143 0.000000 15 C 1.508258 2.909455 3.877587 2.488723 0.000000 16 C 3.150298 3.095336 1.391945 3.818655 4.482308 17 C 3.573396 3.637195 1.393821 3.638627 4.925899 18 C 3.677314 4.447513 5.913077 4.281676 2.220235 19 C 4.428749 4.394619 2.447022 4.838507 5.817746 20 C 4.743184 4.798095 2.435651 4.690832 6.173755 21 C 4.908805 2.534344 3.634427 6.131022 5.437105 22 C 3.915861 4.591310 6.199820 4.752884 2.436930 23 C 5.063110 5.076349 2.789100 5.180217 6.522413 24 C 4.944727 5.565144 7.049308 5.337752 3.586704 25 C 5.647762 3.482865 4.230570 6.577858 6.158291 26 C 6.169481 6.707292 8.342659 6.602244 4.727625 27 C 5.224436 5.801275 7.058297 5.391881 4.123071 28 C 7.360383 7.830058 9.444375 7.679165 5.974445 29 C 6.585157 7.066657 8.326631 6.662318 5.506885 30 C 7.542000 7.989928 9.440522 7.708121 6.303168 31 C 8.921025 9.314621 10.743297 9.019304 7.718509 32 H 1.092440 2.818197 2.632066 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150933 2.584233 34 H 2.763593 1.088427 2.829345 4.234782 3.124221 35 H 2.166123 4.184939 3.545970 1.089664 2.747346 36 H 2.173305 4.243529 2.706243 1.091575 3.444016 37 H 2.164023 4.701771 4.015483 1.092057 2.717035 38 H 3.226266 2.421530 2.732428 3.781747 3.762090 39 H 3.769770 3.874666 2.128794 3.657340 4.961795 40 H 5.135178 5.076600 3.422168 5.610754 6.452100 41 H 5.629617 5.706792 3.420859 5.400969 7.035453 42 H 5.100020 2.872168 3.948739 6.410294 5.617539 43 H 4.949694 5.471049 7.202027 5.791720 3.495943 44 H 6.495764 4.466434 5.026141 7.293365 6.997884 45 H 6.352806 6.889957 8.610540 6.900644 4.854696 46 H 4.573721 5.193781 6.211204 4.641294 3.716931 47 H 8.298173 8.735619 10.428510 8.649633 6.869486 48 H 7.048102 7.490921 8.572892 6.996071 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635530 6.828714 0.000000 19 C 1.381782 2.781440 7.992495 0.000000 20 C 2.750847 1.389691 8.159576 2.421535 0.000000 21 C 3.770539 4.311575 6.817344 4.527908 4.993313 22 C 6.655302 7.304541 1.365202 8.002877 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911147 7.809540 1.474491 9.261403 9.175920 25 C 4.891861 4.334081 7.260508 5.559529 5.060135 26 C 9.121497 9.165385 2.508653 10.484626 10.527539 27 C 8.106971 7.588394 2.483274 9.410386 8.960106 28 C 10.315335 10.158976 3.777490 11.671988 11.535153 29 C 9.426476 8.755983 3.761400 10.713388 10.118217 30 C 10.455535 9.979252 4.268881 11.779431 11.353158 31 C 11.804991 11.200675 5.702461 13.114956 12.565619 32 H 2.729749 3.852387 4.308330 3.955247 4.813356 33 H 4.129989 4.489636 3.627283 5.458381 5.741182 34 H 2.885644 4.120914 4.780912 4.156782 5.109397 35 H 4.551927 3.852950 4.097888 5.573285 5.002642 36 H 3.361503 3.016064 5.347733 4.144505 3.856227 37 H 4.532282 4.639145 4.297114 5.493862 5.581742 38 H 4.018289 2.897636 4.945040 5.073154 4.216859 39 H 3.347142 1.082491 6.631369 3.863881 2.145306 40 H 2.150119 3.863748 8.637157 1.082366 3.407048 41 H 3.833835 2.163779 8.934067 3.395327 1.083100 42 H 3.711085 4.810488 7.082679 4.396810 5.373115 43 H 7.574981 8.343807 2.209195 8.910934 9.590542 44 H 5.775758 4.881634 7.971011 6.339222 5.513377 45 H 9.244646 9.555650 2.738132 10.608511 10.890625 46 H 7.344164 6.628529 2.670667 8.604228 7.990023 47 H 11.246464 11.188681 4.651206 12.611106 12.563068 48 H 9.763946 8.836363 4.628265 10.997765 10.167158 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064777 8.843780 0.000000 24 C 7.802278 2.535993 9.801302 0.000000 25 C 2.091251 7.685077 5.607196 7.944923 0.000000 26 C 8.860724 3.022855 11.099300 1.399540 9.080801 27 C 7.936785 3.768116 9.760564 1.398756 7.720653 28 C 9.888698 4.404175 12.203759 2.419884 9.895889 29 C 9.067184 4.948844 10.994800 2.420110 8.659400 30 C 9.984979 5.207664 12.159767 2.794542 9.706802 31 C 11.210562 6.617583 13.435052 4.228140 10.781395 32 H 4.949343 4.214999 4.827110 5.691300 6.038675 33 H 3.193498 3.840120 6.118093 4.646303 3.874323 34 H 2.645577 4.612634 5.095261 6.041747 4.138876 35 H 6.409983 4.863140 5.732645 4.903171 6.530398 36 H 6.161580 5.777404 4.325841 6.400544 6.584976 37 H 7.010152 4.625229 5.933991 5.362636 7.595332 38 H 3.695424 5.686349 5.117751 5.629161 3.157134 39 H 4.696120 7.296701 3.367186 7.442494 4.277551 40 H 5.036496 8.496832 2.160048 9.970506 6.306262 41 H 5.777091 9.441138 2.140363 9.855002 5.525634 42 H 1.080579 6.939694 5.170009 8.183432 3.150171 43 H 7.619121 1.079313 9.814885 2.940431 8.493813 44 H 3.135821 8.508940 6.193685 8.515187 1.080719 45 H 9.031064 2.725887 11.340413 2.160181 9.479133 46 H 7.315853 4.032310 8.856805 2.142823 6.987106 47 H 10.750967 5.063623 13.193126 3.402070 10.820636 48 H 9.376395 5.889395 11.147970 3.402579 8.736851 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806137 6.143108 8.073160 7.520612 8.388544 33 H 5.737141 4.932102 6.831328 6.168547 7.019918 34 H 7.075836 6.483983 8.289632 7.789192 8.607651 35 H 6.228338 4.705074 7.171114 5.889998 7.028792 36 H 7.682961 6.378104 8.743817 7.617258 8.718059 37 H 6.505471 5.571003 7.606715 6.820941 7.747089 38 H 6.959840 5.265358 7.809241 6.338689 7.541519 39 H 8.828309 7.042253 9.714186 8.117331 9.400682 40 H 11.134230 10.228516 12.370550 11.558869 12.568277 41 H 11.231744 9.510621 12.167566 10.591849 11.879307 42 H 9.171162 8.481495 10.279368 9.667298 10.508025 43 H 2.911876 4.308465 4.245221 5.306978 5.283365 44 H 9.651354 8.140479 10.355344 8.957738 10.039771 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339397 3.261693 0.000000 34 H 9.971733 2.607932 1.776995 0.000000 35 H 8.275549 3.056799 4.260230 4.741853 0.000000 36 H 10.002466 2.497683 4.720021 4.531792 1.773557 37 H 9.062155 2.474142 4.856483 4.875070 1.772129 38 H 8.709840 4.038314 2.607908 3.470404 3.481981 39 H 10.552867 4.316408 4.532601 4.583819 3.554047 40 H 13.930716 4.477541 6.132897 4.634445 6.440791 41 H 13.029257 5.793646 6.596469 6.109987 5.567841 42 H 11.779952 4.913405 3.572573 2.544427 6.844849 43 H 6.622372 5.148458 4.681890 5.396935 5.917515 44 H 11.016887 6.969712 4.771449 5.191001 7.127658 45 H 4.579729 6.834854 5.941139 7.096576 6.686552 46 H 4.594105 5.578116 4.441479 5.976108 3.856667 47 H 2.673828 8.949034 7.719854 9.129407 8.186942 48 H 2.673286 8.049713 6.655073 8.309795 6.110502 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983780 4.816385 0.000000 39 H 3.172083 4.713897 2.411617 0.000000 40 H 4.945677 6.135943 6.050701 4.946158 0.000000 41 H 4.526606 6.290911 4.766490 2.496798 4.293169 42 H 6.431114 7.187113 4.525688 5.368889 4.686300 43 H 6.811404 5.584009 6.681929 8.357026 9.336743 44 H 7.267915 8.342356 3.680389 4.659995 7.120910 45 H 7.986561 6.708219 7.486704 9.330539 11.168715 46 H 5.554952 4.968878 4.350228 6.025493 9.475617 47 H 9.725740 8.515325 8.840195 10.770717 13.271282 48 H 7.866942 7.239307 6.419486 8.091038 11.901736 41 42 43 44 45 41 H 0.000000 42 H 6.245811 0.000000 43 H 10.485734 7.604725 0.000000 44 H 5.789355 4.165970 9.320119 0.000000 45 H 11.665536 9.218001 2.251055 10.132325 0.000000 46 H 8.494210 7.927770 4.779874 7.380565 4.288990 47 H 13.217121 11.093067 4.694033 11.287919 2.451716 48 H 10.537410 10.067811 6.327541 8.914793 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626627 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7727557943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3541 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2599. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2981 283. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000686 -0.000003510 -0.000002354 2 9 0.000000506 -0.000002553 -0.000000420 3 9 -0.000000284 0.000001664 0.000000467 4 8 -0.000000320 0.000001691 0.000000734 5 7 0.000000188 -0.000000926 0.000003361 6 7 0.000000068 -0.000000447 -0.000001662 7 7 -0.000000258 0.000000455 0.000004500 8 7 -0.000000002 -0.000001109 0.000006302 9 7 -0.000000389 0.000002486 -0.000000881 10 6 -0.000000004 0.000000106 0.000000257 11 6 0.000000112 -0.000000442 -0.000001833 12 6 0.000000217 -0.000001463 0.000001621 13 6 0.000000031 0.000000572 0.000000286 14 6 -0.000000174 0.000001260 -0.000003118 15 6 0.000000293 -0.000001171 -0.000002068 16 6 0.000000232 -0.000000807 0.000000058 17 6 -0.000000541 0.000002320 0.000000572 18 6 0.000000471 -0.000001336 -0.000001937 19 6 -0.000000121 -0.000000511 -0.000000138 20 6 -0.000000506 0.000002715 0.000000786 21 6 0.000000252 -0.000002070 0.000004635 22 6 0.000000663 -0.000003182 -0.000002436 23 6 -0.000000277 0.000001290 0.000000485 24 6 0.000000124 -0.000000574 -0.000001708 25 6 -0.000000096 0.000000331 0.000005931 26 6 0.000000288 -0.000001566 -0.000002163 27 6 -0.000000184 0.000001223 -0.000001026 28 6 0.000000228 -0.000000779 -0.000001985 29 6 -0.000000338 0.000002030 -0.000000836 30 6 -0.000000129 0.000001008 -0.000001236 31 6 -0.000000539 0.000001830 -0.000000925 32 1 0.000000336 -0.000001488 -0.000002232 33 1 0.000000269 -0.000001644 0.000001630 34 1 0.000000501 -0.000002738 0.000001193 35 1 -0.000000387 0.000002299 -0.000002774 36 1 -0.000000280 0.000001781 -0.000003114 37 1 -0.000000037 0.000000786 -0.000004593 38 1 -0.000000428 0.000001804 0.000002067 39 1 -0.000000684 0.000003387 0.000000973 40 1 0.000000341 -0.000001564 -0.000000261 41 1 -0.000000804 0.000004080 0.000001100 42 1 0.000000549 -0.000003298 0.000004236 43 1 0.000000903 -0.000004317 -0.000002575 44 1 -0.000000463 0.000001496 0.000007041 45 1 0.000000655 -0.000003005 -0.000002585 46 1 -0.000000360 0.000002036 -0.000000798 47 1 0.000000353 -0.000001607 -0.000002192 48 1 -0.000000660 0.000003458 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007041 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000048 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 1.14D-11 DEPred=-5.37D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.92133739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 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2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13183 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81662 -0.00000 0.00000 -0.00001 -0.00001 -2.81663 D6 -0.73525 -0.00000 0.00000 -0.00001 -0.00001 -0.73526 D7 1.38509 0.00000 0.00000 -0.00001 -0.00001 1.38508 D8 3.11692 0.00000 0.00000 0.00000 0.00000 3.11693 D9 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 -0.00000 0.00000 0.00001 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.189618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737055 2.564738 2 9 0 -3.544779 -1.107367 1.738455 3 9 0 -7.011339 -1.099641 -1.401428 4 8 0 -0.866043 0.263493 -1.274687 5 7 0 -2.120269 2.042332 0.700335 6 7 0 1.542526 -1.025595 0.240070 7 7 0 -1.828666 2.733629 -0.426325 8 7 0 -3.467594 3.764086 0.718058 9 7 0 8.636038 0.981133 -1.648125 10 6 0 -1.556169 -0.220555 -0.145398 11 6 0 -0.890702 -1.571303 0.260467 12 6 0 -1.423966 0.804107 1.004491 13 6 0 -3.034904 -0.459611 -0.480263 14 6 0 -0.808300 -2.532553 -0.929247 15 6 0 0.475832 -1.395605 0.874109 16 6 0 -3.959173 -0.888797 0.467913 17 6 0 -3.520966 -0.258242 -1.770973 18 6 0 2.648813 -0.981796 1.064799 19 6 0 -5.295036 -1.111730 0.193880 20 6 0 -4.854969 -0.468485 -2.098806 21 6 0 -3.099376 2.671312 1.364274 22 6 0 2.405622 -1.334654 2.360995 23 6 0 -5.718572 -0.891592 -1.105082 24 6 0 3.945440 -0.568350 0.497398 25 6 0 -2.664442 3.753312 -0.371652 26 6 0 5.125023 -0.624071 1.248525 27 6 0 4.006335 -0.107665 -0.821912 28 6 0 6.332203 -0.226201 0.702666 29 6 0 5.208921 0.291835 -1.378935 30 6 0 6.379052 0.234979 -0.616900 31 6 0 7.627765 0.647623 -1.187553 32 1 0 -1.534385 -2.011843 1.025334 33 1 0 -0.367364 1.031245 1.152870 34 1 0 -1.840877 0.414383 1.931299 35 1 0 -0.152135 -2.126605 -1.698678 36 1 0 -1.796700 -2.698738 -1.361665 37 1 0 -0.410316 -3.496105 -0.604031 38 1 0 -1.061912 1.216702 -1.354005 39 1 0 -2.822823 0.065049 -2.532461 40 1 0 -5.975417 -1.444179 0.967233 41 1 0 -5.224023 -0.310143 -3.104705 42 1 0 -3.501627 2.306762 2.298591 43 1 0 3.091891 -1.375253 3.193042 44 1 0 -2.689593 4.510791 -1.142071 45 1 0 5.107738 -0.987310 2.269379 46 1 0 3.094599 -0.066054 -1.404038 47 1 0 7.240181 -0.273807 1.292387 48 1 0 5.246049 0.648953 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621146 4.258392 6.295940 0.000000 5 N 5.098848 3.609367 6.181583 2.939058 0.000000 6 N 2.557018 5.304009 8.710259 3.123691 4.800010 7 N 5.965151 4.731233 6.519577 2.783510 1.353619 8 N 7.173628 4.977774 6.380141 4.795128 2.186329 9 N 9.344852 12.814174 15.787048 9.536457 11.060721 10 C 3.868212 2.879220 5.666505 1.409209 2.480752 11 C 2.833561 3.073077 6.359760 2.392442 3.842353 12 C 3.690262 2.947929 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131612 2.420320 2.913775 14 C 3.907566 4.078738 6.383877 2.817896 5.030545 15 C 1.746421 4.122558 7.830926 3.028293 4.311537 16 C 5.224231 1.354168 3.585333 3.732543 3.468012 17 C 6.263105 3.610770 3.609324 2.750840 3.655401 18 C 2.534896 6.231385 9.970692 4.402063 5.658828 19 C 6.523384 2.334337 2.343256 4.864555 4.503748 20 C 7.400923 4.104794 2.352578 4.138416 4.649513 21 C 5.974325 3.823194 6.096938 4.213013 1.339807 22 C 1.715954 5.987193 10.143481 5.145488 5.886044 23 C 7.484979 3.585755 1.342517 4.990994 4.981488 24 C 3.981276 7.611448 11.132781 5.194480 6.606790 25 C 7.101054 5.371568 6.595991 4.028467 2.091107 26 C 4.702330 8.697072 12.431399 6.561039 7.739798 27 C 4.972724 8.035807 11.077409 4.907427 6.668958 28 C 6.075434 9.970159 13.536625 7.480941 8.751602 29 C 6.288948 9.396975 12.299246 6.075925 7.816945 30 C 6.760021 10.287468 13.479587 7.274950 8.788634 31 C 8.189623 11.681919 14.744559 8.502936 10.026639 32 H 2.768343 2.316959 6.059563 3.303624 4.109163 33 H 3.302328 3.874601 7.430176 2.594447 2.073587 34 H 3.426749 2.292638 6.335062 3.354312 2.059989 35 H 4.375194 4.935864 6.942023 2.530218 5.197004 36 H 4.777781 3.898587 5.454462 3.106204 5.180182 37 H 3.805484 4.584557 7.067700 3.846043 5.941347 38 H 5.231087 4.596654 6.384620 0.976351 2.453996 39 H 6.480288 4.487372 4.492149 2.334602 3.854115 40 H 6.918752 2.572203 2.608140 5.835071 5.204725 41 H 8.358690 5.187642 2.592095 4.761304 5.444792 42 H 5.873643 3.460042 6.132846 4.887695 2.128966 43 H 2.451548 6.799483 11.102269 6.189615 6.712681 44 H 8.037839 6.371223 7.086727 4.624117 3.132392 45 H 4.431611 8.669622 12.663312 7.057689 7.992792 46 H 4.903116 7.418958 10.158656 3.976433 6.005708 47 H 6.773649 10.826317 14.527369 8.519943 9.660903 48 H 7.111388 9.874375 12.421814 6.227051 8.113328 6 7 8 9 10 6 N 0.000000 7 N 5.093210 0.000000 8 N 6.947721 2.248898 0.000000 9 N 7.609872 10.680546 12.642846 0.000000 10 C 3.224684 2.979996 4.502940 10.372239 0.000000 11 C 2.493755 4.459136 5.942738 10.045717 1.559517 12 C 3.568225 2.435995 3.608315 10.405354 1.545851 13 C 4.668200 3.413898 4.411668 11.817384 1.534907 14 C 3.027310 5.387648 7.030870 10.102391 2.553246 15 C 1.294893 4.904326 6.495951 8.865637 2.559134 16 C 5.508114 4.296591 4.685461 12.907889 2.568487 17 C 5.502007 3.690968 4.730460 12.220634 2.550361 18 C 1.380568 6.006301 7.749456 6.860023 4.441390 19 C 6.838260 5.214130 5.233344 14.207318 3.858552 20 C 6.834373 4.712667 5.270122 13.576148 3.841790 21 C 6.039720 2.196550 1.321868 12.233201 3.608808 22 C 2.310578 6.499944 7.949280 7.762345 4.818611 23 C 7.385861 5.360439 5.483255 14.486437 4.323989 24 C 2.459530 6.715402 8.589049 5.385711 5.549942 25 C 6.396150 1.319570 1.353749 11.705350 4.131716 26 C 3.743325 7.901459 9.662835 4.826437 6.836971 27 C 2.835623 6.502052 8.556961 4.827242 5.604629 28 C 4.877912 8.754141 10.581051 3.505928 7.933830 29 C 4.218916 7.509824 9.577882 3.506099 6.895694 30 C 5.071038 8.581737 10.544817 2.591169 7.962259 31 C 6.470540 9.713648 11.681211 1.157571 9.283558 32 H 3.325162 4.971259 6.098613 10.933563 2.140047 33 H 2.951521 2.743606 4.155588 9.429175 2.160037 34 H 4.047371 3.307180 3.916462 11.085993 2.190177 35 H 2.800508 5.296368 7.178658 9.321620 2.831434 36 H 4.063913 5.512394 6.991798 11.066415 2.771020 37 H 3.260294 6.391626 7.987819 10.147528 3.500365 38 H 3.788412 1.936381 4.070617 9.705268 1.941836 39 H 5.285141 3.541959 4.966335 11.529387 2.717361 40 H 7.564618 6.049102 5.785957 15.040508 4.718576 41 H 7.581925 5.288357 5.856442 13.996083 4.713669 42 H 6.386360 3.225862 2.150125 12.831866 4.018111 43 H 3.353033 7.361698 8.692824 7.728326 5.838062 44 H 7.104415 2.100427 2.150101 11.873689 4.966250 45 H 4.102474 8.320211 9.925658 5.627656 7.129286 46 H 2.456164 5.747407 7.888957 5.644797 4.820549 47 H 5.842587 9.707864 11.458223 3.488539 8.913239 48 H 4.847532 7.635387 9.765441 3.488564 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531735 3.905341 3.075134 0.000000 15 C 1.508258 2.909461 3.877587 2.488723 0.000000 16 C 3.150295 3.095337 1.391945 3.818638 4.482312 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677314 4.447541 5.913082 4.281670 2.220236 19 C 4.428746 4.394622 2.447023 4.838487 5.817750 20 C 4.743183 4.798095 2.435651 4.690819 6.173752 21 C 4.908809 2.534344 3.634439 6.131027 5.437112 22 C 3.915861 4.591312 6.199820 4.752888 2.436930 23 C 5.063108 5.076350 2.789100 5.180198 6.522413 24 C 4.944727 5.565187 7.049316 5.337738 3.586703 25 C 5.647764 3.482866 4.230574 6.577863 6.158294 26 C 6.169477 6.707347 8.342671 6.602220 4.727623 27 C 5.224438 5.801314 7.058303 5.391875 4.123073 28 C 7.360380 7.830121 9.444390 7.679139 5.974444 29 C 6.585159 7.066706 8.326640 6.662307 5.506886 30 C 7.541999 7.989988 9.440535 7.708101 6.303167 31 C 8.921024 9.314686 10.743311 9.019280 7.718508 32 H 1.092440 2.818191 2.632072 2.149122 2.107983 33 H 2.800628 1.090878 3.464901 4.150939 2.584238 34 H 2.763595 1.088427 2.829345 4.234781 3.124235 35 H 2.166123 4.184943 3.545950 1.089664 2.747351 36 H 2.173305 4.243530 2.706236 1.091575 3.444016 37 H 2.164023 4.701772 4.015481 1.092057 2.717031 38 H 3.226267 2.421532 2.732425 3.781752 3.762086 39 H 3.769773 3.874666 2.128795 3.657341 4.961790 40 H 5.135173 5.076602 3.422168 5.610731 6.452104 41 H 5.629616 5.706792 3.420859 5.400957 7.035449 42 H 5.100025 2.872167 3.948756 6.410298 5.617548 43 H 4.949695 5.471045 7.202027 5.791727 3.495944 44 H 6.495766 4.466435 5.026144 7.293371 6.997886 45 H 6.352800 6.890013 8.610553 6.900615 4.854692 46 H 4.573727 5.193806 6.211205 4.641300 3.716935 47 H 8.298169 8.735687 10.428527 8.649603 6.869483 48 H 7.048106 7.490966 8.572899 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828712 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159573 2.421534 0.000000 21 C 3.770556 4.311589 6.817372 4.527930 4.993331 22 C 6.655310 7.304537 1.365201 8.002887 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911161 7.809539 1.474491 9.261413 9.175916 25 C 4.891868 4.334085 7.260531 5.559539 5.060141 26 C 9.121515 9.165387 2.508652 10.484641 10.527538 27 C 8.106981 7.588389 2.483274 9.410392 8.960098 28 C 10.315356 10.158979 3.777489 11.672005 11.535153 29 C 9.426489 8.755981 3.761400 10.713396 10.118210 30 C 10.455553 9.979254 4.268880 11.779444 11.353155 31 C 11.805011 11.200677 5.702460 13.114970 12.565616 32 H 2.729752 3.852396 4.308329 3.955251 4.813365 33 H 4.129990 4.489636 3.627315 5.458383 5.741182 34 H 2.885646 4.120914 4.780947 4.156784 5.109398 35 H 4.551903 3.852925 4.097890 5.573255 5.002610 36 H 3.361478 3.016065 5.347729 4.144474 3.856218 37 H 4.532274 4.639144 4.297094 5.493851 5.581736 38 H 4.018287 2.897632 4.945046 5.073153 4.216855 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833834 2.163779 8.934060 3.395327 1.083100 42 H 3.711109 4.810506 7.082709 4.396841 5.373139 43 H 7.574989 8.343802 2.209195 8.910946 9.590540 44 H 5.775763 4.881636 7.971033 6.339230 5.513382 45 H 9.244667 9.555654 2.738130 10.608529 10.890627 46 H 7.344168 6.628520 2.670668 8.604229 7.990011 47 H 11.246488 11.188686 4.651204 12.611125 12.563070 48 H 9.763956 8.836359 4.628264 10.997770 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064799 8.843784 0.000000 24 C 7.802328 2.535992 9.801304 0.000000 25 C 2.091251 7.685070 5.607206 7.944970 0.000000 26 C 8.860795 3.022856 11.099306 1.399540 9.080871 27 C 7.936829 3.768114 9.760561 1.398756 7.720696 28 C 9.888781 4.404176 12.203765 2.419884 9.895974 29 C 9.067244 4.948842 10.994799 2.420110 8.659462 30 C 9.985058 5.207664 12.159770 2.794542 9.706884 31 C 11.210651 6.617582 13.435055 4.228140 10.781490 32 H 4.949345 4.215000 4.827117 5.691298 6.038676 33 H 3.193494 3.840116 6.118094 4.646356 3.874323 34 H 2.645575 4.612648 5.095262 6.041796 4.138875 35 H 6.409985 4.863152 5.732612 4.903166 6.530399 36 H 6.161586 5.777406 4.325818 6.400534 6.584986 37 H 7.010158 4.625230 5.933981 5.362602 7.595336 38 H 3.695429 5.686337 5.117749 5.629180 3.157137 39 H 4.696130 7.296692 3.367186 7.442488 4.277553 40 H 5.036519 8.496845 2.160049 9.970518 6.306273 41 H 5.777108 9.441132 2.140363 9.854992 5.525640 42 H 1.080579 6.939696 5.170039 8.183481 3.150172 43 H 7.619112 1.079313 9.814890 2.940431 8.493797 44 H 3.135821 8.508931 6.193692 8.515233 1.080719 45 H 9.031138 2.725890 11.340421 2.160181 9.479205 46 H 7.315877 4.032309 8.856798 2.142823 6.987126 47 H 10.751062 5.063623 13.193134 3.402070 10.820733 48 H 9.376449 5.889392 11.147966 3.402579 8.736908 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737206 4.932153 6.831402 6.168608 7.019990 34 H 7.075898 6.484026 8.289700 7.789244 8.607714 35 H 6.228323 4.705073 7.171097 5.889993 7.028779 36 H 7.682940 6.378104 8.743795 7.617253 8.718044 37 H 6.505422 5.570979 7.606661 6.820908 7.747042 38 H 6.959868 5.265377 7.809276 6.338717 7.541554 39 H 8.828307 7.042245 9.714184 8.117325 9.400679 40 H 11.134248 10.228523 12.370569 11.558879 12.568292 41 H 11.231737 9.510608 12.167558 10.591835 11.879296 42 H 9.171232 8.481538 10.279450 9.667356 10.508101 43 H 2.911880 4.308461 4.245223 5.306974 5.283364 44 H 9.651423 8.140521 10.355431 8.957801 10.039855 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339475 3.261684 0.000000 34 H 9.971801 2.607926 1.776995 0.000000 35 H 8.275532 3.056799 4.260242 4.741856 0.000000 36 H 10.002448 2.497678 4.720027 4.531786 1.773557 37 H 9.062103 2.474146 4.856485 4.875071 1.772128 38 H 8.709881 4.038314 2.607913 3.470407 3.481981 39 H 10.552865 4.316418 4.532602 4.583820 3.554029 40 H 13.930732 4.477542 6.132898 4.634447 6.440761 41 H 13.029245 5.793654 6.596469 6.109987 5.567808 42 H 11.780038 4.913407 3.572565 2.544424 6.844852 43 H 6.622370 5.148459 4.681878 5.396943 5.917530 44 H 11.016987 6.969713 4.771451 5.191000 7.127659 45 H 4.579729 6.834846 5.941204 7.096640 6.686534 46 H 4.594104 5.578121 4.441513 5.976138 3.856679 47 H 2.673828 8.949027 7.719933 9.129481 8.186921 48 H 2.673286 8.049716 6.655130 8.309842 6.110500 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816387 0.000000 39 H 3.172099 4.713901 2.411612 0.000000 40 H 4.945641 6.135929 6.050700 4.946158 0.000000 41 H 4.526601 6.290906 4.766485 2.496797 4.293170 42 H 6.431118 7.187119 4.525693 5.368903 4.686332 43 H 6.811408 5.584015 6.681911 8.357015 9.336758 44 H 7.267929 8.342360 3.680392 4.659995 7.120918 45 H 7.986534 6.708163 7.486732 9.330538 11.168735 46 H 5.554964 4.968872 4.350235 6.025480 9.475619 47 H 9.725713 8.515263 8.840234 10.770717 13.271305 48 H 7.866943 7.239281 6.419513 8.091030 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245835 0.000000 43 H 10.485728 7.604719 0.000000 44 H 5.789359 4.165970 9.320100 0.000000 45 H 11.665531 9.218076 2.251065 10.132397 0.000000 46 H 8.494193 7.927794 4.779870 7.380583 4.288990 47 H 13.217114 11.093161 4.694037 11.288019 2.451716 48 H 10.537393 10.067863 6.327536 8.914852 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7711722380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3550 3008. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000658 -0.000003366 -0.000002561 2 9 0.000000388 -0.000002494 -0.000000760 3 9 -0.000000254 0.000001692 0.000000553 4 8 -0.000000372 0.000001680 0.000000712 5 7 0.000000349 -0.000001365 0.000003769 6 7 0.000000169 0.000000119 -0.000001664 7 7 -0.000000051 0.000000239 0.000003953 8 7 0.000000264 -0.000001164 0.000006076 9 7 -0.000000479 0.000002600 -0.000000804 10 6 -0.000000130 0.000000417 0.000000135 11 6 0.000000081 -0.000000438 -0.000001575 12 6 0.000000292 -0.000001193 0.000001643 13 6 -0.000000405 0.000000505 0.000000063 14 6 -0.000000068 0.000001047 -0.000003358 15 6 0.000000579 -0.000001639 -0.000001831 16 6 -0.000000043 -0.000000893 0.000000251 17 6 -0.000000365 0.000002247 0.000000847 18 6 -0.000000336 -0.000001598 -0.000002223 19 6 0.000000734 -0.000000409 0.000000444 20 6 -0.000000518 0.000002710 0.000000790 21 6 0.000000056 -0.000001977 0.000004533 22 6 0.000000844 -0.000003391 -0.000002095 23 6 -0.000000565 0.000001345 -0.000000021 24 6 0.000000356 -0.000000533 -0.000001658 25 6 -0.000000580 0.000000667 0.000006455 26 6 0.000000577 -0.000001688 -0.000001956 27 6 -0.000000278 0.000001378 -0.000001411 28 6 0.000000123 -0.000000902 -0.000001460 29 6 -0.000000490 0.000001988 -0.000000914 30 6 -0.000000167 0.000001141 -0.000001474 31 6 -0.000000231 0.000001767 -0.000001079 32 1 0.000000342 -0.000001389 -0.000002266 33 1 0.000000343 -0.000001666 0.000001648 34 1 0.000000527 -0.000002782 0.000001094 35 1 -0.000000370 0.000002350 -0.000002739 36 1 -0.000000233 0.000001827 -0.000003086 37 1 -0.000000105 0.000000848 -0.000004534 38 1 -0.000000395 0.000001743 0.000002187 39 1 -0.000000601 0.000003364 0.000001020 40 1 0.000000190 -0.000001557 -0.000000308 41 1 -0.000000887 0.000004076 0.000001060 42 1 0.000000533 -0.000003298 0.000004192 43 1 0.000000914 -0.000004319 -0.000002645 44 1 -0.000000365 0.000001379 0.000007015 45 1 0.000000600 -0.000002907 -0.000002676 46 1 -0.000000355 0.000001921 -0.000000739 47 1 0.000000377 -0.000001505 -0.000002200 48 1 -0.000000654 0.000003421 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000001928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000097 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.73D-11 DEPred=-2.19D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.32558461D-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: 0.39978 0.60022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 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 0.000023 0.000004 NO Predicted change in Energy=-3.150406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737097 2.564726 2 9 0 -3.544772 -1.107356 1.738462 3 9 0 -7.011350 -1.099610 -1.401400 4 8 0 -0.866044 0.263476 -1.274699 5 7 0 -2.120247 2.042327 0.700325 6 7 0 1.542521 -1.025602 0.240068 7 7 0 -1.828642 2.733621 -0.426336 8 7 0 -3.467570 3.764083 0.718044 9 7 0 8.636022 0.981190 -1.648103 10 6 0 -1.556166 -0.220564 -0.145405 11 6 0 -0.890706 -1.571315 0.260460 12 6 0 -1.423949 0.804099 1.004481 13 6 0 -3.034905 -0.459611 -0.480261 14 6 0 -0.808308 -2.532567 -0.929254 15 6 0 0.475829 -1.395625 0.874103 16 6 0 -3.959172 -0.888786 0.467922 17 6 0 -3.520972 -0.258242 -1.770968 18 6 0 2.648809 -0.981813 1.064796 19 6 0 -5.295038 -1.111708 0.193897 20 6 0 -4.854979 -0.468475 -2.098793 21 6 0 -3.099355 2.671309 1.364262 22 6 0 2.405620 -1.334692 2.360987 23 6 0 -5.718580 -0.891571 -1.105063 24 6 0 3.945434 -0.568353 0.497400 25 6 0 -2.664417 3.753305 -0.371665 26 6 0 5.125013 -0.624051 1.248534 27 6 0 4.006330 -0.107676 -0.821913 28 6 0 6.332190 -0.226167 0.702680 29 6 0 5.208914 0.291838 -1.378932 30 6 0 6.379041 0.235004 -0.616890 31 6 0 7.627751 0.647664 -1.187536 32 1 0 -1.534392 -2.011852 1.025327 33 1 0 -0.367345 1.031231 1.152853 34 1 0 -1.840857 0.414379 1.931292 35 1 0 -0.152135 -2.126625 -1.698681 36 1 0 -1.796707 -2.698740 -1.361677 37 1 0 -0.410336 -3.496123 -0.604036 38 1 0 -1.061903 1.216686 -1.354016 39 1 0 -2.822830 0.065041 -2.532461 40 1 0 -5.975419 -1.444149 0.967255 41 1 0 -5.224038 -0.310134 -3.104691 42 1 0 -3.501608 2.306760 2.298578 43 1 0 3.091891 -1.375303 3.193031 44 1 0 -2.689565 4.510783 -1.142086 45 1 0 5.107727 -0.987281 2.269392 46 1 0 3.094597 -0.066082 -1.404045 47 1 0 7.240165 -0.273754 1.292408 48 1 0 5.246043 0.648948 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739291 4.677175 0.000000 4 O 4.621158 4.258392 6.295939 0.000000 5 N 5.098862 3.609363 6.181578 2.939057 0.000000 6 N 2.557018 5.304000 8.710259 3.123688 4.799989 7 N 5.965166 4.731232 6.519576 2.783510 1.353620 8 N 7.173644 4.977763 6.380120 4.795123 2.186329 9 N 9.344852 12.814156 15.787047 9.536446 11.060671 10 C 3.868219 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073079 6.359762 2.392443 3.842351 12 C 3.690275 2.947928 6.374278 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913773 14 C 3.907559 4.078747 6.383888 2.817893 5.030543 15 C 1.746420 4.122554 7.830926 3.028298 4.311534 16 C 5.224230 1.354168 3.585332 3.732543 3.468008 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231375 9.970691 4.402064 5.658812 19 C 6.523381 2.334337 2.343256 4.864555 4.503743 20 C 7.400924 4.104795 2.352579 4.138416 4.649510 21 C 5.974340 3.823183 6.096919 4.213009 1.339807 22 C 1.715954 5.987185 10.143478 5.145497 5.886045 23 C 7.484977 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611435 11.132780 5.194477 6.606763 25 C 7.101070 5.371563 6.595982 4.028464 2.091107 26 C 4.702330 8.697056 12.431396 6.561034 7.739761 27 C 4.972724 8.035797 11.077410 4.907423 6.668933 28 C 6.075434 9.970142 13.536622 7.480933 8.751558 29 C 6.288949 9.396962 12.299247 6.075918 7.816912 30 C 6.760022 10.287452 13.479586 7.274942 8.788593 31 C 8.189623 11.681902 14.744558 8.502926 10.026593 32 H 2.768342 2.316960 6.059560 3.303623 4.109163 33 H 3.302348 3.874601 7.430175 2.594447 2.073587 34 H 3.426757 2.292637 6.335061 3.354312 2.059989 35 H 4.375183 4.935873 6.942043 2.530219 5.197004 36 H 4.777777 3.898602 5.454475 3.106191 5.180179 37 H 3.805473 4.584561 7.067705 3.846042 5.941345 38 H 5.231099 4.596654 6.384622 0.976351 2.453995 39 H 6.480292 4.487371 4.492150 2.334600 3.854114 40 H 6.918748 2.572204 2.608139 5.835071 5.204720 41 H 8.358692 5.187642 2.592095 4.761304 5.444790 42 H 5.873657 3.460026 6.132821 4.887691 2.128966 43 H 2.451548 6.799475 11.102265 6.189625 6.712687 44 H 8.037855 6.371218 7.086719 4.624114 3.132391 45 H 4.431611 8.669605 12.663308 7.057684 7.992753 46 H 4.903115 7.418950 10.158659 3.976432 6.005694 47 H 6.773650 10.826298 14.527365 8.519934 9.660854 48 H 7.111389 9.874364 12.421816 6.227044 8.113298 6 7 8 9 10 6 N 0.000000 7 N 5.093191 0.000000 8 N 6.947702 2.248898 0.000000 9 N 7.609873 10.680493 12.642788 0.000000 10 C 3.224676 2.979996 4.502935 10.372223 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568204 2.435994 3.608315 10.405315 1.545851 13 C 4.668196 3.413899 4.411657 11.817373 1.534907 14 C 3.027317 5.387647 7.030865 10.102405 2.553246 15 C 1.294894 4.904325 6.495948 8.865637 2.559135 16 C 5.508109 4.296590 4.685448 12.907877 2.568488 17 C 5.502006 3.690970 4.730447 12.220630 2.550360 18 C 1.380567 6.006287 7.749442 6.860023 4.441385 19 C 6.838257 5.214129 5.233326 14.207308 3.858552 20 C 6.834374 4.712668 5.270106 13.576147 3.841790 21 C 6.039700 2.196551 1.321868 12.233148 3.608802 22 C 2.310578 6.499947 7.949285 7.762346 4.818613 23 C 7.385861 5.360439 5.483236 14.486433 4.323990 24 C 2.459530 6.715376 8.589022 5.385711 5.549933 25 C 6.396132 1.319570 1.353749 11.705291 4.131713 26 C 3.743327 7.901422 9.662796 4.826437 6.836960 27 C 2.835621 6.502026 8.556937 4.827242 5.604621 28 C 4.877913 8.754097 10.581003 3.505928 7.933817 29 C 4.218915 7.509789 9.577847 3.506099 6.895683 30 C 5.071038 8.581693 10.544771 2.591169 7.962245 31 C 6.470541 9.713599 11.681158 1.157571 9.283544 32 H 3.325163 4.971259 6.098608 10.933565 2.140047 33 H 2.951496 2.743603 4.155591 9.429129 2.160037 34 H 4.047349 3.307180 3.916463 11.085952 2.190176 35 H 2.800510 5.296369 7.178656 9.321630 2.831437 36 H 4.063917 5.512389 6.991788 11.066425 2.771017 37 H 3.260312 6.391625 7.987813 10.147561 3.500365 38 H 3.788402 1.936380 4.070613 9.705241 1.941835 39 H 5.285141 3.541961 4.966325 11.529385 2.717360 40 H 7.564615 6.049100 5.785939 15.040498 4.718577 41 H 7.581928 5.288359 5.856425 13.996086 4.713669 42 H 6.386340 3.225862 2.150125 12.831816 4.018105 43 H 3.353033 7.361706 8.692835 7.728326 5.838066 44 H 7.104397 2.100426 2.150102 11.873626 4.966247 45 H 4.102477 8.320173 9.925616 5.627655 7.129276 46 H 2.456161 5.747393 7.888945 5.644797 4.820543 47 H 5.842589 9.707814 11.458168 3.488538 8.913225 48 H 4.847530 7.635355 9.765410 3.488565 7.219174 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075139 0.000000 15 C 1.508258 2.909458 3.877587 2.488723 0.000000 16 C 3.150297 3.095337 1.391945 3.818647 4.482310 17 C 3.573397 3.637196 1.393821 3.638624 4.925897 18 C 3.677314 4.447525 5.913079 4.281673 2.220235 19 C 4.428748 4.394620 2.447022 4.838497 5.817748 20 C 4.743184 4.798095 2.435651 4.690826 6.173754 21 C 4.908805 2.534344 3.634429 6.131022 5.437109 22 C 3.915861 4.591311 6.199820 4.752886 2.436930 23 C 5.063109 5.076350 2.789100 5.180208 6.522414 24 C 4.944727 5.565162 7.049311 5.337746 3.586703 25 C 5.647762 3.482865 4.230569 6.577859 6.158293 26 C 6.169479 6.707315 8.342664 6.602233 4.727624 27 C 5.224437 5.801292 7.058299 5.391879 4.123072 28 C 7.360382 7.830085 9.444381 7.679154 5.974444 29 C 6.585158 7.066678 8.326634 6.662314 5.506886 30 C 7.541999 7.989954 9.440526 7.708112 6.303167 31 C 8.921024 9.314649 10.743302 9.019294 7.718508 32 H 1.092440 2.818193 2.632069 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829345 4.234781 3.124228 35 H 2.166123 4.184941 3.545962 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732427 3.781750 3.762088 39 H 3.769772 3.874666 2.128794 3.657341 4.961792 40 H 5.135176 5.076601 3.422168 5.610743 6.452103 41 H 5.629617 5.706792 3.420859 5.400964 7.035452 42 H 5.100020 2.872167 3.948742 6.410293 5.617544 43 H 4.949695 5.471048 7.202028 5.791723 3.495944 44 H 6.495764 4.466434 5.026140 7.293367 6.997885 45 H 6.352803 6.889981 8.610545 6.900631 4.854694 46 H 4.573723 5.193791 6.211203 4.641297 3.716932 47 H 8.298172 8.735648 10.428517 8.649620 6.869484 48 H 7.048104 7.490940 8.572894 6.996068 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635535 6.828712 0.000000 19 C 1.381782 2.781440 7.992498 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770542 4.311577 6.817357 4.527912 4.993316 22 C 6.655306 7.304539 1.365202 8.002883 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911153 7.809538 1.474491 9.261407 9.175917 25 C 4.891862 4.334080 7.260518 5.559531 5.060134 26 C 9.121505 9.165384 2.508653 10.484632 10.527537 27 C 8.106975 7.588390 2.483274 9.410388 8.960100 28 C 10.315344 10.158975 3.777490 11.671995 11.535152 29 C 9.426481 8.755980 3.761400 10.713390 10.118212 30 C 10.455542 9.979251 4.268880 11.779436 11.353155 31 C 11.804999 11.200673 5.702461 13.114961 12.565616 32 H 2.729750 3.852391 4.308330 3.955249 4.813361 33 H 4.129990 4.489636 3.627297 5.458382 5.741182 34 H 2.885645 4.120915 4.780927 4.156783 5.109398 35 H 4.551916 3.852939 4.097887 5.573271 5.002628 36 H 3.361491 3.016064 5.347730 4.144490 3.856222 37 H 4.532277 4.639144 4.297106 5.493855 5.581738 38 H 4.018288 2.897634 4.945041 5.073153 4.216857 39 H 3.347142 1.082491 6.631365 3.863881 2.145305 40 H 2.150119 3.863748 8.637162 1.082366 3.407048 41 H 3.833835 2.163779 8.934063 3.395327 1.083100 42 H 3.711089 4.810491 7.082694 4.396817 5.373120 43 H 7.574986 8.343805 2.209195 8.910941 9.590542 44 H 5.775758 4.881632 7.971020 6.339223 5.513376 45 H 9.244655 9.555651 2.738131 10.608519 10.890625 46 H 7.344165 6.628523 2.670667 8.604227 7.990016 47 H 11.246475 11.188682 4.651205 12.611114 12.563068 48 H 9.763949 8.836359 4.628265 10.997765 10.167151 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064782 8.843783 0.000000 24 C 7.802301 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607197 7.944943 0.000000 26 C 8.860757 3.022855 11.099302 1.399540 9.080832 27 C 7.936805 3.768115 9.760561 1.398756 7.720671 28 C 9.888736 4.404175 12.203761 2.419884 9.895926 29 C 9.067211 4.948843 10.994798 2.420110 8.659427 30 C 9.985015 5.207664 12.159767 2.794542 9.706838 31 C 11.210602 6.617583 13.435051 4.228140 10.781436 32 H 4.949341 4.215000 4.827114 5.691299 6.038674 33 H 3.193498 3.840119 6.118093 4.646326 3.874323 34 H 2.645576 4.612641 5.095262 6.041769 4.138875 35 H 6.409983 4.863144 5.732630 4.903168 6.530398 36 H 6.161579 5.777405 4.325829 6.400539 6.584978 37 H 7.010152 4.625230 5.933985 5.362623 7.595333 38 H 3.695425 5.686343 5.117750 5.629168 3.157134 39 H 4.696120 7.296697 3.367186 7.442489 4.277549 40 H 5.036501 8.496840 2.160049 9.970511 6.306264 41 H 5.777094 9.441135 2.140363 9.854996 5.525633 42 H 1.080579 6.939698 5.170016 8.183456 3.150172 43 H 7.619120 1.079313 9.814888 2.940431 8.493807 44 H 3.135821 8.508937 6.193685 8.515206 1.080719 45 H 9.031098 2.725888 11.340416 2.160181 9.479164 46 H 7.315864 4.032310 8.856800 2.142823 6.987114 47 H 10.751011 5.063623 13.193129 3.402070 10.820679 48 H 9.376420 5.889394 11.147966 3.402579 8.736876 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520613 8.388543 33 H 5.737169 4.932124 6.831360 6.168573 7.019949 34 H 7.075863 6.484002 8.289661 7.789214 8.607678 35 H 6.228330 4.705073 7.171105 5.889995 7.028785 36 H 7.682952 6.378103 8.743807 7.617255 8.718051 37 H 6.505451 5.570995 7.606693 6.820929 7.747071 38 H 6.959850 5.265364 7.809254 6.338699 7.541532 39 H 8.828306 7.042247 9.714183 8.117326 9.400678 40 H 11.134238 10.228519 12.370559 11.558872 12.568283 41 H 11.231739 9.510613 12.167561 10.591841 11.879300 42 H 9.171196 8.481515 10.279407 9.667325 10.508061 43 H 2.911877 4.308463 4.245221 5.306976 5.283364 44 H 9.651384 8.140496 10.355381 8.957765 10.039807 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339431 3.261689 0.000000 34 H 9.971762 2.607928 1.776995 0.000000 35 H 8.275541 3.056800 4.260236 4.741854 0.000000 36 H 10.002458 2.497682 4.720023 4.531788 1.773557 37 H 9.062134 2.474143 4.856484 4.875070 1.772128 38 H 8.709856 4.038314 2.607910 3.470405 3.481982 39 H 10.552863 4.316413 4.532601 4.583820 3.554040 40 H 13.930722 4.477542 6.132898 4.634447 6.440778 41 H 13.029249 5.793650 6.596469 6.109988 5.567827 42 H 11.779992 4.913402 3.572572 2.544425 6.844848 43 H 6.622371 5.148459 4.681885 5.396939 5.917520 44 H 11.016930 6.969711 4.771450 5.191000 7.127659 45 H 4.579729 6.834851 5.941167 7.096603 6.686543 46 H 4.594104 5.578118 4.441493 5.976121 3.856671 47 H 2.673828 8.949031 7.719888 9.129439 8.186931 48 H 2.673286 8.049715 6.655098 8.309815 6.110500 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983787 4.816386 0.000000 39 H 3.172089 4.713899 2.411615 0.000000 40 H 4.945660 6.135935 6.050700 4.946158 0.000000 41 H 4.526603 6.290908 4.766488 2.496798 4.293170 42 H 6.431111 7.187113 4.525689 5.368891 4.686308 43 H 6.811406 5.584012 6.681920 8.357020 9.336752 44 H 7.267918 8.342357 3.680390 4.659992 7.120911 45 H 7.986549 6.708196 7.486714 9.330537 11.168725 46 H 5.554956 4.968878 4.350229 6.025484 9.475617 47 H 9.725728 8.515300 8.840210 10.770714 13.271293 48 H 7.866941 7.239298 6.419496 8.091032 11.901738 41 42 43 44 45 41 H 0.000000 42 H 6.245816 0.000000 43 H 10.485732 7.604727 0.000000 44 H 5.789353 4.165970 9.320112 0.000000 45 H 11.665533 9.218037 2.251059 10.132356 0.000000 46 H 8.494201 7.927781 4.779872 7.380572 4.288990 47 H 13.217116 11.093112 4.694034 11.287962 2.451716 48 H 10.537399 10.067836 6.327539 8.914818 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722487621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1077. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2260 2124. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000740 -0.000003460 -0.000002492 2 9 0.000000516 -0.000002568 -0.000000332 3 9 -0.000000287 0.000001645 0.000000473 4 8 -0.000000384 0.000001675 0.000000746 5 7 0.000000050 -0.000000961 0.000003475 6 7 0.000000253 -0.000000466 -0.000001809 7 7 -0.000000207 0.000000555 0.000004386 8 7 -0.000000007 -0.000001112 0.000006321 9 7 -0.000000445 0.000002437 -0.000000866 10 6 0.000000011 0.000000113 0.000000245 11 6 0.000000109 -0.000000420 -0.000001832 12 6 0.000000261 -0.000001485 0.000001594 13 6 -0.000000020 0.000000585 0.000000275 14 6 -0.000000165 0.000001229 -0.000003142 15 6 0.000000036 -0.000001198 -0.000001825 16 6 0.000000077 -0.000000788 -0.000000171 17 6 -0.000000513 0.000002325 0.000000697 18 6 0.000000487 -0.000001380 -0.000001865 19 6 0.000000021 -0.000000502 -0.000000084 20 6 -0.000000564 0.000002684 0.000000831 21 6 0.000000308 -0.000002107 0.000004697 22 6 0.000000642 -0.000003127 -0.000002392 23 6 -0.000000208 0.000001306 0.000000462 24 6 0.000000125 -0.000000574 -0.000001725 25 6 -0.000000089 0.000000324 0.000005879 26 6 0.000000260 -0.000001593 -0.000002142 27 6 -0.000000222 0.000001232 -0.000000983 28 6 0.000000233 -0.000000848 -0.000001891 29 6 -0.000000404 0.000002061 -0.000000875 30 6 -0.000000174 0.000000996 -0.000001249 31 6 -0.000000317 0.000001913 -0.000001014 32 1 0.000000364 -0.000001493 -0.000002254 33 1 0.000000269 -0.000001611 0.000001656 34 1 0.000000513 -0.000002755 0.000001181 35 1 -0.000000388 0.000002309 -0.000002775 36 1 -0.000000266 0.000001778 -0.000003116 37 1 -0.000000036 0.000000788 -0.000004588 38 1 -0.000000396 0.000001816 0.000002081 39 1 -0.000000677 0.000003396 0.000000977 40 1 0.000000327 -0.000001576 -0.000000290 41 1 -0.000000810 0.000004082 0.000001095 42 1 0.000000549 -0.000003292 0.000004192 43 1 0.000000886 -0.000004299 -0.000002604 44 1 -0.000000454 0.000001476 0.000007049 45 1 0.000000654 -0.000003021 -0.000002610 46 1 -0.000000379 0.000002068 -0.000000790 47 1 0.000000375 -0.000001634 -0.000002214 48 1 -0.000000654 0.000003478 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007049 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000081 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.46D-11 DEPred=-3.15D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.79869534D-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: 0.43540 0.56460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 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0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 -0.00000 0.00000 0.01243 D103 0.00487 -0.00000 -0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 -0.00000 0.00000 -3.12976 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 -0.00000 0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.769737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737069 2.564735 2 9 0 -3.544776 -1.107361 1.738458 3 9 0 -7.011342 -1.099630 -1.401419 4 8 0 -0.866042 0.263488 -1.274690 5 7 0 -2.120262 2.042330 0.700333 6 7 0 1.542524 -1.025596 0.240070 7 7 0 -1.828658 2.733626 -0.426327 8 7 0 -3.467592 3.764080 0.718051 9 7 0 8.636033 0.981151 -1.648118 10 6 0 -1.556168 -0.220557 -0.145400 11 6 0 -0.890703 -1.571306 0.260466 12 6 0 -1.423959 0.804105 1.004488 13 6 0 -3.034904 -0.459609 -0.480262 14 6 0 -0.808302 -2.532557 -0.929249 15 6 0 0.475832 -1.395612 0.874108 16 6 0 -3.959172 -0.888792 0.467917 17 6 0 -3.520967 -0.258241 -1.770971 18 6 0 2.648812 -0.981802 1.064798 19 6 0 -5.295036 -1.111721 0.193886 20 6 0 -4.854971 -0.468480 -2.098802 21 6 0 -3.099374 2.671307 1.364268 22 6 0 2.405622 -1.334668 2.360992 23 6 0 -5.718574 -0.891584 -1.105076 24 6 0 3.945438 -0.568351 0.497398 25 6 0 -2.664437 3.753307 -0.371657 26 6 0 5.125020 -0.624065 1.248528 27 6 0 4.006334 -0.107669 -0.821913 28 6 0 6.332199 -0.226191 0.702670 29 6 0 5.208918 0.291836 -1.378935 30 6 0 6.379049 0.234986 -0.616898 31 6 0 7.627760 0.647636 -1.187548 32 1 0 -1.534387 -2.011845 1.025332 33 1 0 -0.367357 1.031241 1.152864 34 1 0 -1.840868 0.414381 1.931298 35 1 0 -0.152133 -2.126612 -1.698676 36 1 0 -1.796701 -2.698736 -1.361670 37 1 0 -0.410325 -3.496111 -0.604031 38 1 0 -1.061907 1.216697 -1.354007 39 1 0 -2.822824 0.065048 -2.532460 40 1 0 -5.975418 -1.444167 0.967240 41 1 0 -5.224027 -0.310139 -3.104700 42 1 0 -3.501626 2.306756 2.298584 43 1 0 3.091893 -1.375271 3.193038 44 1 0 -2.689586 4.510786 -1.142077 45 1 0 5.107735 -0.987301 2.269383 46 1 0 3.094598 -0.066063 -1.404040 47 1 0 7.240176 -0.273790 1.292393 48 1 0 5.246047 0.648951 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739293 4.677175 0.000000 4 O 4.621150 4.258392 6.295940 0.000000 5 N 5.098853 3.609363 6.181581 2.939057 0.000000 6 N 2.557018 5.304006 8.710258 3.123689 4.800002 7 N 5.965156 4.731231 6.519576 2.783510 1.353620 8 N 7.173634 4.977763 6.380125 4.795124 2.186329 9 N 9.344852 12.814168 15.787047 9.536453 11.060705 10 C 3.868214 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392443 3.842351 12 C 3.690266 2.947928 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913773 14 C 3.907563 4.078742 6.383880 2.817895 5.030544 15 C 1.746420 4.122557 7.830925 3.028295 4.311536 16 C 5.224232 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231382 9.970691 4.402062 5.658822 19 C 6.523384 2.334337 2.343256 4.864555 4.503745 20 C 7.400924 4.104795 2.352578 4.138416 4.649511 21 C 5.974331 3.823184 6.096924 4.213010 1.339807 22 C 1.715954 5.987191 10.143480 5.145491 5.886045 23 C 7.484979 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611444 11.132780 5.194478 6.606781 25 C 7.101060 5.371562 6.595983 4.028464 2.091107 26 C 4.702330 8.697067 12.431398 6.561037 7.739786 27 C 4.972724 8.035804 11.077409 4.907424 6.668950 28 C 6.075434 9.970154 13.536623 7.480937 8.751588 29 C 6.288948 9.396971 12.299245 6.075921 7.816934 30 C 6.760021 10.287463 13.479585 7.274946 8.788621 31 C 8.189623 11.681913 14.744558 8.502932 10.026625 32 H 2.768343 2.316960 6.059562 3.303623 4.109161 33 H 3.302335 3.874601 7.430176 2.594446 2.073587 34 H 3.426750 2.292638 6.335063 3.354312 2.059989 35 H 4.375189 4.935868 6.942032 2.530220 5.197005 36 H 4.777780 3.898593 5.454465 3.106198 5.180179 37 H 3.805480 4.584557 7.067699 3.846044 5.941345 38 H 5.231090 4.596654 6.384621 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334601 3.854113 40 H 6.918752 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761304 5.444791 42 H 5.873648 3.460029 6.132829 4.887692 2.128966 43 H 2.451548 6.799482 11.102268 6.189618 6.712684 44 H 8.037845 6.371217 7.086719 4.624114 3.132391 45 H 4.431610 8.669616 12.663310 7.057686 7.992779 46 H 4.903115 7.418955 10.158656 3.976432 6.005703 47 H 6.773649 10.826311 14.527367 8.519939 9.660887 48 H 7.111389 9.874371 12.421814 6.227048 8.113319 6 7 8 9 10 6 N 0.000000 7 N 5.093202 0.000000 8 N 6.947714 2.248898 0.000000 9 N 7.609873 10.680529 12.642832 0.000000 10 C 3.224681 2.979995 4.502935 10.372233 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568216 2.435994 3.608314 10.405341 1.545851 13 C 4.668198 3.413897 4.411658 11.817380 1.534907 14 C 3.027313 5.387647 7.030865 10.102395 2.553246 15 C 1.294893 4.904326 6.495950 8.865637 2.559135 16 C 5.508112 4.296589 4.685449 12.907885 2.568487 17 C 5.502006 3.690968 4.730448 12.220632 2.550360 18 C 1.380567 6.006296 7.749453 6.860023 4.441388 19 C 6.838258 5.214128 5.233329 14.207314 3.858552 20 C 6.834373 4.712667 5.270109 13.576146 3.841790 21 C 6.039713 2.196551 1.321868 12.233187 3.608803 22 C 2.310579 6.499945 7.949285 7.762345 4.818612 23 C 7.385860 5.360438 5.483240 14.486435 4.323989 24 C 2.459530 6.715393 8.589043 5.385711 5.549938 25 C 6.396143 1.319570 1.353749 11.705333 4.131713 26 C 3.743326 7.901447 9.662826 4.826437 6.836967 27 C 2.835622 6.502043 8.556955 4.827242 5.604626 28 C 4.877913 8.754127 10.581040 3.505928 7.933825 29 C 4.218916 7.509812 9.577874 3.506099 6.895690 30 C 5.071038 8.581722 10.544805 2.591169 7.962254 31 C 6.470541 9.713632 11.681198 1.157571 9.283553 32 H 3.325163 4.971258 6.098607 10.933564 2.140047 33 H 2.951511 2.743604 4.155590 9.429159 2.160037 34 H 4.047361 3.307180 3.916463 11.085978 2.190177 35 H 2.800506 5.296369 7.178656 9.321621 2.831436 36 H 4.063914 5.512390 6.991788 11.066417 2.771018 37 H 3.260302 6.391626 7.987813 10.147542 3.500365 38 H 3.788407 1.936380 4.070614 9.705258 1.941835 39 H 5.285139 3.541959 4.966325 11.529385 2.717360 40 H 7.564617 6.049100 5.785942 15.040504 4.718576 41 H 7.581925 5.288357 5.856428 13.996083 4.713669 42 H 6.386353 3.225862 2.150125 12.831854 4.018106 43 H 3.353033 7.361702 8.692832 7.728325 5.838064 44 H 7.104408 2.100426 2.150102 11.873671 4.966247 45 H 4.102475 8.320198 9.925647 5.627656 7.129282 46 H 2.456163 5.747402 7.888955 5.644797 4.820546 47 H 5.842588 9.707847 11.458209 3.488539 8.913234 48 H 4.847531 7.635377 9.765434 3.488565 7.219180 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818641 4.482312 17 C 3.573396 3.637196 1.393821 3.638621 4.925896 18 C 3.677313 4.447535 5.913081 4.281670 2.220235 19 C 4.428746 4.394621 2.447022 4.838490 5.817749 20 C 4.743183 4.798096 2.435651 4.690821 6.173753 21 C 4.908805 2.534343 3.634430 6.131022 5.437111 22 C 3.915861 4.591312 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180201 6.522413 24 C 4.944727 5.565178 7.049314 5.337741 3.586703 25 C 5.647762 3.482865 4.230568 6.577860 6.158294 26 C 6.169478 6.707336 8.342669 6.602224 4.727624 27 C 5.224438 5.801306 7.058301 5.391875 4.123073 28 C 7.360381 7.830108 9.444387 7.679143 5.974444 29 C 6.585159 7.066696 8.326638 6.662309 5.506886 30 C 7.541999 7.989976 9.440532 7.708104 6.303167 31 C 8.921024 9.314673 10.743308 9.019284 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184943 3.545956 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226267 2.421531 2.732426 3.781752 3.762087 39 H 3.769772 3.874666 2.128794 3.657340 4.961790 40 H 5.135174 5.076602 3.422168 5.610735 6.452104 41 H 5.629616 5.706793 3.420859 5.400959 7.035450 42 H 5.100021 2.872167 3.948745 6.410293 5.617547 43 H 4.949695 5.471046 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997886 45 H 6.352800 6.890001 8.610550 6.900620 4.854692 46 H 4.573725 5.193801 6.211203 4.641298 3.716934 47 H 8.298170 8.735673 10.428524 8.649608 6.869484 48 H 7.048106 7.490957 8.572897 6.996065 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828711 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770544 4.311579 6.817369 4.527916 4.993319 22 C 6.655310 7.304538 1.365202 8.002886 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809538 1.474491 9.261411 9.175916 25 C 4.891861 4.334079 7.260528 5.559531 5.060134 26 C 9.121512 9.165385 2.508653 10.484638 10.527537 27 C 8.106978 7.588388 2.483274 9.410390 8.960098 28 C 10.315352 10.158977 3.777489 11.672001 11.535152 29 C 9.426486 8.755980 3.761400 10.713393 10.118209 30 C 10.455549 9.979252 4.268880 11.779441 11.353154 31 C 11.805007 11.200675 5.702461 13.114967 12.565615 32 H 2.729751 3.852394 4.308329 3.955250 4.813363 33 H 4.129990 4.489636 3.627309 5.458383 5.741183 34 H 2.885646 4.120915 4.780939 4.156785 5.109399 35 H 4.551909 3.852932 4.097886 5.573262 5.002619 36 H 3.361483 3.016063 5.347728 4.144480 3.856218 37 H 4.532274 4.639143 4.297099 5.493850 5.581735 38 H 4.018288 2.897633 4.945043 5.073153 4.216856 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711094 4.810494 7.082706 4.396823 5.373125 43 H 7.574989 8.343803 2.209195 8.910945 9.590541 44 H 5.775757 4.881630 7.971029 6.339222 5.513375 45 H 9.244663 9.555652 2.738130 10.608525 10.890625 46 H 7.344167 6.628520 2.670667 8.604227 7.990011 47 H 11.246484 11.188684 4.651205 12.611121 12.563069 48 H 9.763954 8.836358 4.628265 10.997767 10.167148 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064786 8.843784 0.000000 24 C 7.802321 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607198 7.944963 0.000000 26 C 8.860785 3.022856 11.099304 1.399540 9.080860 27 C 7.936823 3.768114 9.760560 1.398756 7.720689 28 C 9.888770 4.404175 12.203763 2.419884 9.895961 29 C 9.067236 4.948842 10.994798 2.420110 8.659452 30 C 9.985047 5.207663 12.159768 2.794542 9.706871 31 C 11.210638 6.617582 13.435053 4.228140 10.781475 32 H 4.949340 4.215001 4.827115 5.691298 6.038672 33 H 3.193497 3.840118 6.118094 4.646346 3.874324 34 H 2.645576 4.612645 5.095264 6.041786 4.138875 35 H 6.409983 4.863146 5.732620 4.903163 6.530399 36 H 6.161579 5.777406 4.325821 6.400535 6.584979 37 H 7.010152 4.625231 5.933980 5.362612 7.595333 38 H 3.695426 5.686338 5.117750 5.629175 3.157135 39 H 4.696122 7.296693 3.367186 7.442487 4.277548 40 H 5.036506 8.496844 2.160049 9.970516 6.306265 41 H 5.777097 9.441133 2.140363 9.854993 5.525634 42 H 1.080579 6.939701 5.170023 8.183476 3.150172 43 H 7.619118 1.079313 9.814890 2.940431 8.493803 44 H 3.135821 8.508935 6.193685 8.515225 1.080719 45 H 9.031128 2.725889 11.340419 2.160181 9.479193 46 H 7.315874 4.032309 8.856798 2.142823 6.987123 47 H 10.751049 5.063623 13.193132 3.402070 10.820717 48 H 9.376442 5.889393 11.147965 3.402579 8.736900 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737193 4.932142 6.831388 6.168596 7.019976 34 H 7.075885 6.484017 8.289686 7.789233 8.607701 35 H 6.228322 4.705071 7.171097 5.889991 7.028778 36 H 7.682943 6.378102 8.743798 7.617252 8.718044 37 H 6.505434 5.570987 7.606674 6.820918 7.747054 38 H 6.959860 5.265371 7.809267 6.338710 7.541545 39 H 8.828305 7.042244 9.714182 8.117323 9.400676 40 H 11.134245 10.228522 12.370566 11.558876 12.568289 41 H 11.231737 9.510608 12.167559 10.591836 11.879297 42 H 9.171224 8.481533 10.279440 9.667349 10.508092 43 H 2.911878 4.308462 4.245221 5.306975 5.283364 44 H 9.651412 8.140514 10.355416 8.957791 10.039841 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339459 3.261686 0.000000 34 H 9.971787 2.607926 1.776995 0.000000 35 H 8.275532 3.056800 4.260240 4.741855 0.000000 36 H 10.002450 2.497681 4.720025 4.531786 1.773557 37 H 9.062116 2.474144 4.856485 4.875069 1.772128 38 H 8.709871 4.038314 2.607910 3.470406 3.481983 39 H 10.552863 4.316415 4.532600 4.583820 3.554035 40 H 13.930729 4.477542 6.132899 4.634448 6.440768 41 H 13.029246 5.793653 6.596469 6.109989 5.567818 42 H 11.780027 4.913401 3.572570 2.544425 6.844849 43 H 6.622370 5.148460 4.681881 5.396941 5.917523 44 H 11.016970 6.969710 4.771450 5.191000 7.127659 45 H 4.579729 6.834847 5.941191 7.096626 6.686533 46 H 4.594104 5.578120 4.441505 5.976130 3.856674 47 H 2.673828 8.949029 7.719918 9.129466 8.186921 48 H 2.673286 8.049716 6.655118 8.309832 6.110498 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816388 0.000000 39 H 3.172093 4.713899 2.411613 0.000000 40 H 4.945648 6.135929 6.050700 4.946158 0.000000 41 H 4.526600 6.290906 4.766487 2.496798 4.293170 42 H 6.431110 7.187112 4.525691 5.368893 4.686315 43 H 6.811408 5.584015 6.681913 8.357016 9.336757 44 H 7.267920 8.342357 3.680390 4.659990 7.120911 45 H 7.986538 6.708176 7.486724 9.330536 11.168732 46 H 5.554959 4.968876 4.350231 6.025480 9.475618 47 H 9.725717 8.515278 8.840225 10.770714 13.271301 48 H 7.866940 7.239289 6.419506 8.091029 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485730 7.604726 0.000000 44 H 5.789352 4.165970 9.320106 0.000000 45 H 11.665531 9.218067 2.251062 10.132385 0.000000 46 H 8.494194 7.927791 4.779870 7.380580 4.288990 47 H 13.217114 11.093149 4.694035 11.288002 2.451716 48 H 10.537394 10.067857 6.327537 8.914843 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717753540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1627 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1625 968. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000731 -0.000003613 -0.000002498 2 9 0.000000503 -0.000002548 -0.000000396 3 9 -0.000000297 0.000001700 0.000000512 4 8 -0.000000433 0.000001627 0.000000725 5 7 0.000000029 -0.000001070 0.000003608 6 7 0.000000260 -0.000000284 -0.000001698 7 7 -0.000000138 0.000000497 0.000004279 8 7 0.000000122 -0.000001147 0.000006262 9 7 -0.000000399 0.000002578 -0.000000856 10 6 0.000000060 0.000000086 0.000000245 11 6 0.000000062 -0.000000356 -0.000001804 12 6 0.000000275 -0.000001469 0.000001582 13 6 -0.000000011 0.000000570 0.000000211 14 6 -0.000000150 0.000001216 -0.000003162 15 6 0.000000188 -0.000001193 -0.000001867 16 6 0.000000084 -0.000000828 -0.000000014 17 6 -0.000000450 0.000002283 0.000000695 18 6 0.000000260 -0.000001356 -0.000002031 19 6 0.000000046 -0.000000453 -0.000000001 20 6 -0.000000567 0.000002691 0.000000797 21 6 0.000000309 -0.000001968 0.000004587 22 6 0.000000698 -0.000003228 -0.000002349 23 6 -0.000000295 0.000001318 0.000000378 24 6 0.000000145 -0.000000597 -0.000001747 25 6 -0.000000298 0.000000421 0.000006044 26 6 0.000000344 -0.000001551 -0.000002125 27 6 -0.000000199 0.000001157 -0.000001047 28 6 0.000000222 -0.000000716 -0.000001972 29 6 -0.000000269 0.000002019 -0.000000812 30 6 -0.000000154 0.000001054 -0.000001265 31 6 -0.000000523 0.000001752 -0.000000942 32 1 0.000000353 -0.000001496 -0.000002248 33 1 0.000000275 -0.000001616 0.000001655 34 1 0.000000516 -0.000002755 0.000001166 35 1 -0.000000381 0.000002305 -0.000002761 36 1 -0.000000265 0.000001788 -0.000003119 37 1 -0.000000046 0.000000779 -0.000004581 38 1 -0.000000387 0.000001822 0.000002091 39 1 -0.000000660 0.000003354 0.000000965 40 1 0.000000301 -0.000001537 -0.000000288 41 1 -0.000000816 0.000004078 0.000001094 42 1 0.000000549 -0.000003309 0.000004209 43 1 0.000000903 -0.000004336 -0.000002598 44 1 -0.000000431 0.000001458 0.000007031 45 1 0.000000632 -0.000002983 -0.000002582 46 1 -0.000000377 0.000001976 -0.000000802 47 1 0.000000338 -0.000001545 -0.000002192 48 1 -0.000000657 0.000003426 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007031 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000054 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -3.00D-11 DEPred=-2.77D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.26550488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66225 0.33775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A20 1.87127 0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 -0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 -0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 -0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 -0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 -0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.559537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737080 2.564731 2 9 0 -3.544775 -1.107361 1.738460 3 9 0 -7.011346 -1.099623 -1.401411 4 8 0 -0.866044 0.263482 -1.274695 5 7 0 -2.120255 2.042329 0.700329 6 7 0 1.542523 -1.025600 0.240069 7 7 0 -1.828651 2.733623 -0.426332 8 7 0 -3.467578 3.764084 0.718050 9 7 0 8.636029 0.981167 -1.648111 10 6 0 -1.556167 -0.220561 -0.145403 11 6 0 -0.890705 -1.571311 0.260463 12 6 0 -1.423955 0.804102 1.004484 13 6 0 -3.034905 -0.459611 -0.480261 14 6 0 -0.808304 -2.532561 -0.929252 15 6 0 0.475830 -1.395618 0.874106 16 6 0 -3.959173 -0.888791 0.467919 17 6 0 -3.520970 -0.258242 -1.770970 18 6 0 2.648810 -0.981806 1.064797 19 6 0 -5.295037 -1.111717 0.193891 20 6 0 -4.854975 -0.468478 -2.098798 21 6 0 -3.099362 2.671310 1.364267 22 6 0 2.405620 -1.334676 2.360990 23 6 0 -5.718578 -0.891579 -1.105070 24 6 0 3.945436 -0.568351 0.497399 25 6 0 -2.664426 3.753307 -0.371660 26 6 0 5.125016 -0.624059 1.248531 27 6 0 4.006332 -0.107671 -0.821912 28 6 0 6.332195 -0.226180 0.702675 29 6 0 5.208916 0.291837 -1.378934 30 6 0 6.379045 0.234994 -0.616894 31 6 0 7.627756 0.647648 -1.187543 32 1 0 -1.534389 -2.011849 1.025329 33 1 0 -0.367352 1.031236 1.152859 34 1 0 -1.840864 0.414380 1.931294 35 1 0 -0.152133 -2.126617 -1.698679 36 1 0 -1.796703 -2.698738 -1.361674 37 1 0 -0.410329 -3.496116 -0.604034 38 1 0 -1.061907 1.216692 -1.354011 39 1 0 -2.822828 0.065045 -2.532461 40 1 0 -5.975419 -1.444161 0.967246 41 1 0 -5.224033 -0.310137 -3.104696 42 1 0 -3.501614 2.306761 2.298584 43 1 0 3.091891 -1.375282 3.193036 44 1 0 -2.689575 4.510786 -1.142080 45 1 0 5.107731 -0.987292 2.269387 46 1 0 3.094597 -0.066070 -1.404042 47 1 0 7.240171 -0.273774 1.292400 48 1 0 5.246045 0.648950 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418644 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621153 4.258393 6.295939 0.000000 5 N 5.098855 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304004 8.710259 3.123689 4.799997 7 N 5.965159 4.731233 6.519577 2.783510 1.353620 8 N 7.173636 4.977768 6.380129 4.795125 2.186329 9 N 9.344852 12.814164 15.787048 9.536451 11.060690 10 C 3.868216 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392442 3.842352 12 C 3.690269 2.947929 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913774 14 C 3.907562 4.078745 6.383884 2.817894 5.030544 15 C 1.746420 4.122556 7.830926 3.028297 4.311535 16 C 5.224230 1.354168 3.585332 3.732543 3.468010 17 C 6.263106 3.610770 3.609324 2.750839 3.655400 18 C 2.534896 6.231379 9.970691 4.402064 5.658817 19 C 6.523382 2.334337 2.343256 4.864555 4.503746 20 C 7.400924 4.104795 2.352578 4.138416 4.649512 21 C 5.974333 3.823187 6.096927 4.213011 1.339807 22 C 1.715954 5.987188 10.143479 5.145493 5.886043 23 C 7.484978 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611440 11.132780 5.194478 6.606772 25 C 7.101063 5.371565 6.595986 4.028465 2.091107 26 C 4.702330 8.697062 12.431397 6.561037 7.739774 27 C 4.972724 8.035801 11.077410 4.907425 6.668942 28 C 6.075434 9.970149 13.536623 7.480936 8.751574 29 C 6.288948 9.396968 12.299247 6.075921 7.816924 30 C 6.760021 10.287459 13.479586 7.274946 8.788608 31 C 8.189623 11.681909 14.744558 8.502930 10.026610 32 H 2.768342 2.316960 6.059561 3.303623 4.109163 33 H 3.302339 3.874602 7.430176 2.594447 2.073587 34 H 3.426752 2.292639 6.335062 3.354312 2.059989 35 H 4.375187 4.935871 6.942038 2.530219 5.197004 36 H 4.777779 3.898598 5.454471 3.106194 5.180180 37 H 3.805478 4.584560 7.067703 3.846043 5.941346 38 H 5.231093 4.596654 6.384621 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334599 3.854113 40 H 6.918750 2.572204 2.608139 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761303 5.444791 42 H 5.873649 3.460033 6.132832 4.887692 2.128966 43 H 2.451548 6.799478 11.102267 6.189621 6.712683 44 H 8.037847 6.371220 7.086723 4.624115 3.132391 45 H 4.431611 8.669611 12.663309 7.057687 7.992767 46 H 4.903115 7.418953 10.158658 3.976433 6.005698 47 H 6.773650 10.826306 14.527367 8.519938 9.660873 48 H 7.111389 9.874369 12.421816 6.227047 8.113309 6 7 8 9 10 6 N 0.000000 7 N 5.093198 0.000000 8 N 6.947708 2.248898 0.000000 9 N 7.609872 10.680513 12.642810 0.000000 10 C 3.224680 2.979995 4.502937 10.372229 0.000000 11 C 2.493755 4.459135 5.942735 10.045718 1.559517 12 C 3.568211 2.435994 3.608315 10.405330 1.545851 13 C 4.668198 3.413898 4.411661 11.817378 1.534907 14 C 3.027314 5.387647 7.030867 10.102399 2.553246 15 C 1.294894 4.904325 6.495948 8.865637 2.559135 16 C 5.508111 4.296591 4.685454 12.907882 2.568488 17 C 5.502007 3.690969 4.730452 12.220632 2.550360 18 C 1.380567 6.006292 7.749446 6.860023 4.441386 19 C 6.838258 5.214130 5.233334 14.207312 3.858552 20 C 6.834374 4.712668 5.270113 13.576147 3.841790 21 C 6.039707 2.196551 1.321868 12.233168 3.608804 22 C 2.310578 6.499945 7.949281 7.762346 4.818612 23 C 7.385861 5.360439 5.483244 14.486435 4.323990 24 C 2.459530 6.715385 8.589032 5.385711 5.549936 25 C 6.396138 1.319570 1.353749 11.705314 4.131714 26 C 3.743326 7.901436 9.662810 4.826437 6.836964 27 C 2.835622 6.502035 8.556945 4.827242 5.604624 28 C 4.877913 8.754114 10.581021 3.505928 7.933822 29 C 4.218915 7.509802 9.577860 3.506099 6.895688 30 C 5.071038 8.581709 10.544787 2.591169 7.962250 31 C 6.470540 9.713618 11.681177 1.157571 9.283550 32 H 3.325163 4.971259 6.098610 10.933564 2.140047 33 H 2.951505 2.743604 4.155589 9.429146 2.160037 34 H 4.047356 3.307180 3.916463 11.085967 2.190176 35 H 2.800507 5.296368 7.178657 9.321624 2.831436 36 H 4.063915 5.512390 6.991792 11.066420 2.771017 37 H 3.260305 6.391625 7.987815 10.147549 3.500365 38 H 3.788405 1.936380 4.070614 9.705252 1.941835 39 H 5.285140 3.541959 4.966328 11.529386 2.717360 40 H 7.564617 6.049101 5.785947 15.040502 4.718577 41 H 7.581927 5.288358 5.856432 13.996085 4.713669 42 H 6.386347 3.225862 2.150125 12.831834 4.018107 43 H 3.353033 7.361702 8.692829 7.728326 5.838064 44 H 7.104404 2.100426 2.150102 11.873650 4.966248 45 H 4.102476 8.320187 9.925631 5.627655 7.129280 46 H 2.456162 5.747397 7.888948 5.644797 4.820545 47 H 5.842588 9.707833 11.458188 3.488538 8.913231 48 H 4.847531 7.635367 9.765421 3.488565 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488723 0.000000 16 C 3.150296 3.095338 1.391945 3.818644 4.482311 17 C 3.573397 3.637196 1.393821 3.638623 4.925897 18 C 3.677314 4.447530 5.913080 4.281672 2.220235 19 C 4.428747 4.394622 2.447022 4.838494 5.817749 20 C 4.743184 4.798095 2.435651 4.690824 6.173753 21 C 4.908806 2.534344 3.634433 6.131024 5.437109 22 C 3.915861 4.591310 6.199820 4.752886 2.436930 23 C 5.063109 5.076351 2.789100 5.180205 6.522414 24 C 4.944727 5.565171 7.049313 5.337743 3.586703 25 C 5.647763 3.482866 4.230571 6.577860 6.158293 26 C 6.169479 6.707327 8.342667 6.602228 4.727624 27 C 5.224437 5.801299 7.058301 5.391877 4.123072 28 C 7.360381 7.830098 9.444384 7.679147 5.974444 29 C 6.585159 7.066688 8.326637 6.662310 5.506886 30 C 7.541999 7.989966 9.440530 7.708107 6.303167 31 C 8.921024 9.314663 10.743306 9.019288 7.718508 32 H 1.092440 2.818193 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829345 4.234781 3.124230 35 H 2.166123 4.184942 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421531 2.732426 3.781750 3.762087 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135175 5.076603 3.422168 5.610739 6.452104 41 H 5.629617 5.706792 3.420859 5.400962 7.035451 42 H 5.100022 2.872167 3.948748 6.410295 5.617545 43 H 4.949695 5.471045 7.202027 5.791724 3.495944 44 H 6.495765 4.466434 5.026142 7.293368 6.997885 45 H 6.352801 6.889992 8.610548 6.900624 4.854693 46 H 4.573725 5.193796 6.211203 4.641297 3.716933 47 H 8.298171 8.735662 10.428521 8.649613 6.869484 48 H 7.048105 7.490949 8.572896 6.996066 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828712 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770548 4.311581 6.817362 4.527920 4.993322 22 C 6.655308 7.304538 1.365202 8.002884 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911156 7.809538 1.474491 9.261410 9.175917 25 C 4.891865 4.334082 7.260522 5.559534 5.060137 26 C 9.121509 9.165385 2.508653 10.484636 10.527538 27 C 8.106977 7.588390 2.483274 9.410389 8.960100 28 C 10.315349 10.158977 3.777490 11.671999 11.535152 29 C 9.426484 8.755980 3.761400 10.713392 10.118211 30 C 10.455547 9.979252 4.268880 11.779440 11.353155 31 C 11.805004 11.200675 5.702461 13.114965 12.565616 32 H 2.729751 3.852393 4.308329 3.955250 4.813362 33 H 4.129990 4.489636 3.627303 5.458383 5.741183 34 H 2.885646 4.120915 4.780933 4.156784 5.109398 35 H 4.551913 3.852936 4.097887 5.573267 5.002624 36 H 3.361487 3.016064 5.347729 4.144485 3.856221 37 H 4.532276 4.639144 4.297102 5.493853 5.581738 38 H 4.018288 2.897633 4.945042 5.073153 4.216856 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711097 4.810497 7.082699 4.396827 5.373128 43 H 7.574987 8.343803 2.209195 8.910943 9.590541 44 H 5.775760 4.881633 7.971024 6.339226 5.513378 45 H 9.244660 9.555652 2.738131 10.608523 10.890625 46 H 7.344166 6.628522 2.670667 8.604227 7.990014 47 H 11.246480 11.188683 4.651205 12.611119 12.563069 48 H 9.763952 8.836359 4.628265 10.997767 10.167150 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064789 8.843783 0.000000 24 C 7.802310 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607201 7.944953 0.000000 26 C 8.860771 3.022856 11.099303 1.399540 9.080846 27 C 7.936813 3.768115 9.760561 1.398756 7.720680 28 C 9.888753 4.404175 12.203763 2.419884 9.895944 29 C 9.067223 4.948842 10.994799 2.420110 8.659440 30 C 9.985031 5.207664 12.159768 2.794542 9.706855 31 C 11.210621 6.617582 13.435053 4.228140 10.781456 32 H 4.949343 4.215000 4.827115 5.691299 6.038674 33 H 3.193496 3.840117 6.118094 4.646337 3.874323 34 H 2.645576 4.612642 5.095263 6.041778 4.138875 35 H 6.409984 4.863146 5.732625 4.903165 6.530399 36 H 6.161582 5.777406 4.325826 6.400536 6.584980 37 H 7.010154 4.625231 5.933983 5.362616 7.595334 38 H 3.695426 5.686340 5.117750 5.629172 3.157135 39 H 4.696123 7.296694 3.367186 7.442488 4.277550 40 H 5.036509 8.496842 2.160049 9.970514 6.306268 41 H 5.777099 9.441134 2.140363 9.854995 5.525636 42 H 1.080579 6.939696 5.170026 8.183465 3.150172 43 H 7.619115 1.079313 9.814888 2.940431 8.493801 44 H 3.135821 8.508933 6.193688 8.515215 1.080719 45 H 9.031112 2.725889 11.340418 2.160181 9.479179 46 H 7.315868 4.032309 8.856800 2.142823 6.987118 47 H 10.751030 5.063623 13.193131 3.402070 10.820699 48 H 9.376430 5.889393 11.147966 3.402579 8.736888 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737182 4.932133 6.831375 6.168586 7.019964 34 H 7.075875 6.484010 8.289675 7.789225 8.607691 35 H 6.228325 4.705071 7.171100 5.889992 7.028781 36 H 7.682946 6.378102 8.743802 7.617253 8.718047 37 H 6.505441 5.570989 7.606681 6.820922 7.747061 38 H 6.959857 5.265369 7.809262 6.338706 7.541541 39 H 8.828306 7.042246 9.714183 8.117325 9.400678 40 H 11.134242 10.228521 12.370563 11.558875 12.568287 41 H 11.231738 9.510611 12.167560 10.591839 11.879299 42 H 9.171209 8.481523 10.279422 9.667336 10.508076 43 H 2.911878 4.308462 4.245221 5.306975 5.283364 44 H 9.651398 8.140505 10.355400 8.957778 10.039825 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339447 3.261687 0.000000 34 H 9.971776 2.607927 1.776995 0.000000 35 H 8.275535 3.056800 4.260237 4.741854 0.000000 36 H 10.002452 2.497681 4.720024 4.531787 1.773557 37 H 9.062123 2.474144 4.856484 4.875070 1.772128 38 H 8.709866 4.038313 2.607911 3.470405 3.481982 39 H 10.552863 4.316414 4.532600 4.583819 3.554037 40 H 13.930727 4.477542 6.132899 4.634448 6.440773 41 H 13.029248 5.793652 6.596469 6.109988 5.567823 42 H 11.780009 4.913404 3.572569 2.544425 6.844850 43 H 6.622370 5.148459 4.681881 5.396939 5.917522 44 H 11.016951 6.969712 4.771450 5.191000 7.127660 45 H 4.579729 6.834849 5.941180 7.096616 6.686537 46 H 4.594104 5.578119 4.441499 5.976126 3.856673 47 H 2.673828 8.949030 7.719905 9.129454 8.186925 48 H 2.673286 8.049715 6.655109 8.309825 6.110498 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816387 0.000000 39 H 3.172092 4.713899 2.411613 0.000000 40 H 4.945654 6.135933 6.050700 4.946158 0.000000 41 H 4.526602 6.290908 4.766487 2.496798 4.293170 42 H 6.431114 7.187115 4.525690 5.368895 4.686319 43 H 6.811407 5.584015 6.681916 8.357018 9.336755 44 H 7.267921 8.342358 3.680390 4.659992 7.120914 45 H 7.986543 6.708184 7.486721 9.330537 11.168729 46 H 5.554958 4.968876 4.350231 6.025482 9.475618 47 H 9.725721 8.515286 8.840219 10.770715 13.271298 48 H 7.866940 7.239292 6.419502 8.091031 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245823 0.000000 43 H 10.485730 7.604722 0.000000 44 H 5.789355 4.165970 9.320105 0.000000 45 H 11.665532 9.218051 2.251061 10.132371 0.000000 46 H 8.494198 7.927785 4.779871 7.380575 4.288990 47 H 13.217116 11.093130 4.694035 11.287983 2.451716 48 H 10.537397 10.067846 6.327538 8.914830 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718609358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000708 -0.000003496 -0.000002420 2 9 0.000000506 -0.000002528 -0.000000488 3 9 -0.000000299 0.000001654 0.000000474 4 8 -0.000000316 0.000001723 0.000000732 5 7 0.000000135 -0.000001172 0.000003601 6 7 0.000000130 -0.000000320 -0.000001650 7 7 -0.000000032 0.000000565 0.000004337 8 7 0.000000094 -0.000001274 0.000006104 9 7 -0.000000318 0.000002515 -0.000000913 10 6 -0.000000023 0.000000144 0.000000200 11 6 0.000000103 -0.000000428 -0.000001811 12 6 0.000000268 -0.000001468 0.000001591 13 6 -0.000000099 0.000000562 0.000000306 14 6 -0.000000157 0.000001221 -0.000003164 15 6 0.000000402 -0.000001200 -0.000001964 16 6 0.000000135 -0.000000818 0.000000033 17 6 -0.000000479 0.000002329 0.000000679 18 6 0.000000146 -0.000001467 -0.000002087 19 6 0.000000126 -0.000000485 0.000000028 20 6 -0.000000549 0.000002700 0.000000773 21 6 0.000000216 -0.000001882 0.000004561 22 6 0.000000700 -0.000003170 -0.000002300 23 6 -0.000000324 0.000001302 0.000000358 24 6 0.000000145 -0.000000582 -0.000001694 25 6 -0.000000387 0.000000490 0.000006131 26 6 0.000000440 -0.000001598 -0.000002088 27 6 -0.000000208 0.000001305 -0.000001145 28 6 0.000000232 -0.000000760 -0.000002087 29 6 -0.000000188 0.000002044 -0.000000757 30 6 -0.000000037 0.000001053 -0.000001332 31 6 -0.000000776 0.000001733 -0.000000813 32 1 0.000000323 -0.000001497 -0.000002227 33 1 0.000000289 -0.000001623 0.000001642 34 1 0.000000491 -0.000002762 0.000001191 35 1 -0.000000385 0.000002309 -0.000002760 36 1 -0.000000276 0.000001786 -0.000003116 37 1 -0.000000047 0.000000794 -0.000004580 38 1 -0.000000389 0.000001793 0.000002084 39 1 -0.000000674 0.000003380 0.000000975 40 1 0.000000305 -0.000001568 -0.000000277 41 1 -0.000000814 0.000004078 0.000001090 42 1 0.000000531 -0.000003337 0.000004228 43 1 0.000000908 -0.000004321 -0.000002578 44 1 -0.000000429 0.000001433 0.000007047 45 1 0.000000630 -0.000003012 -0.000002588 46 1 -0.000000391 0.000002023 -0.000000779 47 1 0.000000325 -0.000001615 -0.000002192 48 1 -0.000000689 0.000003444 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007047 RMS 0.000001922 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 0.000000081 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.05D-11 DEPred=-6.56D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.34220425D-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= 1.95861349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.937836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750014 -1.736992 2.564760 2 9 0 -3.544790 -1.107370 1.738447 3 9 0 -7.011315 -1.099677 -1.401476 4 8 0 -0.866035 0.263526 -1.274660 5 7 0 -2.120306 2.042340 0.700356 6 7 0 1.542535 -1.025580 0.240078 7 7 0 -1.828698 2.733648 -0.426295 8 7 0 -3.467673 3.764061 0.718062 9 7 0 8.636064 0.981044 -1.648165 10 6 0 -1.556169 -0.220535 -0.145382 11 6 0 -0.890694 -1.571278 0.260484 12 6 0 -1.423989 0.804123 1.004513 13 6 0 -3.034899 -0.459603 -0.480263 14 6 0 -0.808287 -2.532530 -0.929229 15 6 0 0.475840 -1.395572 0.874125 16 6 0 -3.959173 -0.888802 0.467901 17 6 0 -3.520948 -0.258236 -1.770978 18 6 0 2.648823 -0.981772 1.064805 19 6 0 -5.295030 -1.111749 0.193852 20 6 0 -4.854945 -0.468493 -2.098827 21 6 0 -3.099442 2.671292 1.364280 22 6 0 2.405631 -1.334603 2.361008 23 6 0 -5.718555 -0.891613 -1.105114 24 6 0 3.945453 -0.568348 0.497394 25 6 0 -2.664500 3.753311 -0.371632 26 6 0 5.125042 -0.624106 1.248507 27 6 0 4.006344 -0.107650 -0.821911 28 6 0 6.332226 -0.226258 0.702639 29 6 0 5.208933 0.291829 -1.378944 30 6 0 6.379071 0.234935 -0.616923 31 6 0 7.627787 0.647554 -1.187585 32 1 0 -1.534374 -2.011822 1.025352 33 1 0 -0.367391 1.031274 1.152902 34 1 0 -1.840902 0.414390 1.931317 35 1 0 -0.152129 -2.126577 -1.698663 36 1 0 -1.796686 -2.698725 -1.361643 37 1 0 -0.410292 -3.496077 -0.604014 38 1 0 -1.061913 1.216732 -1.353977 39 1 0 -2.822800 0.065065 -2.532459 40 1 0 -5.975416 -1.444208 0.967197 41 1 0 -5.223989 -0.310154 -3.104730 42 1 0 -3.501701 2.306728 2.298587 43 1 0 3.091900 -1.375187 3.193055 44 1 0 -2.689653 4.510793 -1.142049 45 1 0 5.107760 -0.987359 2.269356 46 1 0 3.094602 -0.066011 -1.404028 47 1 0 7.240209 -0.273893 1.292349 48 1 0 5.246058 0.648956 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418661 0.000000 3 F 8.739304 4.677175 0.000000 4 O 4.621129 4.258391 6.295941 0.000000 5 N 5.098832 3.609357 6.181580 2.939058 0.000000 6 N 2.557018 5.304025 8.710255 3.123689 4.800041 7 N 5.965131 4.731226 6.519577 2.783514 1.353619 8 N 7.173616 4.977748 6.380109 4.795124 2.186329 9 N 9.344851 12.814203 15.787043 9.536468 11.060805 10 C 3.868203 2.879218 5.666505 1.409209 2.480751 11 C 2.833562 3.073078 6.359757 2.392442 3.842352 12 C 3.690247 2.947925 6.374281 2.407943 1.452773 13 C 5.022893 2.366911 4.131612 2.420320 2.913771 14 C 3.907575 4.078729 6.383858 2.817904 5.030544 15 C 1.746421 4.122569 7.830926 3.028285 4.311543 16 C 5.224240 1.354168 3.585333 3.732543 3.468005 17 C 6.263103 3.610770 3.609324 2.750842 3.655399 18 C 2.534896 6.231405 9.970693 4.402055 5.658858 19 C 6.523396 2.334338 2.343256 4.864556 4.503742 20 C 7.400925 4.104794 2.352578 4.138418 4.649511 21 C 5.974314 3.823169 6.096915 4.213009 1.339807 22 C 1.715954 5.987213 10.143487 5.145473 5.886052 23 C 7.484986 3.585755 1.342517 4.990996 4.981485 24 C 3.981276 7.611471 11.132779 5.194478 6.606838 25 C 7.101037 5.371551 6.595974 4.028466 2.091107 26 C 4.702330 8.697102 12.431402 6.561042 7.739863 27 C 4.972724 8.035826 11.077401 4.907426 6.669002 28 C 6.075434 9.970191 13.536626 7.480946 8.751676 29 C 6.288948 9.396996 12.299238 6.075929 7.817002 30 C 6.760021 10.287496 13.479583 7.274957 8.788706 31 C 8.189622 11.681947 14.744554 8.502945 10.026717 32 H 2.768346 2.316961 6.059569 3.303625 4.109156 33 H 3.302308 3.874600 7.430177 2.594444 2.073587 34 H 3.426739 2.292637 6.335067 3.354312 2.059988 35 H 4.375204 4.935854 6.941994 2.530223 5.197006 36 H 4.777788 3.898568 5.454438 3.106221 5.180180 37 H 3.805498 4.584553 7.067686 3.846048 5.941346 38 H 5.231067 4.596652 6.384621 0.976351 2.453998 39 H 6.480281 4.487372 4.492149 2.334604 3.854116 40 H 6.918768 2.572204 2.608141 5.835071 5.204718 41 H 8.358690 5.187642 2.592095 4.761305 5.444792 42 H 5.873636 3.460011 6.132817 4.887689 2.128966 43 H 2.451548 6.799505 11.102278 6.189597 6.712685 44 H 8.037821 6.371206 7.086709 4.624116 3.132391 45 H 4.431610 8.669654 12.663318 7.057690 7.992858 46 H 4.903116 7.418969 10.158643 3.976428 6.005734 47 H 6.773649 10.826352 14.527373 8.519950 9.660985 48 H 7.111388 9.874393 12.421801 6.227055 8.113380 6 7 8 9 10 6 N 0.000000 7 N 5.093237 0.000000 8 N 6.947756 2.248898 0.000000 9 N 7.609872 10.680629 12.642969 0.000000 10 C 3.224693 2.979997 4.502931 10.372259 0.000000 11 C 2.493754 4.459138 5.942730 10.045716 1.559517 12 C 3.568254 2.435994 3.608314 10.405415 1.545851 13 C 4.668203 3.413896 4.411646 11.817395 1.534907 14 C 3.027299 5.387654 7.030858 10.102367 2.553246 15 C 1.294893 4.904329 6.495957 8.865636 2.559134 16 C 5.508122 4.296586 4.685433 12.907906 2.568486 17 C 5.502002 3.690970 4.730437 12.220631 2.550361 18 C 1.380568 6.006324 7.749496 6.860022 4.441396 19 C 6.838264 5.214127 5.233312 14.207328 3.858552 20 C 6.834367 4.712668 5.270095 13.576139 3.841790 21 C 6.039755 2.196551 1.321868 12.233309 3.608799 22 C 2.310579 6.499943 7.949298 7.762344 4.818609 23 C 7.385859 5.360438 5.483224 14.486435 4.323989 24 C 2.459529 6.715445 8.589115 5.385710 5.549953 25 C 6.396181 1.319570 1.353749 11.705458 4.131711 26 C 3.743323 7.901517 9.662926 4.826436 6.836987 27 C 2.835625 6.502092 8.557020 4.827241 5.604640 28 C 4.877911 8.754211 10.581158 3.505927 7.933849 29 C 4.218918 7.509878 9.577960 3.506098 6.895709 30 C 5.071038 8.581805 10.544917 2.591169 7.962276 31 C 6.470540 9.713725 11.681324 1.157572 9.283578 32 H 3.325162 4.971256 6.098598 10.933560 2.140047 33 H 2.951561 2.743603 4.155593 9.429247 2.160037 34 H 4.047400 3.307180 3.916461 11.086054 2.190178 35 H 2.800499 5.296375 7.178649 9.321598 2.831432 36 H 4.063905 5.512402 6.991779 11.066394 2.771022 37 H 3.260273 6.391631 7.987808 10.147483 3.500365 38 H 3.788420 1.936385 4.070616 9.705300 1.941836 39 H 5.285132 3.541964 4.966319 11.529378 2.717362 40 H 7.564625 6.049097 5.785924 15.040523 4.718575 41 H 7.581914 5.288360 5.856416 13.996065 4.713669 42 H 6.386396 3.225862 2.150125 12.831977 4.018101 43 H 3.353033 7.361692 8.692840 7.728324 5.838059 44 H 7.104444 2.100427 2.150101 11.873801 4.966246 45 H 4.102470 8.320269 9.925753 5.627656 7.129301 46 H 2.456169 5.747429 7.888991 5.644796 4.820554 47 H 5.842585 9.707941 11.458343 3.488539 8.913259 48 H 4.847534 7.635439 9.765513 3.488564 7.219197 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531735 3.905343 3.075125 0.000000 15 C 1.508258 2.909469 3.877588 2.488722 0.000000 16 C 3.150295 3.095336 1.391945 3.818625 4.482318 17 C 3.573395 3.637197 1.393821 3.638610 4.925892 18 C 3.677313 4.447567 5.913086 4.281662 2.220235 19 C 4.428745 4.394621 2.447023 4.838470 5.817754 20 C 4.743181 4.798097 2.435651 4.690804 6.173749 21 C 4.908802 2.534343 3.634421 6.131015 5.437120 22 C 3.915862 4.591319 6.199823 4.752889 2.436931 23 C 5.063105 5.076351 2.789100 5.180181 6.522414 24 C 4.944726 5.565227 7.049322 5.337724 3.586703 25 C 5.647761 3.482866 4.230560 6.577859 6.158298 26 C 6.169474 6.707397 8.342682 6.602197 4.727622 27 C 5.224440 5.801350 7.058306 5.391867 4.123074 28 C 7.360378 7.830177 9.444402 7.679115 5.974442 29 C 6.585161 7.066750 8.326646 6.662295 5.506887 30 C 7.541998 7.990042 9.440545 7.708081 6.303167 31 C 8.921022 9.314743 10.743321 9.019258 7.718507 32 H 1.092440 2.818185 2.632078 2.149122 2.107983 33 H 2.800631 1.090878 3.464901 4.150946 2.584248 34 H 2.763594 1.088427 2.829348 4.234779 3.124245 35 H 2.166123 4.184948 3.545935 1.089664 2.747353 36 H 2.173305 4.243530 2.706227 1.091575 3.444015 37 H 2.164022 4.701772 4.015476 1.092057 2.717029 38 H 3.226267 2.421533 2.732425 3.781759 3.762081 39 H 3.769772 3.874668 2.128795 3.657336 4.961783 40 H 5.135172 5.076601 3.422168 5.610714 6.452111 41 H 5.629613 5.706794 3.420859 5.400943 7.035444 42 H 5.100015 2.872166 3.948734 6.410281 5.617558 43 H 4.949696 5.471048 7.202029 5.791730 3.495944 44 H 6.495764 4.466435 5.026131 7.293369 6.997889 45 H 6.352794 6.890064 8.610565 6.900588 4.854688 46 H 4.573731 5.193830 6.211202 4.641302 3.716938 47 H 8.298165 8.735748 10.428542 8.649574 6.869481 48 H 7.048109 7.491006 8.572903 6.996056 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635552 6.828707 0.000000 19 C 1.381782 2.781440 7.992512 0.000000 20 C 2.750847 1.389691 8.159568 2.421535 0.000000 21 C 3.770531 4.311572 6.817413 4.527904 4.993311 22 C 6.655322 7.304533 1.365201 8.002900 8.564825 23 C 2.360044 2.382020 8.644633 1.383888 1.382866 24 C 7.911173 7.809534 1.474491 9.261422 9.175910 25 C 4.891851 4.334072 7.260562 5.559521 5.060126 26 C 9.121534 9.165386 2.508652 10.484655 10.527535 27 C 8.106989 7.588381 2.483274 9.410396 8.960087 28 C 10.315375 10.158978 3.777489 11.672019 11.535149 29 C 9.426499 8.755974 3.761400 10.713400 10.118199 30 C 10.455569 9.979250 4.268880 11.779454 11.353147 31 C 11.805027 11.200673 5.702459 13.114980 12.565608 32 H 2.729757 3.852402 4.308329 3.955257 4.813371 33 H 4.129990 4.489636 3.627350 5.458383 5.741183 34 H 2.885648 4.120919 4.780977 4.156788 5.109402 35 H 4.551886 3.852904 4.097885 5.573232 5.002584 36 H 3.361458 3.016060 5.347722 4.144450 3.856205 37 H 4.532267 4.639138 4.297077 5.493840 5.581726 38 H 4.018286 2.897632 4.945047 5.073152 4.216856 39 H 3.347142 1.082491 6.631352 3.863882 2.145305 40 H 2.150119 3.863748 8.637180 1.082366 3.407048 41 H 3.833834 2.163779 8.934051 3.395327 1.083100 42 H 3.711078 4.810486 7.082754 4.396808 5.373115 43 H 7.575003 8.343798 2.209195 8.910961 9.590540 44 H 5.775746 4.881623 7.971061 6.339211 5.513366 45 H 9.244687 9.555654 2.738129 10.608545 10.890626 46 H 7.344171 6.628507 2.670668 8.604227 7.989996 47 H 11.246510 11.188687 4.651204 12.611143 12.563068 48 H 9.763963 8.836349 4.628264 10.997771 10.167134 21 22 23 24 25 21 C 0.000000 22 C 6.880878 0.000000 23 C 5.064776 8.843790 0.000000 24 C 7.802390 2.535992 9.801304 0.000000 25 C 2.091251 7.685077 5.607189 7.945025 0.000000 26 C 8.860880 3.022857 11.099310 1.399540 9.080947 27 C 7.936885 3.768113 9.760556 1.398756 7.720746 28 C 9.888879 4.404176 12.203769 2.419884 9.896065 29 C 9.067315 4.948840 10.994794 2.420110 8.659531 30 C 9.985149 5.207663 12.159769 2.794542 9.706972 31 C 11.210752 6.617581 13.435053 4.228139 10.781589 32 H 4.949330 4.215002 4.827123 5.691297 6.038667 33 H 3.193500 3.840123 6.118094 4.646407 3.874325 34 H 2.645574 4.612662 5.095267 6.041838 4.138875 35 H 6.409978 4.863155 5.732585 4.903154 6.530398 36 H 6.161567 5.777407 4.325796 6.400522 6.584982 37 H 7.010147 4.625229 5.933969 5.362575 7.595333 38 H 3.695428 5.686324 5.117749 5.629192 3.157137 39 H 4.696118 7.296682 3.367186 7.442477 4.277545 40 H 5.036492 8.496863 2.160049 9.970531 6.306254 41 H 5.777090 9.441127 2.140363 9.854980 5.525627 42 H 1.080579 6.939723 5.170010 8.183548 3.150172 43 H 7.619129 1.079313 9.814898 2.940430 8.493800 44 H 3.135821 8.508935 6.193674 8.515285 1.080719 45 H 9.031227 2.725891 11.340428 2.160180 9.479283 46 H 7.315910 4.032307 8.856788 2.142824 6.987154 47 H 10.751171 5.063624 13.193141 3.402070 10.820835 48 H 9.376514 5.889391 11.147957 3.402579 8.736972 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452544 2.452348 1.433597 32 H 6.806128 6.143111 8.073152 7.520614 8.388540 33 H 5.737268 4.932199 6.831471 6.168663 7.020056 34 H 7.075951 6.484063 8.289758 7.789288 8.607769 35 H 6.228303 4.705067 7.171075 5.889982 7.028760 36 H 7.682920 6.378099 8.743773 7.617244 8.718026 37 H 6.505381 5.570960 7.606616 6.820882 7.747004 38 H 6.959887 5.265388 7.809301 6.338736 7.541580 39 H 8.828299 7.042230 9.714177 8.117312 9.400668 40 H 11.134266 10.228530 12.370588 11.558887 12.568306 41 H 11.231727 9.510590 12.167547 10.591817 11.879281 42 H 9.171323 8.481596 10.279552 9.667430 10.508196 43 H 2.911882 4.308459 4.245223 5.306971 5.283362 44 H 9.651498 8.140570 10.355522 8.957871 10.039944 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793598 0.000000 33 H 8.339544 3.261679 0.000000 34 H 9.971859 2.607918 1.776995 0.000000 35 H 8.275511 3.056800 4.260256 4.741858 0.000000 36 H 10.002428 2.497677 4.720033 4.531779 1.773557 37 H 9.062061 2.474148 4.856491 4.875069 1.772128 38 H 8.709910 4.038314 2.607910 3.470408 3.481986 39 H 10.552855 4.316424 4.532601 4.583824 3.554011 40 H 13.930746 4.477547 6.132899 4.634450 6.440738 41 H 13.029228 5.793661 6.596469 6.109993 5.567781 42 H 11.780143 4.913388 3.572573 2.544423 6.844840 43 H 6.622368 5.148462 4.681878 5.396953 5.917534 44 H 11.017089 6.969706 4.771452 5.191000 7.127660 45 H 4.579729 6.834839 5.941265 7.096695 6.686511 46 H 4.594103 5.578126 4.441545 5.976161 3.856683 47 H 2.673828 8.949022 7.720006 9.129545 8.186895 48 H 2.673285 8.049718 6.655180 8.309882 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983811 4.816391 0.000000 39 H 3.172105 4.713897 2.411613 0.000000 40 H 4.945614 6.135917 6.050699 4.946158 0.000000 41 H 4.526591 6.290896 4.766486 2.496796 4.293170 42 H 6.431090 7.187103 4.525691 5.368889 4.686298 43 H 6.811410 5.584018 6.681894 8.357004 9.336779 44 H 7.267927 8.342359 3.680393 4.659986 7.120899 45 H 7.986508 6.708116 7.486750 9.330531 11.168757 46 H 5.554969 4.968869 4.350236 6.025462 9.475620 47 H 9.725686 8.515212 8.840263 10.770710 13.271327 48 H 7.866938 7.239261 6.419531 8.091015 11.901747 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485724 7.604746 0.000000 44 H 5.789344 4.165970 9.320100 0.000000 45 H 11.665524 9.218172 2.251072 10.132474 0.000000 46 H 8.494172 7.927829 4.779866 7.380609 4.288990 47 H 13.217105 11.093276 4.694039 11.288122 2.451716 48 H 10.537371 10.067930 6.327532 8.914918 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626619 0.0595667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7706361746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2393 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3073 1962. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000655 -0.000003256 -0.000002716 2 9 0.000000395 -0.000002565 -0.000000518 3 9 -0.000000201 0.000001702 0.000000584 4 8 -0.000000547 0.000001541 0.000000755 5 7 0.000000214 -0.000001148 0.000003677 6 7 0.000000433 0.000000132 -0.000001808 7 7 -0.000000221 0.000000238 0.000003950 8 7 0.000000128 -0.000000957 0.000006273 9 7 -0.000000580 0.000002573 -0.000000763 10 6 0.000000038 0.000000372 0.000000189 11 6 0.000000049 -0.000000296 -0.000001610 12 6 0.000000347 -0.000001191 0.000001643 13 6 -0.000000239 0.000000578 -0.000000082 14 6 -0.000000043 0.000001021 -0.000003355 15 6 0.000000118 -0.000001850 -0.000001588 16 6 -0.000000218 -0.000000897 0.000000074 17 6 -0.000000387 0.000002241 0.000000860 18 6 -0.000000023 -0.000001460 -0.000002075 19 6 0.000000620 -0.000000422 0.000000379 20 6 -0.000000596 0.000002678 0.000000890 21 6 0.000000205 -0.000002239 0.000004634 22 6 0.000000822 -0.000003455 -0.000002177 23 6 -0.000000472 0.000001366 -0.000000041 24 6 0.000000340 -0.000000508 -0.000001710 25 6 -0.000000255 0.000000464 0.000006267 26 6 0.000000373 -0.000001680 -0.000002027 27 6 -0.000000317 0.000001266 -0.000001196 28 6 0.000000100 -0.000000993 -0.000001241 29 6 -0.000000701 0.000001996 -0.000001011 30 6 -0.000000261 0.000001122 -0.000001431 31 6 0.000000195 0.000001894 -0.000001267 32 1 0.000000386 -0.000001368 -0.000002293 33 1 0.000000306 -0.000001646 0.000001681 34 1 0.000000554 -0.000002798 0.000001066 35 1 -0.000000366 0.000002354 -0.000002754 36 1 -0.000000219 0.000001823 -0.000003085 37 1 -0.000000099 0.000000837 -0.000004539 38 1 -0.000000399 0.000001772 0.000002209 39 1 -0.000000583 0.000003378 0.000001031 40 1 0.000000208 -0.000001557 -0.000000327 41 1 -0.000000876 0.000004079 0.000001077 42 1 0.000000516 -0.000003270 0.000004173 43 1 0.000000893 -0.000004305 -0.000002683 44 1 -0.000000380 0.000001445 0.000006995 45 1 0.000000623 -0.000002911 -0.000002704 46 1 -0.000000340 0.000001954 -0.000000749 47 1 0.000000429 -0.000001508 -0.000002215 48 1 -0.000000624 0.000003452 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000001929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000109 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -2.23D-11 DEPred=-3.94D-11 R= 5.66D-01 Trust test= 5.66D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.59548054D-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: 0.47122 0.52878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 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-0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D102 0.01244 0.00000 -0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 -0.00000 0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 -0.00000 -0.00000 -0.00000 -3.12975 D105 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.174111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750012 -1.737037 2.564747 2 9 0 -3.544784 -1.107365 1.738453 3 9 0 -7.011329 -1.099647 -1.401446 4 8 0 -0.866038 0.263504 -1.274675 5 7 0 -2.120280 2.042334 0.700344 6 7 0 1.542529 -1.025589 0.240075 7 7 0 -1.828670 2.733637 -0.426311 8 7 0 -3.467630 3.764068 0.718051 9 7 0 8.636044 0.981107 -1.648141 10 6 0 -1.556168 -0.220548 -0.145390 11 6 0 -0.890700 -1.571295 0.260476 12 6 0 -1.423971 0.804112 1.004501 13 6 0 -3.034901 -0.459606 -0.480262 14 6 0 -0.808296 -2.532546 -0.929238 15 6 0 0.475835 -1.395596 0.874117 16 6 0 -3.959173 -0.888795 0.467910 17 6 0 -3.520957 -0.258237 -1.770974 18 6 0 2.648817 -0.981790 1.064801 19 6 0 -5.295033 -1.111731 0.193870 20 6 0 -4.854958 -0.468483 -2.098813 21 6 0 -3.099407 2.671297 1.364269 22 6 0 2.405627 -1.334642 2.360999 23 6 0 -5.718565 -0.891594 -1.105094 24 6 0 3.945444 -0.568349 0.497396 25 6 0 -2.664462 3.753308 -0.371647 26 6 0 5.125030 -0.624082 1.248518 27 6 0 4.006337 -0.107660 -0.821912 28 6 0 6.332210 -0.226219 0.702655 29 6 0 5.208923 0.291834 -1.378940 30 6 0 6.379057 0.234965 -0.616910 31 6 0 7.627770 0.647602 -1.187567 32 1 0 -1.534382 -2.011834 1.025343 33 1 0 -0.367371 1.031255 1.152883 34 1 0 -1.840883 0.414384 1.931307 35 1 0 -0.152129 -2.126599 -1.698667 36 1 0 -1.796695 -2.698730 -1.361657 37 1 0 -0.410313 -3.496098 -0.604020 38 1 0 -1.061907 1.216712 -1.353991 39 1 0 -2.822811 0.065057 -2.532458 40 1 0 -5.975419 -1.444183 0.967219 41 1 0 -5.224008 -0.310142 -3.104714 42 1 0 -3.501667 2.306738 2.298579 43 1 0 3.091898 -1.375237 3.193045 44 1 0 -2.689610 4.510789 -1.142065 45 1 0 5.107747 -0.987325 2.269370 46 1 0 3.094598 -0.066040 -1.404034 47 1 0 7.240191 -0.273833 1.292372 48 1 0 5.246049 0.648954 -2.401594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418656 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621141 4.258392 6.295939 0.000000 5 N 5.098844 3.609361 6.181580 2.939057 0.000000 6 N 2.557018 5.304015 8.710256 3.123687 4.800017 7 N 5.965144 4.731230 6.519579 2.783512 1.353620 8 N 7.173628 4.977754 6.380110 4.795121 2.186329 9 N 9.344851 12.814184 15.787042 9.536457 11.060746 10 C 3.868210 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359759 2.392443 3.842351 12 C 3.690259 2.947928 6.374280 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913771 14 C 3.907568 4.078736 6.383871 2.817899 5.030543 15 C 1.746421 4.122564 7.830926 3.028290 4.311539 16 C 5.224238 1.354168 3.585332 3.732543 3.468007 17 C 6.263106 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231394 9.970691 4.402057 5.658837 19 C 6.523391 2.334337 2.343256 4.864555 4.503743 20 C 7.400926 4.104795 2.352578 4.138416 4.649510 21 C 5.974327 3.823174 6.096912 4.213008 1.339807 22 C 1.715954 5.987204 10.143485 5.145482 5.886049 23 C 7.484984 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611457 11.132779 5.194476 6.606804 25 C 7.101051 5.371557 6.595977 4.028464 2.091107 26 C 4.702330 8.697084 12.431399 6.561037 7.739818 27 C 4.972724 8.035814 11.077403 4.907422 6.668970 28 C 6.075434 9.970171 13.536623 7.480939 8.751624 29 C 6.288948 9.396982 12.299239 6.075922 7.816961 30 C 6.760021 10.287478 13.479582 7.274948 8.788656 31 C 8.189623 11.681929 14.744553 8.502934 10.026662 32 H 2.768345 2.316961 6.059566 3.303624 4.109158 33 H 3.302324 3.874602 7.430176 2.594445 2.073587 34 H 3.426747 2.292639 6.335065 3.354312 2.059988 35 H 4.375193 4.935863 6.942016 2.530223 5.197006 36 H 4.777784 3.898582 5.454453 3.106207 5.180178 37 H 3.805487 4.584554 7.067692 3.846046 5.941345 38 H 5.231079 4.596654 6.384622 0.976351 2.453996 39 H 6.480286 4.487371 4.492150 2.334601 3.854112 40 H 6.918762 2.572204 2.608139 5.835071 5.204721 41 H 8.358692 5.187642 2.592095 4.761304 5.444790 42 H 5.873648 3.460015 6.132812 4.887688 2.128966 43 H 2.451548 6.799495 11.102274 6.189608 6.712686 44 H 8.037834 6.371213 7.086715 4.624114 3.132391 45 H 4.431610 8.669635 12.663313 7.057686 7.992812 46 H 4.903115 7.418961 10.158647 3.976427 6.005714 47 H 6.773649 10.826331 14.527369 8.519942 9.660928 48 H 7.111388 9.874381 12.421804 6.227048 8.113343 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947731 2.248898 0.000000 9 N 7.609872 10.680566 12.642890 0.000000 10 C 3.224685 2.979996 4.502931 10.372243 0.000000 11 C 2.493754 4.459136 5.942730 10.045717 1.559517 12 C 3.568232 2.435994 3.608314 10.405371 1.545851 13 C 4.668199 3.413898 4.411647 11.817384 1.534907 14 C 3.027307 5.387651 7.030859 10.102383 2.553246 15 C 1.294893 4.904326 6.495953 8.865637 2.559135 16 C 5.508116 4.296590 4.685438 12.907893 2.568487 17 C 5.502003 3.690970 4.730436 12.220628 2.550360 18 C 1.380567 6.006305 7.749472 6.860023 4.441390 19 C 6.838261 5.214130 5.233316 14.207319 3.858552 20 C 6.834369 4.712669 5.270094 13.576139 3.841790 21 C 6.039731 2.196551 1.321868 12.233241 3.608799 22 C 2.310579 6.499943 7.949294 7.762345 4.818611 23 C 7.385859 5.360441 5.483225 14.486432 4.323989 24 C 2.459530 6.715411 8.589074 5.385710 5.549944 25 C 6.396157 1.319570 1.353749 11.705382 4.131711 26 C 3.743325 7.901473 9.662870 4.826437 6.836974 27 C 2.835623 6.502059 8.556982 4.827242 5.604630 28 C 4.877912 8.754158 10.581092 3.505928 7.933834 29 C 4.218916 7.509835 9.577910 3.506099 6.895696 30 C 5.071038 8.581752 10.544853 2.591169 7.962262 31 C 6.470540 9.713666 11.681252 1.157571 9.283562 32 H 3.325163 4.971257 6.098600 10.933563 2.140047 33 H 2.951532 2.743602 4.155593 9.429196 2.160037 34 H 4.047377 3.307180 3.916462 11.086010 2.190177 35 H 2.800501 5.296373 7.178651 9.321609 2.831435 36 H 4.063910 5.512396 6.991779 11.066405 2.771019 37 H 3.260292 6.391628 7.987808 10.147519 3.500365 38 H 3.788409 1.936382 4.070613 9.705271 1.941835 39 H 5.285133 3.541961 4.966315 11.529377 2.717360 40 H 7.564621 6.049101 5.785929 15.040512 4.718576 41 H 7.581919 5.288360 5.856414 13.996071 4.713669 42 H 6.386373 3.225862 2.150125 12.831911 4.018100 43 H 3.353033 7.361696 8.692840 7.728325 5.838062 44 H 7.104420 2.100426 2.150102 11.873720 4.966246 45 H 4.102473 8.320224 9.925695 5.627656 7.129290 46 H 2.456165 5.747408 7.888968 5.644797 4.820547 47 H 5.842587 9.707883 11.458268 3.488538 8.913244 48 H 4.847532 7.635398 9.765466 3.488565 7.219186 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905342 3.075132 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818634 4.482315 17 C 3.573396 3.637196 1.393821 3.638617 4.925895 18 C 3.677313 4.447548 5.913083 4.281666 2.220235 19 C 4.428746 4.394622 2.447022 4.838481 5.817752 20 C 4.743183 4.798096 2.435651 4.690814 6.173751 21 C 4.908802 2.534343 3.634420 6.131016 5.437116 22 C 3.915862 4.591316 6.199822 4.752887 2.436931 23 C 5.063107 5.076351 2.789100 5.180193 6.522414 24 C 4.944726 5.565198 7.049316 5.337733 3.586703 25 C 5.647761 3.482865 4.230563 6.577859 6.158295 26 C 6.169476 6.707362 8.342674 6.602212 4.727623 27 C 5.224438 5.801324 7.058302 5.391871 4.123073 28 C 7.360379 7.830137 9.444392 7.679131 5.974443 29 C 6.585159 7.066718 8.326639 6.662302 5.506886 30 C 7.541999 7.990003 9.440536 7.708094 6.303167 31 C 8.921023 9.314702 10.743312 9.019273 7.718508 32 H 1.092440 2.818188 2.632074 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150942 2.584243 34 H 2.763593 1.088427 2.829347 4.234779 3.124238 35 H 2.166123 4.184945 3.545949 1.089664 2.747348 36 H 2.173305 4.243529 2.706232 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717031 38 H 3.226266 2.421531 2.732426 3.781755 3.762083 39 H 3.769772 3.874665 2.128794 3.657339 4.961787 40 H 5.135174 5.076603 3.422168 5.610726 6.452109 41 H 5.629616 5.706793 3.420859 5.400953 7.035448 42 H 5.100015 2.872167 3.948732 6.410283 5.617553 43 H 4.949695 5.471048 7.202030 5.791726 3.495944 44 H 6.495763 4.466434 5.026135 7.293367 6.997886 45 H 6.352798 6.890028 8.610556 6.900606 4.854690 46 H 4.573727 5.193811 6.211200 4.641300 3.716935 47 H 8.298168 8.735705 10.428531 8.649593 6.869483 48 H 7.048106 7.490976 8.572897 6.996061 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828708 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770533 4.311569 6.817390 4.527904 4.993307 22 C 6.655317 7.304536 1.365202 8.002894 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911165 7.809534 1.474491 9.261416 9.175912 25 C 4.891856 4.334074 7.260541 5.559526 5.060128 26 C 9.121522 9.165384 2.508652 10.484646 10.527535 27 C 8.106982 7.588382 2.483274 9.410391 8.960090 28 C 10.315362 10.158975 3.777489 11.672009 11.535149 29 C 9.426490 8.755974 3.761400 10.713394 10.118201 30 C 10.455557 9.979248 4.268880 11.779446 11.353148 31 C 11.805015 11.200671 5.702460 13.114971 12.565608 32 H 2.729754 3.852398 4.308329 3.955254 4.813368 33 H 4.129991 4.489636 3.627326 5.458384 5.741182 34 H 2.885648 4.120916 4.780956 4.156786 5.109400 35 H 4.551900 3.852922 4.097883 5.573250 5.002606 36 H 3.361472 3.016062 5.347725 4.144467 3.856212 37 H 4.532270 4.639141 4.297091 5.493844 5.581731 38 H 4.018288 2.897633 4.945041 5.073153 4.216857 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934055 3.395327 1.083100 42 H 3.711078 4.810481 7.082731 4.396806 5.373110 43 H 7.574998 8.343801 2.209195 8.910954 9.590541 44 H 5.775752 4.881626 7.971040 6.339218 5.513370 45 H 9.244674 9.555652 2.738130 10.608535 10.890625 46 H 7.344167 6.628511 2.670668 8.604225 7.990001 47 H 11.246496 11.188683 4.651205 12.611131 12.563067 48 H 9.763956 8.836350 4.628265 10.997766 10.167138 21 22 23 24 25 21 C 0.000000 22 C 6.880873 0.000000 23 C 5.064774 8.843788 0.000000 24 C 7.802353 2.535992 9.801303 0.000000 25 C 2.091251 7.685075 5.607192 7.944987 0.000000 26 C 8.860829 3.022856 11.099306 1.399540 9.080895 27 C 7.936850 3.768114 9.760556 1.398756 7.720710 28 C 9.888819 4.404176 12.203764 2.419884 9.896002 29 C 9.067270 4.948841 10.994793 2.420110 8.659482 30 C 9.985092 5.207663 12.159766 2.794542 9.706911 31 C 11.210689 6.617582 13.435050 4.228139 10.781520 32 H 4.949333 4.215002 4.827120 5.691298 6.038669 33 H 3.193500 3.840121 6.118095 4.646372 3.874324 34 H 2.645575 4.612654 5.095265 6.041808 4.138875 35 H 6.409979 4.863147 5.732606 4.903157 6.530398 36 H 6.161569 5.777406 4.325810 6.400529 6.584978 37 H 7.010146 4.625230 5.933975 5.362598 7.595332 38 H 3.695425 5.686330 5.117751 5.629178 3.157135 39 H 4.696113 7.296687 3.367186 7.442479 4.277543 40 H 5.036494 8.496855 2.160049 9.970523 6.306260 41 H 5.777086 9.441131 2.140363 9.854985 5.525628 42 H 1.080579 6.939717 5.170005 8.183511 3.150172 43 H 7.619129 1.079313 9.814895 2.940430 8.493802 44 H 3.135821 8.508934 6.193680 8.515247 1.080719 45 H 9.031174 2.725890 11.340423 2.160180 9.479230 46 H 7.315888 4.032308 8.856791 2.142823 6.987132 47 H 10.751104 5.063624 13.193135 3.402070 10.820765 48 H 9.376473 5.889392 11.147958 3.402579 8.736926 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143110 8.073155 7.520613 8.388541 33 H 5.737225 4.932166 6.831423 6.168624 7.020009 34 H 7.075913 6.484036 8.289717 7.789256 8.607730 35 H 6.228312 4.705067 7.171085 5.889985 7.028768 36 H 7.682932 6.378099 8.743786 7.617247 8.718035 37 H 6.505413 5.570977 7.606651 6.820905 7.747035 38 H 6.959868 5.265373 7.809277 6.338716 7.541555 39 H 8.828299 7.042234 9.714176 8.117314 9.400668 40 H 11.134256 10.228525 12.370576 11.558880 12.568296 41 H 11.231731 9.510597 12.167551 10.591823 11.879286 42 H 9.171272 8.481562 10.279494 9.667386 10.508141 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651445 8.140532 10.355457 8.957819 10.039880 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339495 3.261682 0.000000 34 H 9.971818 2.607921 1.776995 0.000000 35 H 8.275521 3.056800 4.260247 4.741856 0.000000 36 H 10.002439 2.497680 4.720028 4.531782 1.773557 37 H 9.062095 2.474145 4.856488 4.875068 1.772128 38 H 8.709883 4.038313 2.607909 3.470406 3.481986 39 H 10.552854 4.316419 4.532600 4.583821 3.554026 40 H 13.930736 4.477545 6.132900 4.634450 6.440756 41 H 13.029234 5.793658 6.596469 6.109991 5.567804 42 H 11.780081 4.913391 3.572575 2.544425 6.844842 43 H 6.622369 5.148461 4.681881 5.396949 5.917525 44 H 11.017015 6.969707 4.771450 5.191000 7.127660 45 H 4.579729 6.834844 5.941222 7.096656 6.686521 46 H 4.594104 5.578122 4.441521 5.976143 3.856676 47 H 2.673828 8.949027 7.719955 9.129500 8.186907 48 H 2.673286 8.049717 6.655144 8.309853 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983800 4.816390 0.000000 39 H 3.172098 4.713899 2.411613 0.000000 40 H 4.945633 6.135923 6.050701 4.946158 0.000000 41 H 4.526597 6.290902 4.766488 2.496798 4.293170 42 H 6.431095 7.187104 4.525688 5.368883 4.686297 43 H 6.811408 5.584016 6.681903 8.357010 9.336770 44 H 7.267922 8.342357 3.680390 4.659986 7.120906 45 H 7.986525 6.708152 7.486731 9.330531 11.168745 46 H 5.554962 4.968875 4.350228 6.025467 9.475617 47 H 9.725703 8.515251 8.840236 10.770709 13.271314 48 H 7.866937 7.239279 6.419511 8.091018 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485728 7.604743 0.000000 44 H 5.789347 4.165970 9.320103 0.000000 45 H 11.665527 9.218119 2.251066 10.132419 0.000000 46 H 8.494181 7.927808 4.779868 7.380587 4.288990 47 H 13.217108 11.093210 4.694037 11.288048 2.451717 48 H 10.537379 10.067890 6.327535 8.914868 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714729074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3282 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2320 1695. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000727 -0.000003527 -0.000002451 2 9 0.000000507 -0.000002559 -0.000000356 3 9 -0.000000308 0.000001663 0.000000489 4 8 -0.000000411 0.000001633 0.000000729 5 7 -0.000000084 -0.000001147 0.000003783 6 7 0.000000404 -0.000000423 -0.000001747 7 7 0.000000024 0.000000564 0.000004206 8 7 0.000000173 -0.000001318 0.000006232 9 7 -0.000000555 0.000002441 -0.000000807 10 6 0.000000049 0.000000092 0.000000206 11 6 0.000000029 -0.000000393 -0.000001863 12 6 0.000000313 -0.000001492 0.000001577 13 6 -0.000000083 0.000000576 0.000000281 14 6 -0.000000156 0.000001215 -0.000003164 15 6 0.000000160 -0.000001146 -0.000001809 16 6 0.000000043 -0.000000801 -0.000000162 17 6 -0.000000443 0.000002311 0.000000741 18 6 0.000000224 -0.000001383 -0.000002038 19 6 0.000000118 -0.000000476 0.000000008 20 6 -0.000000585 0.000002685 0.000000794 21 6 0.000000284 -0.000001860 0.000004551 22 6 0.000000682 -0.000003141 -0.000002361 23 6 -0.000000257 0.000001304 0.000000425 24 6 0.000000133 -0.000000588 -0.000001731 25 6 -0.000000441 0.000000544 0.000006084 26 6 0.000000286 -0.000001578 -0.000002140 27 6 -0.000000234 0.000001203 -0.000000989 28 6 0.000000227 -0.000000848 -0.000001826 29 6 -0.000000448 0.000002056 -0.000000891 30 6 -0.000000303 0.000000971 -0.000001198 31 6 -0.000000041 0.000001974 -0.000001144 32 1 0.000000355 -0.000001499 -0.000002243 33 1 0.000000295 -0.000001597 0.000001664 34 1 0.000000508 -0.000002763 0.000001169 35 1 -0.000000384 0.000002314 -0.000002762 36 1 -0.000000261 0.000001783 -0.000003116 37 1 -0.000000039 0.000000785 -0.000004581 38 1 -0.000000383 0.000001816 0.000002094 39 1 -0.000000665 0.000003386 0.000000965 40 1 0.000000309 -0.000001565 -0.000000301 41 1 -0.000000817 0.000004080 0.000001085 42 1 0.000000561 -0.000003313 0.000004154 43 1 0.000000885 -0.000004308 -0.000002599 44 1 -0.000000417 0.000001434 0.000007037 45 1 0.000000649 -0.000003019 -0.000002604 46 1 -0.000000374 0.000002050 -0.000000778 47 1 0.000000385 -0.000001613 -0.000002220 48 1 -0.000000641 0.000003477 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007037 RMS 0.000001923 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 0.000000060 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.86D-11 DEPred=-3.17D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.53884065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52294 0.47706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 -0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 -0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 -0.00000 1.87535 A24 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 -0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 0.00000 -0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 -0.00000 0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 -0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 0.00000 2.16108 A42 2.13099 0.00000 -0.00000 0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 A44 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A45 2.00011 0.00000 -0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 -0.00000 0.00000 -0.00000 2.04470 A49 2.11247 0.00000 -0.00000 0.00000 -0.00000 2.11247 A50 2.12601 -0.00000 0.00000 -0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 -0.00000 0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 0.00000 -0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 0.00000 2.09360 A54 1.92773 0.00000 -0.00000 0.00000 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-3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.366179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737013 2.564753 2 9 0 -3.544787 -1.107371 1.738450 3 9 0 -7.011324 -1.099662 -1.401459 4 8 0 -0.866038 0.263512 -1.274669 5 7 0 -2.120290 2.042336 0.700349 6 7 0 1.542531 -1.025586 0.240076 7 7 0 -1.828681 2.733641 -0.426305 8 7 0 -3.467643 3.764068 0.718057 9 7 0 8.636053 0.981078 -1.648152 10 6 0 -1.556169 -0.220543 -0.145387 11 6 0 -0.890698 -1.571289 0.260479 12 6 0 -1.423979 0.804116 1.004506 13 6 0 -3.034901 -0.459606 -0.480262 14 6 0 -0.808291 -2.532540 -0.929235 15 6 0 0.475837 -1.395586 0.874120 16 6 0 -3.959174 -0.888801 0.467906 17 6 0 -3.520954 -0.258236 -1.770975 18 6 0 2.648819 -0.981781 1.064803 19 6 0 -5.295032 -1.111742 0.193862 20 6 0 -4.854953 -0.468487 -2.098819 21 6 0 -3.099419 2.671296 1.364274 22 6 0 2.405627 -1.334621 2.361004 23 6 0 -5.718561 -0.891603 -1.105103 24 6 0 3.945447 -0.568347 0.497396 25 6 0 -2.664474 3.753310 -0.371640 26 6 0 5.125034 -0.624092 1.248513 27 6 0 4.006339 -0.107653 -0.821911 28 6 0 6.332217 -0.226236 0.702648 29 6 0 5.208926 0.291833 -1.378941 30 6 0 6.379062 0.234952 -0.616916 31 6 0 7.627777 0.647580 -1.187575 32 1 0 -1.534379 -2.011830 1.025346 33 1 0 -0.367379 1.031261 1.152891 34 1 0 -1.840891 0.414386 1.931310 35 1 0 -0.152127 -2.126590 -1.698665 36 1 0 -1.796690 -2.698728 -1.361653 37 1 0 -0.410304 -3.496090 -0.604017 38 1 0 -1.061910 1.216719 -1.353985 39 1 0 -2.822807 0.065062 -2.532457 40 1 0 -5.975418 -1.444198 0.967208 41 1 0 -5.224002 -0.310145 -3.104720 42 1 0 -3.501679 2.306736 2.298583 43 1 0 3.091897 -1.375210 3.193050 44 1 0 -2.689623 4.510792 -1.142057 45 1 0 5.107752 -0.987340 2.269364 46 1 0 3.094599 -0.066025 -1.404030 47 1 0 7.240198 -0.273861 1.292362 48 1 0 5.246052 0.648957 -2.401594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418656 0.000000 3 F 8.739301 4.677175 0.000000 4 O 4.621134 4.258392 6.295939 0.000000 5 N 5.098835 3.609363 6.181582 2.939058 0.000000 6 N 2.557018 5.304019 8.710256 3.123689 4.800026 7 N 5.965134 4.731232 6.519580 2.783512 1.353620 8 N 7.173618 4.977757 6.380116 4.795123 2.186329 9 N 9.344851 12.814194 15.787043 9.536463 11.060770 10 C 3.868205 2.879220 5.666505 1.409208 2.480750 11 C 2.833562 3.073078 6.359759 2.392442 3.842351 12 C 3.690250 2.947929 6.374281 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913772 14 C 3.907572 4.078733 6.383867 2.817901 5.030544 15 C 1.746421 4.122566 7.830926 3.028288 4.311540 16 C 5.224238 1.354168 3.585332 3.732543 3.468009 17 C 6.263104 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231398 9.970692 4.402056 5.658843 19 C 6.523392 2.334337 2.343256 4.864555 4.503745 20 C 7.400925 4.104795 2.352578 4.138416 4.649511 21 C 5.974317 3.823178 6.096917 4.213009 1.339807 22 C 1.715954 5.987207 10.143486 5.145478 5.886047 23 C 7.484985 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611463 11.132779 5.194477 6.606816 25 C 7.101040 5.371560 6.595981 4.028465 2.091107 26 C 4.702330 8.697092 12.431400 6.561040 7.739835 27 C 4.972724 8.035819 11.077402 4.907424 6.668981 28 C 6.075434 9.970180 13.536625 7.480943 8.751645 29 C 6.288948 9.396989 12.299239 6.075925 7.816976 30 C 6.760021 10.287486 13.479583 7.274953 8.788675 31 C 8.189623 11.681938 14.744554 8.502940 10.026685 32 H 2.768346 2.316960 6.059568 3.303624 4.109157 33 H 3.302312 3.874603 7.430177 2.594446 2.073587 34 H 3.426740 2.292640 6.335066 3.354312 2.059988 35 H 4.375198 4.935859 6.942009 2.530223 5.197006 36 H 4.777787 3.898577 5.454448 3.106211 5.180179 37 H 3.805495 4.584552 7.067690 3.846047 5.941345 38 H 5.231071 4.596654 6.384622 0.976351 2.453996 39 H 6.480283 4.487371 4.492150 2.334600 3.854112 40 H 6.918764 2.572204 2.608139 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761304 5.444790 42 H 5.873638 3.460019 6.132818 4.887689 2.128966 43 H 2.451548 6.799499 11.102275 6.189603 6.712680 44 H 8.037823 6.371215 7.086718 4.624115 3.132391 45 H 4.431610 8.669643 12.663315 7.057689 7.992830 46 H 4.903115 7.418964 10.158646 3.976427 6.005719 47 H 6.773649 10.826341 14.527371 8.519947 9.660952 48 H 7.111388 9.874386 12.421803 6.227052 8.113356 6 7 8 9 10 6 N 0.000000 7 N 5.093222 0.000000 8 N 6.947740 2.248898 0.000000 9 N 7.609872 10.680591 12.642920 0.000000 10 C 3.224689 2.979997 4.502932 10.372251 0.000000 11 C 2.493754 4.459137 5.942731 10.045717 1.559517 12 C 3.568241 2.435994 3.608314 10.405390 1.545851 13 C 4.668201 3.413899 4.411650 11.817390 1.534907 14 C 3.027303 5.387652 7.030860 10.102375 2.553247 15 C 1.294893 4.904326 6.495954 8.865637 2.559134 16 C 5.508119 4.296591 4.685442 12.907900 2.568487 17 C 5.502003 3.690970 4.730439 12.220631 2.550360 18 C 1.380567 6.006309 7.749478 6.860023 4.441392 19 C 6.838262 5.214132 5.233321 14.207324 3.858552 20 C 6.834369 4.712669 5.270099 13.576141 3.841790 21 C 6.039740 2.196551 1.321868 12.233268 3.608800 22 C 2.310579 6.499939 7.949290 7.762345 4.818609 23 C 7.385859 5.360442 5.483231 14.486435 4.323989 24 C 2.459529 6.715422 8.589087 5.385711 5.549948 25 C 6.396165 1.319570 1.353749 11.705411 4.131712 26 C 3.743324 7.901490 9.662890 4.826437 6.836980 27 C 2.835624 6.502069 8.556993 4.827242 5.604634 28 C 4.877911 8.754179 10.581116 3.505928 7.933841 29 C 4.218917 7.509850 9.577926 3.506099 6.895701 30 C 5.071038 8.581773 10.544877 2.591169 7.962268 31 C 6.470540 9.713690 11.681279 1.157571 9.283570 32 H 3.325162 4.971257 6.098601 10.933562 2.140047 33 H 2.951543 2.743602 4.155592 9.429218 2.160037 34 H 4.047387 3.307180 3.916462 11.086030 2.190177 35 H 2.800499 5.296374 7.178652 9.321602 2.831434 36 H 4.063907 5.512398 6.991782 11.066399 2.771020 37 H 3.260284 6.391629 7.987809 10.147504 3.500365 38 H 3.788413 1.936383 4.070614 9.705284 1.941835 39 H 5.285133 3.541960 4.966317 11.529378 2.717360 40 H 7.564623 6.049103 5.785935 15.040517 4.718576 41 H 7.581918 5.288360 5.856418 13.996069 4.713669 42 H 6.386382 3.225862 2.150125 12.831938 4.018101 43 H 3.353033 7.361689 8.692833 7.728324 5.838060 44 H 7.104428 2.100426 2.150102 11.873750 4.966246 45 H 4.102471 8.320242 9.925716 5.627656 7.129295 46 H 2.456167 5.747413 7.888972 5.644797 4.820550 47 H 5.842586 9.707906 11.458297 3.488539 8.913251 48 H 4.847533 7.635412 9.765481 3.488565 7.219191 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075130 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818631 4.482316 17 C 3.573396 3.637196 1.393821 3.638616 4.925894 18 C 3.677313 4.447554 5.913084 4.281664 2.220235 19 C 4.428745 4.394623 2.447022 4.838477 5.817753 20 C 4.743182 4.798096 2.435651 4.690812 6.173751 21 C 4.908802 2.534343 3.634423 6.131017 5.437117 22 C 3.915862 4.591314 6.199822 4.752888 2.436931 23 C 5.063107 5.076352 2.789100 5.180189 6.522414 24 C 4.944726 5.565209 7.049319 5.337729 3.586703 25 C 5.647761 3.482865 4.230565 6.577860 6.158295 26 C 6.169475 6.707376 8.342677 6.602205 4.727622 27 C 5.224439 5.801333 7.058304 5.391869 4.123074 28 C 7.360378 7.830154 9.444397 7.679123 5.974443 29 C 6.585160 7.066731 8.326642 6.662298 5.506887 30 C 7.541999 7.990019 9.440540 7.708087 6.303167 31 C 8.921023 9.314720 10.743317 9.019266 7.718508 32 H 1.092440 2.818186 2.632076 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150943 2.584243 34 H 2.763593 1.088427 2.829347 4.234779 3.124240 35 H 2.166123 4.184946 3.545945 1.089664 2.747349 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717030 38 H 3.226266 2.421531 2.732426 3.781756 3.762081 39 H 3.769772 3.874665 2.128794 3.657340 4.961786 40 H 5.135173 5.076604 3.422168 5.610721 6.452110 41 H 5.629616 5.706793 3.420859 5.400951 7.035447 42 H 5.100016 2.872167 3.948735 6.410284 5.617554 43 H 4.949696 5.471044 7.202029 5.791728 3.495944 44 H 6.495764 4.466434 5.026136 7.293369 6.997886 45 H 6.352796 6.890043 8.610560 6.900597 4.854689 46 H 4.573729 5.193817 6.211201 4.641301 3.716936 47 H 8.298167 8.735723 10.428536 8.649584 6.869482 48 H 7.048108 7.490988 8.572900 6.996059 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635548 6.828708 0.000000 19 C 1.381782 2.781440 7.992509 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770537 4.311571 6.817396 4.527909 4.993311 22 C 6.655319 7.304534 1.365201 8.002896 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911169 7.809534 1.474491 9.261418 9.175911 25 C 4.891859 4.334075 7.260546 5.559529 5.060131 26 C 9.121527 9.165385 2.508652 10.484650 10.527535 27 C 8.106985 7.588382 2.483274 9.410393 8.960089 28 C 10.315368 10.158977 3.777489 11.672014 11.535150 29 C 9.426494 8.755974 3.761400 10.713397 10.118200 30 C 10.455563 9.979250 4.268880 11.779450 11.353148 31 C 11.805021 11.200673 5.702460 13.114976 12.565609 32 H 2.729755 3.852400 4.308329 3.955255 4.813370 33 H 4.129991 4.489636 3.627333 5.458385 5.741183 34 H 2.885649 4.120916 4.780963 4.156788 5.109401 35 H 4.551895 3.852917 4.097882 5.573244 5.002600 36 H 3.361467 3.016062 5.347723 4.144460 3.856211 37 H 4.532268 4.639141 4.297086 5.493842 5.581731 38 H 4.018288 2.897633 4.945042 5.073153 4.216856 39 H 3.347142 1.082491 6.631354 3.863881 2.145305 40 H 2.150119 3.863748 8.637176 1.082366 3.407048 41 H 3.833835 2.163779 8.934054 3.395327 1.083100 42 H 3.711083 4.810484 7.082738 4.396812 5.373114 43 H 7.574999 8.343799 2.209195 8.910956 9.590540 44 H 5.775755 4.881627 7.971044 6.339221 5.513372 45 H 9.244680 9.555653 2.738129 10.608539 10.890625 46 H 7.344168 6.628509 2.670668 8.604225 7.989999 47 H 11.246502 11.188686 4.651204 12.611136 12.563068 48 H 9.763960 8.836350 4.628265 10.997769 10.167137 21 22 23 24 25 21 C 0.000000 22 C 6.880871 0.000000 23 C 5.064779 8.843789 0.000000 24 C 7.802366 2.535992 9.801304 0.000000 25 C 2.091251 7.685071 5.607196 7.944998 0.000000 26 C 8.860848 3.022857 11.099308 1.399540 9.080913 27 C 7.936861 3.768113 9.760556 1.398756 7.720720 28 C 9.888842 4.404176 12.203767 2.419884 9.896026 29 C 9.067286 4.948841 10.994794 2.420110 8.659498 30 C 9.985114 5.207663 12.159768 2.794542 9.706933 31 C 11.210714 6.617582 13.435053 4.228140 10.781546 32 H 4.949333 4.215002 4.827122 5.691297 6.038669 33 H 3.193500 3.840118 6.118095 4.646385 3.874324 34 H 2.645575 4.612655 5.095266 6.041820 4.138875 35 H 6.409980 4.863150 5.732599 4.903154 6.530399 36 H 6.161570 5.777407 4.325805 6.400525 6.584981 37 H 7.010147 4.625232 5.933973 5.362589 7.595333 38 H 3.695426 5.686325 5.117750 5.629183 3.157136 39 H 4.696114 7.296684 3.367186 7.442478 4.277544 40 H 5.036499 8.496858 2.160049 9.970527 6.306264 41 H 5.777089 9.441130 2.140363 9.854983 5.525630 42 H 1.080579 6.939715 5.170011 8.183524 3.150172 43 H 7.619123 1.079313 9.814896 2.940430 8.493794 44 H 3.135821 8.508929 6.193683 8.515258 1.080719 45 H 9.031194 2.725890 11.340425 2.160180 9.479249 46 H 7.315893 4.032307 8.856790 2.142823 6.987136 47 H 10.751131 5.063624 13.193138 3.402070 10.820792 48 H 9.376487 5.889391 11.147958 3.402579 8.736941 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143110 8.073153 7.520613 8.388541 33 H 5.737242 4.932178 6.831442 6.168639 7.020029 34 H 7.075929 6.484046 8.289735 7.789269 8.607746 35 H 6.228306 4.705066 7.171078 5.889982 7.028763 36 H 7.682926 6.378098 8.743779 7.617244 8.718030 37 H 6.505399 5.570971 7.606636 6.820896 7.747022 38 H 6.959875 5.265378 7.809287 6.338724 7.541565 39 H 8.828299 7.042232 9.714177 8.117313 9.400669 40 H 11.134260 10.228527 12.370582 11.558883 12.568301 41 H 11.231730 9.510594 12.167550 10.591821 11.879285 42 H 9.171292 8.481574 10.279517 9.667402 10.508162 43 H 2.911881 4.308459 4.245222 5.306972 5.283362 44 H 9.651463 8.140543 10.355480 8.957835 10.039902 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339516 3.261680 0.000000 34 H 9.971836 2.607919 1.776995 0.000000 35 H 8.275515 3.056800 4.260250 4.741856 0.000000 36 H 10.002433 2.497679 4.720030 4.531781 1.773557 37 H 9.062080 2.474146 4.856488 4.875068 1.772128 38 H 8.709895 4.038313 2.607910 3.470406 3.481986 39 H 10.552855 4.316422 4.532599 4.583820 3.554023 40 H 13.930741 4.477546 6.132901 4.634451 6.440749 41 H 13.029233 5.793660 6.596469 6.109991 5.567798 42 H 11.780106 4.913391 3.572574 2.544424 6.844842 43 H 6.622369 5.148462 4.681875 5.396948 5.917529 44 H 11.017043 6.969708 4.771450 5.191000 7.127661 45 H 4.579730 6.834842 5.941239 7.096672 6.686514 46 H 4.594104 5.578124 4.441528 5.976149 3.856679 47 H 2.673828 8.949025 7.719976 9.129520 8.186900 48 H 2.673286 8.049717 6.655158 8.309865 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983803 4.816390 0.000000 39 H 3.172103 4.713900 2.411612 0.000000 40 H 4.945625 6.135919 6.050701 4.946158 0.000000 41 H 4.526597 6.290902 4.766487 2.496798 4.293170 42 H 6.431095 7.187105 4.525689 5.368884 4.686304 43 H 6.811410 5.584019 6.681897 8.357006 9.336774 44 H 7.267925 8.342359 3.680391 4.659986 7.120910 45 H 7.986517 6.708136 7.486739 9.330531 11.168750 46 H 5.554964 4.968875 4.350230 6.025465 9.475618 47 H 9.725694 8.515234 8.840248 10.770710 13.271320 48 H 7.866937 7.239272 6.419519 8.091017 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245810 0.000000 43 H 10.485726 7.604738 0.000000 44 H 5.789349 4.165970 9.320094 0.000000 45 H 11.665526 9.218139 2.251068 10.132438 0.000000 46 H 8.494177 7.927813 4.779867 7.380590 4.288990 47 H 13.217107 11.093236 4.694038 11.288076 2.451717 48 H 10.537376 10.067904 6.327533 8.914883 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7710696589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1348 329. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000775 -0.000003612 -0.000002631 2 9 0.000000510 -0.000002523 -0.000000477 3 9 -0.000000341 0.000001699 0.000000512 4 8 -0.000000424 0.000001682 0.000000710 5 7 0.000000046 -0.000001053 0.000003496 6 7 0.000000172 -0.000000192 -0.000001741 7 7 -0.000000224 0.000000468 0.000004393 8 7 0.000000022 -0.000000999 0.000006251 9 7 -0.000000451 0.000002583 -0.000000828 10 6 0.000000027 0.000000117 0.000000278 11 6 0.000000127 -0.000000363 -0.000001777 12 6 0.000000237 -0.000001390 0.000001588 13 6 -0.000000103 0.000000537 0.000000205 14 6 -0.000000148 0.000001198 -0.000003177 15 6 0.000000155 -0.000001235 -0.000001751 16 6 0.000000098 -0.000000833 0.000000008 17 6 -0.000000406 0.000002281 0.000000765 18 6 0.000000247 -0.000001449 -0.000001992 19 6 0.000000157 -0.000000437 0.000000087 20 6 -0.000000592 0.000002686 0.000000784 21 6 0.000000449 -0.000002146 0.000004645 22 6 0.000000686 -0.000003217 -0.000002278 23 6 -0.000000284 0.000001335 0.000000304 24 6 0.000000201 -0.000000602 -0.000001750 25 6 -0.000000171 0.000000334 0.000005951 26 6 0.000000375 -0.000001565 -0.000002122 27 6 -0.000000205 0.000001186 -0.000001079 28 6 0.000000195 -0.000000740 -0.000001883 29 6 -0.000000301 0.000002027 -0.000000851 30 6 -0.000000203 0.000001046 -0.000001267 31 6 -0.000000407 0.000001776 -0.000000995 32 1 0.000000347 -0.000001498 -0.000002255 33 1 0.000000255 -0.000001627 0.000001649 34 1 0.000000518 -0.000002764 0.000001159 35 1 -0.000000380 0.000002306 -0.000002761 36 1 -0.000000265 0.000001794 -0.000003124 37 1 -0.000000055 0.000000787 -0.000004578 38 1 -0.000000354 0.000001813 0.000002086 39 1 -0.000000670 0.000003342 0.000000965 40 1 0.000000281 -0.000001538 -0.000000287 41 1 -0.000000821 0.000004076 0.000001089 42 1 0.000000514 -0.000003303 0.000004244 43 1 0.000000907 -0.000004340 -0.000002606 44 1 -0.000000448 0.000001472 0.000007026 45 1 0.000000630 -0.000002973 -0.000002596 46 1 -0.000000378 0.000001963 -0.000000809 47 1 0.000000345 -0.000001531 -0.000002200 48 1 -0.000000647 0.000003423 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007026 RMS 0.000001921 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 0.000000059 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.36D-11 DEPred=-1.37D-11 R=-9.99D-01 Trust test=-9.99D-01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-9.48007144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46402 0.53598 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 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 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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 0.000007 0.000004 NO Predicted change in Energy=-8.816255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737026 2.564749 2 9 0 -3.544784 -1.107367 1.738453 3 9 0 -7.011328 -1.099653 -1.401448 4 8 0 -0.866039 0.263507 -1.274674 5 7 0 -2.120285 2.042334 0.700345 6 7 0 1.542530 -1.025588 0.240074 7 7 0 -1.828675 2.733639 -0.426308 8 7 0 -3.467638 3.764066 0.718053 9 7 0 8.636050 0.981093 -1.648145 10 6 0 -1.556168 -0.220546 -0.145390 11 6 0 -0.890698 -1.571292 0.260476 12 6 0 -1.423974 0.804114 1.004502 13 6 0 -3.034901 -0.459606 -0.480262 14 6 0 -0.808292 -2.532543 -0.929238 15 6 0 0.475836 -1.395591 0.874117 16 6 0 -3.959173 -0.888797 0.467909 17 6 0 -3.520957 -0.258237 -1.770974 18 6 0 2.648818 -0.981785 1.064802 19 6 0 -5.295033 -1.111735 0.193868 20 6 0 -4.854957 -0.468485 -2.098814 21 6 0 -3.099414 2.671295 1.364271 22 6 0 2.405627 -1.334632 2.361001 23 6 0 -5.718564 -0.891597 -1.105096 24 6 0 3.945446 -0.568349 0.497396 25 6 0 -2.664469 3.753308 -0.371644 26 6 0 5.125032 -0.624087 1.248516 27 6 0 4.006338 -0.107657 -0.821912 28 6 0 6.332214 -0.226227 0.702653 29 6 0 5.208925 0.291833 -1.378940 30 6 0 6.379060 0.234959 -0.616912 31 6 0 7.627774 0.647591 -1.187569 32 1 0 -1.534380 -2.011833 1.025343 33 1 0 -0.367374 1.031258 1.152884 34 1 0 -1.840885 0.414385 1.931308 35 1 0 -0.152127 -2.126594 -1.698667 36 1 0 -1.796691 -2.698729 -1.361658 37 1 0 -0.410308 -3.496094 -0.604021 38 1 0 -1.061908 1.216716 -1.353989 39 1 0 -2.822811 0.065058 -2.532458 40 1 0 -5.975418 -1.444188 0.967217 41 1 0 -5.224007 -0.310144 -3.104715 42 1 0 -3.501674 2.306735 2.298579 43 1 0 3.091897 -1.375223 3.193048 44 1 0 -2.689618 4.510790 -1.142061 45 1 0 5.107749 -0.987333 2.269368 46 1 0 3.094599 -0.066033 -1.404032 47 1 0 7.240194 -0.273847 1.292368 48 1 0 5.246052 0.648955 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739299 4.677175 0.000000 4 O 4.621138 4.258392 6.295939 0.000000 5 N 5.098839 3.609360 6.181579 2.939058 0.000000 6 N 2.557018 5.304017 8.710257 3.123689 4.800022 7 N 5.965139 4.731231 6.519579 2.783513 1.353620 8 N 7.173622 4.977753 6.380108 4.795122 2.186329 9 N 9.344851 12.814188 15.787045 9.536462 11.060758 10 C 3.868207 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359759 2.392442 3.842351 12 C 3.690254 2.947928 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913771 14 C 3.907570 4.078736 6.383871 2.817899 5.030544 15 C 1.746421 4.122564 7.830926 3.028290 4.311539 16 C 5.224236 1.354168 3.585332 3.732543 3.468007 17 C 6.263104 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231395 9.970692 4.402058 5.658840 19 C 6.523390 2.334337 2.343256 4.864555 4.503743 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974321 3.823173 6.096911 4.213008 1.339807 22 C 1.715954 5.987204 10.143484 5.145481 5.886047 23 C 7.484983 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611459 11.132780 5.194478 6.606810 25 C 7.101045 5.371557 6.595977 4.028464 2.091107 26 C 4.702330 8.697086 12.431400 6.561040 7.739826 27 C 4.972724 8.035816 11.077404 4.907425 6.668976 28 C 6.075434 9.970174 13.536625 7.480943 8.751634 29 C 6.288948 9.396985 12.299241 6.075925 7.816969 30 C 6.760021 10.287481 13.479584 7.274952 8.788665 31 C 8.189623 11.681933 14.744556 8.502939 10.026674 32 H 2.768345 2.316961 6.059566 3.303624 4.109158 33 H 3.302318 3.874602 7.430176 2.594446 2.073587 34 H 3.426741 2.292639 6.335066 3.354312 2.059988 35 H 4.375195 4.935863 6.942016 2.530222 5.197006 36 H 4.777786 3.898583 5.454453 3.106207 5.180178 37 H 3.805492 4.584555 7.067693 3.846046 5.941345 38 H 5.231075 4.596654 6.384623 0.976351 2.453996 39 H 6.480284 4.487371 4.492150 2.334600 3.854112 40 H 6.918761 2.572204 2.608139 5.835071 5.204720 41 H 8.358691 5.187642 2.592095 4.761304 5.444790 42 H 5.873642 3.460013 6.132809 4.887687 2.128966 43 H 2.451548 6.799495 11.102274 6.189607 6.712682 44 H 8.037829 6.371213 7.086714 4.624115 3.132391 45 H 4.431610 8.669637 12.663314 7.057689 7.992820 46 H 4.903115 7.418962 10.158648 3.976429 6.005717 47 H 6.773649 10.826334 14.527370 8.519946 9.660939 48 H 7.111388 9.874383 12.421807 6.227052 8.113350 6 7 8 9 10 6 N 0.000000 7 N 5.093219 0.000000 8 N 6.947736 2.248898 0.000000 9 N 7.609872 10.680579 12.642907 0.000000 10 C 3.224687 2.979997 4.502930 10.372247 0.000000 11 C 2.493754 4.459137 5.942730 10.045717 1.559517 12 C 3.568236 2.435994 3.608314 10.405380 1.545851 13 C 4.668201 3.413899 4.411646 11.817388 1.534907 14 C 3.027305 5.387652 7.030858 10.102379 2.553246 15 C 1.294894 4.904326 6.495953 8.865637 2.559134 16 C 5.508118 4.296591 4.685436 12.907897 2.568487 17 C 5.502004 3.690971 4.730435 12.220632 2.550360 18 C 1.380567 6.006307 7.749476 6.860023 4.441391 19 C 6.838262 5.214130 5.233314 14.207322 3.858552 20 C 6.834370 4.712670 5.270093 13.576143 3.841790 21 C 6.039736 2.196551 1.321868 12.233255 3.608798 22 C 2.310579 6.499941 7.949292 7.762345 4.818610 23 C 7.385860 5.360441 5.483223 14.486435 4.323989 24 C 2.459529 6.715417 8.589082 5.385711 5.549946 25 C 6.396162 1.319570 1.353749 11.705398 4.131711 26 C 3.743324 7.901481 9.662881 4.826437 6.836977 27 C 2.835624 6.502065 8.556989 4.827242 5.604633 28 C 4.877912 8.754168 10.581105 3.505928 7.933837 29 C 4.218917 7.509843 9.577919 3.506099 6.895699 30 C 5.071038 8.581763 10.544866 2.591169 7.962265 31 C 6.470540 9.713678 11.681267 1.157571 9.283566 32 H 3.325162 4.971258 6.098600 10.933562 2.140047 33 H 2.951537 2.743601 4.155593 9.429205 2.160037 34 H 4.047381 3.307180 3.916462 11.086018 2.190177 35 H 2.800499 5.296374 7.178651 9.321605 2.831435 36 H 4.063908 5.512397 6.991779 11.066402 2.771020 37 H 3.260288 6.391629 7.987808 10.147511 3.500365 38 H 3.788412 1.936383 4.070613 9.705279 1.941835 39 H 5.285135 3.541962 4.966315 11.529380 2.717360 40 H 7.564622 6.049102 5.785927 15.040515 4.718576 41 H 7.581920 5.288361 5.856413 13.996073 4.713669 42 H 6.386377 3.225862 2.150125 12.831925 4.018100 43 H 3.353033 7.361692 8.692836 7.728324 5.838061 44 H 7.104425 2.100426 2.150102 11.873737 4.966246 45 H 4.102472 8.320233 9.925705 5.627656 7.129292 46 H 2.456166 5.747411 7.888971 5.644797 4.820549 47 H 5.842586 9.707894 11.458283 3.488539 8.913248 48 H 4.847533 7.635406 9.765475 3.488565 7.219189 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531736 3.905342 3.075132 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818635 4.482315 17 C 3.573396 3.637196 1.393821 3.638617 4.925894 18 C 3.677313 4.447550 5.913083 4.281665 2.220235 19 C 4.428746 4.394622 2.447022 4.838482 5.817752 20 C 4.743182 4.798096 2.435651 4.690814 6.173751 21 C 4.908801 2.534343 3.634419 6.131015 5.437115 22 C 3.915862 4.591314 6.199822 4.752888 2.436931 23 C 5.063107 5.076352 2.789100 5.180193 6.522414 24 C 4.944726 5.565202 7.049318 5.337731 3.586703 25 C 5.647761 3.482865 4.230563 6.577859 6.158295 26 C 6.169476 6.707368 8.342676 6.602208 4.727622 27 C 5.224439 5.801328 7.058304 5.391870 4.123073 28 C 7.360379 7.830144 9.444395 7.679127 5.974443 29 C 6.585160 7.066723 8.326642 6.662300 5.506887 30 C 7.541999 7.990010 9.440539 7.708090 6.303167 31 C 8.921023 9.314710 10.743315 9.019269 7.718508 32 H 1.092440 2.818188 2.632075 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150942 2.584243 34 H 2.763593 1.088427 2.829347 4.234779 3.124237 35 H 2.166123 4.184945 3.545948 1.089664 2.747348 36 H 2.173305 4.243529 2.706232 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717031 38 H 3.226266 2.421531 2.732427 3.781755 3.762082 39 H 3.769772 3.874665 2.128794 3.657339 4.961786 40 H 5.135174 5.076603 3.422168 5.610726 6.452109 41 H 5.629615 5.706793 3.420859 5.400953 7.035447 42 H 5.100015 2.872167 3.948731 6.410282 5.617552 43 H 4.949695 5.471045 7.202028 5.791727 3.495944 44 H 6.495763 4.466434 5.026135 7.293368 6.997886 45 H 6.352797 6.890034 8.610558 6.900601 4.854690 46 H 4.573728 5.193813 6.211202 4.641300 3.716936 47 H 8.298168 8.735713 10.428534 8.649589 6.869482 48 H 7.048107 7.490981 8.572900 6.996059 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635546 6.828709 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770531 4.311568 6.817393 4.527902 4.993306 22 C 6.655317 7.304535 1.365201 8.002893 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911167 7.809535 1.474491 9.261417 9.175913 25 C 4.891856 4.334074 7.260544 5.559525 5.060128 26 C 9.121524 9.165385 2.508652 10.484648 10.527536 27 C 8.106984 7.588384 2.483274 9.410393 8.960091 28 C 10.315364 10.158977 3.777489 11.672011 11.535151 29 C 9.426493 8.755976 3.761400 10.713397 10.118203 30 C 10.455560 9.979251 4.268880 11.779448 11.353150 31 C 11.805018 11.200674 5.702460 13.114974 12.565611 32 H 2.729755 3.852398 4.308329 3.955254 4.813368 33 H 4.129991 4.489636 3.627329 5.458384 5.741183 34 H 2.885648 4.120917 4.780957 4.156787 5.109401 35 H 4.551900 3.852921 4.097882 5.573250 5.002605 36 H 3.361472 3.016062 5.347724 4.144467 3.856213 37 H 4.532270 4.639141 4.297088 5.493845 5.581732 38 H 4.018288 2.897634 4.945042 5.073154 4.216857 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637174 1.082366 3.407048 41 H 3.833835 2.163779 8.934055 3.395327 1.083100 42 H 3.711076 4.810480 7.082734 4.396803 5.373108 43 H 7.574997 8.343800 2.209195 8.910953 9.590540 44 H 5.775752 4.881626 7.971043 6.339217 5.513370 45 H 9.244676 9.555653 2.738129 10.608536 10.890626 46 H 7.344168 6.628512 2.670668 8.604226 7.990002 47 H 11.246499 11.188686 4.651205 12.611133 12.563069 48 H 9.763959 8.836352 4.628265 10.997769 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880871 0.000000 23 C 5.064772 8.843788 0.000000 24 C 7.802359 2.535992 9.801304 0.000000 25 C 2.091251 7.685073 5.607192 7.944993 0.000000 26 C 8.860838 3.022856 11.099307 1.399540 9.080905 27 C 7.936856 3.768113 9.760558 1.398756 7.720716 28 C 9.888830 4.404176 12.203766 2.419884 9.896015 29 C 9.067279 4.948841 10.994795 2.420110 8.659491 30 C 9.985103 5.207663 12.159768 2.794542 9.706923 31 C 11.210702 6.617582 13.435053 4.228139 10.781534 32 H 4.949332 4.215002 4.827120 5.691298 6.038669 33 H 3.193501 3.840119 6.118095 4.646377 3.874324 34 H 2.645576 4.612651 5.095266 6.041812 4.138875 35 H 6.409979 4.863148 5.732606 4.903155 6.530398 36 H 6.161568 5.777407 4.325810 6.400526 6.584979 37 H 7.010146 4.625231 5.933975 5.362593 7.595332 38 H 3.695425 5.686328 5.117751 5.629181 3.157136 39 H 4.696112 7.296686 3.367186 7.442481 4.277544 40 H 5.036492 8.496855 2.160049 9.970525 6.306259 41 H 5.777085 9.441130 2.140363 9.854986 5.525627 42 H 1.080579 6.939715 5.170003 8.183518 3.150171 43 H 7.619125 1.079313 9.814894 2.940430 8.493798 44 H 3.135821 8.508932 6.193680 8.515254 1.080719 45 H 9.031183 2.725890 11.340424 2.160180 9.479240 46 H 7.315891 4.032307 8.856792 2.142823 6.987135 47 H 10.751117 5.063624 13.193137 3.402070 10.820779 48 H 9.376481 5.889392 11.147960 3.402579 8.736935 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143110 8.073154 7.520613 8.388541 33 H 5.737232 4.932170 6.831431 6.168630 7.020017 34 H 7.075918 6.484039 8.289723 7.789261 8.607736 35 H 6.228308 4.705065 7.171081 5.889983 7.028765 36 H 7.682929 6.378098 8.743783 7.617245 8.718032 37 H 6.505406 5.570974 7.606643 6.820900 7.747028 38 H 6.959872 5.265377 7.809283 6.338721 7.541561 39 H 8.828301 7.042235 9.714178 8.117316 9.400671 40 H 11.134257 10.228527 12.370579 11.558882 12.568299 41 H 11.231732 9.510598 12.167553 10.591825 11.879288 42 H 9.171282 8.481568 10.279505 9.667395 10.508152 43 H 2.911880 4.308460 4.245222 5.306972 5.283363 44 H 9.651455 8.140539 10.355470 8.957829 10.039893 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339504 3.261683 0.000000 34 H 9.971825 2.607921 1.776995 0.000000 35 H 8.275518 3.056800 4.260247 4.741856 0.000000 36 H 10.002436 2.497680 4.720029 4.531782 1.773557 37 H 9.062088 2.474145 4.856488 4.875068 1.772128 38 H 8.709890 4.038313 2.607908 3.470406 3.481986 39 H 10.552858 4.316419 4.532600 4.583821 3.554026 40 H 13.930739 4.477546 6.132900 4.634451 6.440756 41 H 13.029236 5.793658 6.596469 6.109991 5.567803 42 H 11.780094 4.913390 3.572575 2.544425 6.844841 43 H 6.622369 5.148462 4.681877 5.396945 5.917526 44 H 11.017031 6.969707 4.771450 5.191000 7.127660 45 H 4.579729 6.834843 5.941230 7.096661 6.686517 46 H 4.594104 5.578123 4.441523 5.976144 3.856676 47 H 2.673828 8.949026 7.719964 9.129507 8.186903 48 H 2.673286 8.049717 6.655149 8.309857 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983801 4.816390 0.000000 39 H 3.172099 4.713899 2.411614 0.000000 40 H 4.945633 6.135923 6.050701 4.946158 0.000000 41 H 4.526597 6.290902 4.766488 2.496798 4.293170 42 H 6.431094 7.187103 4.525688 5.368882 4.686295 43 H 6.811410 5.584018 6.681900 8.357008 9.336770 44 H 7.267922 8.342358 3.680391 4.659986 7.120906 45 H 7.986521 6.708144 7.486736 9.330532 11.168746 46 H 5.554962 4.968874 4.350230 6.025469 9.475619 47 H 9.725699 8.515243 8.840243 10.770712 13.271316 48 H 7.866936 7.239276 6.419516 8.091020 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245805 0.000000 43 H 10.485727 7.604740 0.000000 44 H 5.789347 4.165970 9.320099 0.000000 45 H 11.665528 9.218128 2.251067 10.132430 0.000000 46 H 8.494182 7.927811 4.779867 7.380590 4.288990 47 H 13.217110 11.093223 4.694037 11.288063 2.451717 48 H 10.537381 10.067898 6.327534 8.914878 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745635 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713444482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2540 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3288 2896. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000752 -0.000003463 -0.000002583 2 9 0.000000483 -0.000002538 -0.000000510 3 9 -0.000000348 0.000001660 0.000000474 4 8 -0.000000381 0.000001711 0.000000728 5 7 0.000000098 -0.000000976 0.000003357 6 7 0.000000065 -0.000000318 -0.000001752 7 7 -0.000000323 0.000000421 0.000004531 8 7 -0.000000058 -0.000000921 0.000006275 9 7 -0.000000386 0.000002526 -0.000000881 10 6 -0.000000019 0.000000144 0.000000271 11 6 0.000000172 -0.000000403 -0.000001788 12 6 0.000000204 -0.000001353 0.000001593 13 6 -0.000000150 0.000000532 0.000000245 14 6 -0.000000152 0.000001210 -0.000003158 15 6 0.000000206 -0.000001294 -0.000001836 16 6 0.000000184 -0.000000805 0.000000001 17 6 -0.000000421 0.000002317 0.000000775 18 6 0.000000325 -0.000001427 -0.000001920 19 6 0.000000147 -0.000000483 0.000000056 20 6 -0.000000564 0.000002706 0.000000768 21 6 0.000000479 -0.000002270 0.000004652 22 6 0.000000665 -0.000003207 -0.000002287 23 6 -0.000000271 0.000001317 0.000000351 24 6 0.000000181 -0.000000572 -0.000001718 25 6 -0.000000029 0.000000304 0.000005880 26 6 0.000000409 -0.000001593 -0.000002101 27 6 -0.000000204 0.000001269 -0.000001118 28 6 0.000000206 -0.000000781 -0.000001983 29 6 -0.000000255 0.000002051 -0.000000816 30 6 -0.000000111 0.000001041 -0.000001303 31 6 -0.000000582 0.000001775 -0.000000900 32 1 0.000000348 -0.000001489 -0.000002250 33 1 0.000000250 -0.000001639 0.000001648 34 1 0.000000515 -0.000002766 0.000001170 35 1 -0.000000385 0.000002305 -0.000002769 36 1 -0.000000273 0.000001787 -0.000003119 37 1 -0.000000047 0.000000792 -0.000004585 38 1 -0.000000377 0.000001793 0.000002079 39 1 -0.000000682 0.000003378 0.000000970 40 1 0.000000293 -0.000001567 -0.000000279 41 1 -0.000000818 0.000004082 0.000001091 42 1 0.000000504 -0.000003296 0.000004261 43 1 0.000000904 -0.000004318 -0.000002600 44 1 -0.000000460 0.000001497 0.000007042 45 1 0.000000632 -0.000003004 -0.000002605 46 1 -0.000000395 0.000002015 -0.000000796 47 1 0.000000339 -0.000001594 -0.000002201 48 1 -0.000000671 0.000003444 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007042 RMS 0.000001922 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 0.000000040 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.36D-12 DEPred=-8.82D-12 R=-1.55D-01 Trust test=-1.55D-01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.39584775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 -0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 -0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12055 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13182 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81663 -0.00000 0.00000 -0.00000 -0.00000 -2.81663 D6 -0.73525 -0.00000 0.00000 -0.00000 -0.00000 -0.73525 D7 1.38508 0.00000 0.00000 -0.00000 -0.00000 1.38508 D8 3.11692 0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 0.00000 0.00000 0.00001 0.00001 -0.97696 D11 1.11343 -0.00000 0.00000 0.00001 0.00001 1.11344 D12 -3.11122 -0.00000 0.00000 0.00001 0.00001 -3.11121 D13 2.13488 0.00000 0.00000 0.00002 0.00002 2.13491 D14 -2.05790 0.00000 0.00000 0.00002 0.00002 -2.05788 D15 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D16 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D19 0.02879 -0.00000 0.00000 -0.00001 -0.00001 0.02878 D20 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D23 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91610 -0.00000 0.00000 -0.00001 -0.00001 -0.91610 D31 1.25361 -0.00000 0.00000 -0.00001 -0.00001 1.25360 D32 -2.98165 -0.00000 0.00000 -0.00001 -0.00001 -2.98166 D33 -2.98550 0.00000 0.00000 -0.00001 -0.00001 -2.98551 D34 -0.81580 -0.00000 0.00000 -0.00001 -0.00001 -0.81581 D35 1.23212 0.00000 0.00000 -0.00001 -0.00001 1.23212 D36 1.17729 -0.00000 0.00000 -0.00001 -0.00001 1.17728 D37 -2.93619 -0.00000 0.00000 -0.00001 -0.00001 -2.93620 D38 -0.88826 -0.00000 0.00000 -0.00001 -0.00001 -0.88827 D39 1.16604 -0.00000 0.00000 -0.00000 -0.00000 1.16604 D40 -0.92013 -0.00000 0.00000 -0.00000 -0.00000 -0.92014 D41 -3.02202 0.00000 0.00000 -0.00000 -0.00000 -3.02202 D42 -3.06685 -0.00000 0.00000 -0.00001 -0.00001 -3.06685 D43 1.13016 0.00000 0.00000 -0.00001 -0.00001 1.13015 D44 -0.97173 0.00000 0.00000 -0.00000 -0.00000 -0.97173 D45 -0.95595 -0.00000 0.00000 -0.00000 -0.00000 -0.95596 D46 -3.04213 -0.00000 0.00000 -0.00000 -0.00000 -3.04213 D47 1.13917 -0.00000 0.00000 -0.00000 -0.00000 1.13917 D48 -3.09707 -0.00000 0.00000 -0.00001 -0.00001 -3.09708 D49 0.04884 -0.00000 0.00000 -0.00000 -0.00000 0.04883 D50 1.12767 -0.00000 0.00000 -0.00001 -0.00001 1.12766 D51 -2.00961 -0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 -0.00000 0.00000 -0.00001 -0.00001 -0.99023 D53 2.15569 -0.00000 0.00000 -0.00000 -0.00000 2.15568 D54 1.12582 0.00000 0.00000 -0.00001 -0.00001 1.12581 D55 -0.97758 0.00000 0.00000 -0.00001 -0.00001 -0.97759 D56 -3.06614 0.00000 0.00000 -0.00001 -0.00001 -3.06614 D57 -1.07461 -0.00000 0.00000 -0.00001 -0.00001 -1.07462 D58 3.10518 -0.00000 0.00000 -0.00001 -0.00001 3.10517 D59 1.01662 -0.00000 0.00000 -0.00001 -0.00001 1.01662 D60 -3.11871 -0.00000 0.00000 -0.00001 -0.00001 -3.11871 D61 1.06108 -0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02747 -0.00000 0.00000 -0.00001 -0.00001 -1.02748 D63 1.94309 -0.00000 0.00000 -0.00001 -0.00001 1.94308 D64 -1.22962 -0.00000 0.00000 -0.00002 -0.00002 -1.22963 D65 -2.15645 0.00000 0.00000 -0.00001 -0.00001 -2.15647 D66 0.95402 -0.00000 0.00000 -0.00002 -0.00002 0.95401 D67 -0.09505 -0.00000 0.00000 -0.00001 -0.00001 -0.09507 D68 3.01542 -0.00000 0.00000 -0.00002 -0.00002 3.01541 D69 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D71 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12995 -0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13901 0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D80 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13401 -0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D88 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03538 0.00000 0.00000 0.00003 0.00003 -3.03535 D90 0.10681 0.00000 0.00000 0.00003 0.00003 0.10684 D91 0.11101 0.00000 0.00000 0.00003 0.00003 0.11104 D92 -3.02998 0.00000 0.00000 0.00003 0.00003 -3.02995 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 0.00000 0.00000 0.01244 D103 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14085 D119 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.782963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.736982 2.564763 2 9 0 -3.544794 -1.107388 1.738443 3 9 0 -7.011315 -1.099689 -1.401483 4 8 0 -0.866038 0.263523 -1.274659 5 7 0 -2.120306 2.042340 0.700355 6 7 0 1.542533 -1.025580 0.240079 7 7 0 -1.828695 2.733645 -0.426297 8 7 0 -3.467650 3.764079 0.718069 9 7 0 8.636062 0.981037 -1.648171 10 6 0 -1.556173 -0.220538 -0.145381 11 6 0 -0.890696 -1.571280 0.260486 12 6 0 -1.423994 0.804120 1.004514 13 6 0 -3.034901 -0.459608 -0.480264 14 6 0 -0.808285 -2.532531 -0.929228 15 6 0 0.475838 -1.395571 0.874126 16 6 0 -3.959175 -0.888814 0.467897 17 6 0 -3.520950 -0.258235 -1.770978 18 6 0 2.648821 -0.981767 1.064806 19 6 0 -5.295031 -1.111764 0.193846 20 6 0 -4.854946 -0.468494 -2.098829 21 6 0 -3.099429 2.671305 1.364284 22 6 0 2.405628 -1.334593 2.361011 23 6 0 -5.718556 -0.891622 -1.105119 24 6 0 3.945450 -0.568344 0.497395 25 6 0 -2.664483 3.753318 -0.371630 26 6 0 5.125041 -0.624106 1.248505 27 6 0 4.006340 -0.107644 -0.821910 28 6 0 6.332225 -0.226261 0.702636 29 6 0 5.208929 0.291833 -1.378944 30 6 0 6.379069 0.234935 -0.616925 31 6 0 7.627785 0.647551 -1.187590 32 1 0 -1.534375 -2.011824 1.025353 33 1 0 -0.367397 1.031268 1.152908 34 1 0 -1.840913 0.414387 1.931315 35 1 0 -0.152127 -2.126577 -1.698660 36 1 0 -1.796684 -2.698728 -1.361643 37 1 0 -0.410290 -3.496078 -0.604011 38 1 0 -1.061915 1.216730 -1.353975 39 1 0 -2.822803 0.065072 -2.532456 40 1 0 -5.975418 -1.444230 0.967188 41 1 0 -5.223991 -0.310150 -3.104731 42 1 0 -3.501689 2.306745 2.298594 43 1 0 3.091897 -1.375172 3.193059 44 1 0 -2.689631 4.510801 -1.142046 45 1 0 5.107760 -0.987361 2.269354 46 1 0 3.094598 -0.066002 -1.404025 47 1 0 7.240209 -0.273899 1.292344 48 1 0 5.246054 0.648962 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418659 0.000000 3 F 8.739304 4.677175 0.000000 4 O 4.621125 4.258392 6.295940 0.000000 5 N 5.098824 3.609373 6.181589 2.939057 0.000000 6 N 2.557018 5.304025 8.710255 3.123689 4.800039 7 N 5.965121 4.731239 6.519585 2.783510 1.353619 8 N 7.173605 4.977781 6.380149 4.795127 2.186329 9 N 9.344851 12.814207 15.787042 9.536469 11.060804 10 C 3.868200 2.879220 5.666505 1.409208 2.480752 11 C 2.833562 3.073075 6.359758 2.392442 3.842353 12 C 3.690241 2.947932 6.374282 2.407943 1.452773 13 C 5.022892 2.366911 4.131612 2.420320 2.913776 14 C 3.907577 4.078722 6.383858 2.817903 5.030545 15 C 1.746421 4.122569 7.830926 3.028283 4.311541 16 C 5.224239 1.354168 3.585333 3.732543 3.468017 17 C 6.263103 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231406 9.970693 4.402054 5.658853 19 C 6.523395 2.334337 2.343256 4.864555 4.503754 20 C 7.400926 4.104794 2.352578 4.138416 4.649513 21 C 5.974306 3.823201 6.096943 4.213012 1.339807 22 C 1.715954 5.987214 10.143488 5.145470 5.886045 23 C 7.484987 3.585755 1.342517 4.990995 4.981493 24 C 3.981276 7.611473 11.132779 5.194478 6.606834 25 C 7.101026 5.371575 6.596001 4.028466 2.091107 26 C 4.702330 8.697105 12.431402 6.561042 7.739861 27 C 4.972723 8.035827 11.077400 4.907425 6.668996 28 C 6.075434 9.970194 13.536626 7.480947 8.751676 29 C 6.288948 9.396998 12.299236 6.075928 7.816997 30 C 6.760021 10.287499 13.479582 7.274957 8.788703 31 C 8.189622 11.681951 14.744553 8.502946 10.026716 32 H 2.768347 2.316956 6.059571 3.303624 4.109159 33 H 3.302293 3.874603 7.430178 2.594448 2.073586 34 H 3.426738 2.292642 6.335064 3.354312 2.059989 35 H 4.375205 4.935849 6.941993 2.530222 5.197006 36 H 4.777790 3.898561 5.454437 3.106219 5.180182 37 H 3.805503 4.584544 7.067686 3.846047 5.941347 38 H 5.231060 4.596657 6.384623 0.976351 2.453996 39 H 6.480281 4.487372 4.492149 2.334601 3.854109 40 H 6.918768 2.572203 2.608140 5.835071 5.204734 41 H 8.358691 5.187642 2.592095 4.761304 5.444791 42 H 5.873630 3.460048 6.132850 4.887693 2.128966 43 H 2.451548 6.799506 11.102279 6.189594 6.712676 44 H 8.037809 6.371230 7.086738 4.624116 3.132392 45 H 4.431610 8.669657 12.663319 7.057691 7.992858 46 H 4.903115 7.418969 10.158641 3.976425 6.005725 47 H 6.773649 10.826356 14.527373 8.519951 9.660986 48 H 7.111388 9.874395 12.421799 6.227055 8.113374 6 7 8 9 10 6 N 0.000000 7 N 5.093231 0.000000 8 N 6.947751 2.248898 0.000000 9 N 7.609872 10.680625 12.642953 0.000000 10 C 3.224694 2.979996 4.502939 10.372261 0.000000 11 C 2.493754 4.459136 5.942738 10.045716 1.559517 12 C 3.568256 2.435994 3.608315 10.405420 1.545851 13 C 4.668204 3.413899 4.411667 11.817396 1.534907 14 C 3.027297 5.387651 7.030868 10.102363 2.553246 15 C 1.294893 4.904324 6.495955 8.865636 2.559134 16 C 5.508122 4.296596 4.685466 12.907908 2.568487 17 C 5.502003 3.690967 4.730455 12.220631 2.550360 18 C 1.380567 6.006315 7.749484 6.860022 4.441395 19 C 6.838264 5.214138 5.233352 14.207329 3.858552 20 C 6.834367 4.712669 5.270121 13.576138 3.841790 21 C 6.039753 2.196550 1.321868 12.233301 3.608806 22 C 2.310579 6.499933 7.949283 7.762345 4.818608 23 C 7.385859 5.360446 5.483260 14.486435 4.323989 24 C 2.459529 6.715437 8.589100 5.385710 5.549954 25 C 6.396174 1.319570 1.353749 11.705444 4.131715 26 C 3.743323 7.901512 9.662912 4.826437 6.836988 27 C 2.835625 6.502082 8.557003 4.827241 5.604640 28 C 4.877911 8.754207 10.581143 3.505928 7.933850 29 C 4.218918 7.509869 9.577943 3.506098 6.895709 30 C 5.071038 8.581799 10.544901 2.591169 7.962278 31 C 6.470540 9.713720 11.681308 1.157571 9.283580 32 H 3.325161 4.971256 6.098609 10.933560 2.140047 33 H 2.951561 2.743605 4.155588 9.429254 2.160037 34 H 4.047406 3.307180 3.916462 11.086064 2.190177 35 H 2.800496 5.296371 7.178656 9.321592 2.831432 36 H 4.063903 5.512401 6.991795 11.066389 2.771022 37 H 3.260271 6.391628 7.987818 10.147478 3.500365 38 H 3.788417 1.936380 4.070616 9.705300 1.941836 39 H 5.285133 3.541954 4.966326 11.529377 2.717361 40 H 7.564625 6.049111 5.785969 15.040524 4.718576 41 H 7.581915 5.288358 5.856439 13.996063 4.713669 42 H 6.386396 3.225861 2.150125 12.831970 4.018110 43 H 3.353033 7.361680 8.692821 7.728324 5.838057 44 H 7.104435 2.100427 2.150102 11.873783 4.966250 45 H 4.102470 8.320266 9.925740 5.627656 7.129303 46 H 2.456170 5.747415 7.888973 5.644796 4.820553 47 H 5.842585 9.707939 11.458329 3.488539 8.913262 48 H 4.847534 7.635429 9.765495 3.488564 7.219197 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075126 0.000000 15 C 1.508258 2.909468 3.877588 2.488722 0.000000 16 C 3.150293 3.095340 1.391945 3.818622 4.482317 17 C 3.573398 3.637194 1.393821 3.638615 4.925894 18 C 3.677313 4.447567 5.913086 4.281661 2.220236 19 C 4.428743 4.394625 2.447022 4.838467 5.817754 20 C 4.743183 4.798095 2.435651 4.690808 6.173750 21 C 4.908809 2.534343 3.634438 6.131024 5.437120 22 C 3.915862 4.591316 6.199822 4.752890 2.436931 23 C 5.063106 5.076352 2.789100 5.180181 6.522414 24 C 4.944726 5.565228 7.049323 5.337723 3.586703 25 C 5.647764 3.482866 4.230574 6.577864 6.158294 26 C 6.169474 6.707401 8.342683 6.602194 4.727622 27 C 5.224440 5.801351 7.058306 5.391866 4.123074 28 C 7.360377 7.830182 9.444403 7.679111 5.974442 29 C 6.585161 7.066752 8.326646 6.662293 5.506887 30 C 7.541998 7.990046 9.440545 7.708078 6.303167 31 C 8.921022 9.314748 10.743323 9.019254 7.718508 32 H 1.092440 2.818184 2.632079 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150944 2.584243 34 H 2.763595 1.088427 2.829345 4.234779 3.124249 35 H 2.166123 4.184948 3.545936 1.089664 2.747351 36 H 2.173305 4.243529 2.706228 1.091575 3.444015 37 H 2.164022 4.701772 4.015477 1.092057 2.717029 38 H 3.226266 2.421532 2.732426 3.781758 3.762078 39 H 3.769775 3.874663 2.128795 3.657344 4.961785 40 H 5.135170 5.076606 3.422168 5.610709 6.452111 41 H 5.629616 5.706792 3.420859 5.400949 7.035446 42 H 5.100025 2.872166 3.948753 6.410293 5.617559 43 H 4.949696 5.471043 7.202029 5.791731 3.495945 44 H 6.495766 4.466435 5.026145 7.293373 6.997884 45 H 6.352793 6.890068 8.610566 6.900584 4.854688 46 H 4.573731 5.193827 6.211201 4.641303 3.716938 47 H 8.298165 8.735754 10.428544 8.649570 6.869481 48 H 7.048109 7.491007 8.572902 6.996055 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635552 6.828707 0.000000 19 C 1.381782 2.781440 7.992513 0.000000 20 C 2.750847 1.389691 8.159568 2.421534 0.000000 21 C 3.770560 4.311584 6.817404 4.527936 4.993329 22 C 6.655322 7.304533 1.365201 8.002900 8.564825 23 C 2.360044 2.382019 8.644634 1.383888 1.382866 24 C 7.911174 7.809534 1.474491 9.261422 9.175910 25 C 4.891874 4.334082 7.260550 5.559548 5.060143 26 C 9.121535 9.165386 2.508652 10.484657 10.527536 27 C 8.106989 7.588380 2.483274 9.410395 8.960085 28 C 10.315377 10.158979 3.777489 11.672021 11.535149 29 C 9.426499 8.755973 3.761400 10.713400 10.118197 30 C 10.455570 9.979250 4.268880 11.779455 11.353147 31 C 11.805029 11.200673 5.702460 13.114981 12.565607 32 H 2.729756 3.852405 4.308329 3.955256 4.813375 33 H 4.129992 4.489636 3.627346 5.458385 5.741183 34 H 2.885648 4.120913 4.780982 4.156786 5.109397 35 H 4.551884 3.852908 4.097883 5.573230 5.002587 36 H 3.361454 3.016066 5.347721 4.144446 3.856209 37 H 4.532263 4.639143 4.297077 5.493836 5.581731 38 H 4.018290 2.897631 4.945043 5.073155 4.216856 39 H 3.347142 1.082491 6.631352 3.863881 2.145305 40 H 2.150119 3.863748 8.637181 1.082366 3.407048 41 H 3.833835 2.163779 8.934051 3.395327 1.083100 42 H 3.711111 4.810500 7.082748 4.396845 5.373136 43 H 7.575003 8.343798 2.209195 8.910961 9.590540 44 H 5.775769 4.881634 7.971046 6.339240 5.513384 45 H 9.244689 9.555655 2.738128 10.608547 10.890627 46 H 7.344170 6.628505 2.670668 8.604225 7.989994 47 H 11.246513 11.188688 4.651204 12.611145 12.563069 48 H 9.763963 8.836348 4.628264 10.997770 10.167132 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064803 8.843791 0.000000 24 C 7.802381 2.535992 9.801304 0.000000 25 C 2.091251 7.685063 5.607213 7.945010 0.000000 26 C 8.860872 3.022858 11.099311 1.399540 9.080934 27 C 7.936873 3.768112 9.760555 1.398756 7.720729 28 C 9.888871 4.404176 12.203770 2.419884 9.896052 29 C 9.067304 4.948840 10.994793 2.420109 8.659514 30 C 9.985140 5.207663 12.159769 2.794542 9.706957 31 C 11.210743 6.617581 13.435053 4.228139 10.781575 32 H 4.949340 4.215002 4.827125 5.691297 6.038674 33 H 3.193494 3.840114 6.118096 4.646408 3.874323 34 H 2.645575 4.612665 5.095263 6.041845 4.138875 35 H 6.409984 4.863155 5.732585 4.903151 6.530399 36 H 6.161580 5.777408 4.325796 6.400521 6.584990 37 H 7.010155 4.625231 5.933969 5.362573 7.595337 38 H 3.695428 5.686318 5.117751 5.629188 3.157136 39 H 4.696122 7.296681 3.367186 7.442476 4.277545 40 H 5.036529 8.496863 2.160049 9.970532 6.306285 41 H 5.777104 9.441128 2.140363 9.854979 5.525640 42 H 1.080579 6.939714 5.170040 8.183541 3.150172 43 H 7.619115 1.079313 9.814898 2.940430 8.493782 44 H 3.135821 8.508919 6.193701 8.515268 1.080719 45 H 9.031220 2.725892 11.340429 2.160180 9.479272 46 H 7.315897 4.032306 8.856786 2.142824 6.987135 47 H 10.751164 5.063625 13.193142 3.402070 10.820823 48 H 9.376502 5.889390 11.147955 3.402579 8.736954 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433597 32 H 6.806128 6.143111 8.073151 7.520614 8.388539 33 H 5.737271 4.932200 6.831475 6.168667 7.020061 34 H 7.075960 6.484068 8.289768 7.789295 8.607777 35 H 6.228299 4.705065 7.171070 5.889979 7.028756 36 H 7.682917 6.378097 8.743769 7.617242 8.718023 37 H 6.505377 5.570959 7.606611 6.820880 7.747000 38 H 6.959885 5.265384 7.809300 6.338733 7.541578 39 H 8.828298 7.042229 9.714176 8.117310 9.400667 40 H 11.134268 10.228530 12.370590 11.558887 12.568307 41 H 11.231727 9.510588 12.167547 10.591815 11.879280 42 H 9.171316 8.481587 10.279545 9.667421 10.508188 43 H 2.911883 4.308458 4.245224 5.306971 5.283362 44 H 9.651482 8.140550 10.355505 8.957850 10.039925 45 H 1.083690 3.397490 2.129130 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793598 0.000000 33 H 8.339550 3.261674 0.000000 34 H 9.971869 2.607918 1.776995 0.000000 35 H 8.275507 3.056800 4.260255 4.741858 0.000000 36 H 10.002424 2.497677 4.720032 4.531778 1.773557 37 H 9.062056 2.474147 4.856488 4.875070 1.772128 38 H 8.709910 4.038314 2.607914 3.470407 3.481985 39 H 10.552854 4.316428 4.532600 4.583817 3.554019 40 H 13.930748 4.477545 6.132902 4.634450 6.440734 41 H 13.029227 5.793665 6.596469 6.109987 5.567786 42 H 11.780135 4.913401 3.572566 2.544423 6.844849 43 H 6.622369 5.148462 4.681867 5.396956 5.917535 44 H 11.017071 6.969712 4.771451 5.191000 7.127660 45 H 4.579729 6.834838 5.941267 7.096705 6.686506 46 H 4.594103 5.578126 4.441544 5.976164 3.856683 47 H 2.673828 8.949022 7.720011 9.129556 8.186889 48 H 2.673285 8.049718 6.655184 8.309887 6.110490 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983811 4.816391 0.000000 39 H 3.172114 4.713906 2.411609 0.000000 40 H 4.945607 6.135911 6.050703 4.946158 0.000000 41 H 4.526598 6.290903 4.766486 2.496797 4.293170 42 H 6.431107 7.187115 4.525692 5.368894 4.686341 43 H 6.811412 5.584022 6.681887 8.357002 9.336780 44 H 7.267935 8.342362 3.680392 4.659987 7.120931 45 H 7.986505 6.708111 7.486749 9.330531 11.168759 46 H 5.554969 4.968871 4.350230 6.025459 9.475618 47 H 9.725682 8.515206 8.840262 10.770710 13.271330 48 H 7.866936 7.239260 6.419527 8.091013 11.901746 41 42 43 44 45 41 H 0.000000 42 H 6.245830 0.000000 43 H 10.485725 7.604732 0.000000 44 H 5.789359 4.165970 9.320079 0.000000 45 H 11.665525 9.218167 2.251073 10.132460 0.000000 46 H 8.494170 7.927818 4.779865 7.380586 4.288990 47 H 13.217105 11.093270 4.694040 11.288106 2.451717 48 H 10.537368 10.067920 6.327532 8.914895 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626619 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7700898912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3109 1660. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000673 -0.000003475 -0.000002576 2 9 0.000000484 -0.000002511 -0.000000541 3 9 -0.000000218 0.000001707 0.000000573 4 8 -0.000000400 0.000001661 0.000000700 5 7 0.000000186 -0.000001279 0.000003742 6 7 0.000000387 -0.000000013 -0.000001722 7 7 0.000000042 0.000000430 0.000003906 8 7 0.000000257 -0.000001278 0.000006145 9 7 -0.000000536 0.000002571 -0.000000776 10 6 -0.000000037 0.000000321 0.000000166 11 6 0.000000073 -0.000000399 -0.000001694 12 6 0.000000329 -0.000001358 0.000001605 13 6 -0.000000150 0.000000579 0.000000062 14 6 -0.000000100 0.000001104 -0.000003304 15 6 0.000000321 -0.000001512 -0.000001666 16 6 -0.000000155 -0.000000908 0.000000163 17 6 -0.000000435 0.000002258 0.000000727 18 6 -0.000000076 -0.000001520 -0.000002181 19 6 0.000000471 -0.000000414 0.000000270 20 6 -0.000000606 0.000002669 0.000000862 21 6 0.000000014 -0.000001837 0.000004625 22 6 0.000000794 -0.000003282 -0.000002236 23 6 -0.000000440 0.000001357 0.000000052 24 6 0.000000297 -0.000000556 -0.000001696 25 6 -0.000000520 0.000000529 0.000006383 26 6 0.000000374 -0.000001674 -0.000002063 27 6 -0.000000301 0.000001285 -0.000001184 28 6 0.000000122 -0.000000931 -0.000001432 29 6 -0.000000611 0.000002007 -0.000000958 30 6 -0.000000207 0.000001097 -0.000001393 31 6 -0.000000009 0.000001867 -0.000001186 32 1 0.000000340 -0.000001435 -0.000002252 33 1 0.000000341 -0.000001643 0.000001650 34 1 0.000000502 -0.000002769 0.000001137 35 1 -0.000000375 0.000002337 -0.000002740 36 1 -0.000000244 0.000001815 -0.000003097 37 1 -0.000000090 0.000000825 -0.000004544 38 1 -0.000000389 0.000001781 0.000002171 39 1 -0.000000620 0.000003360 0.000001008 40 1 0.000000236 -0.000001545 -0.000000310 41 1 -0.000000851 0.000004079 0.000001083 42 1 0.000000542 -0.000003303 0.000004174 43 1 0.000000905 -0.000004321 -0.000002635 44 1 -0.000000382 0.000001381 0.000007025 45 1 0.000000622 -0.000002933 -0.000002660 46 1 -0.000000331 0.000001950 -0.000000757 47 1 0.000000407 -0.000001520 -0.000002197 48 1 -0.000000636 0.000003445 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007025 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000082 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.59D-11 DEPred=-9.78D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.27199271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861352D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 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2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 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0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.484632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737068 2.564737 2 9 0 -3.544777 -1.107357 1.738460 3 9 0 -7.011340 -1.099618 -1.401418 4 8 0 -0.866039 0.263488 -1.274687 5 7 0 -2.120261 2.042328 0.700335 6 7 0 1.542525 -1.025597 0.240072 7 7 0 -1.828647 2.733629 -0.426321 8 7 0 -3.467611 3.764062 0.718036 9 7 0 8.636032 0.981154 -1.648121 10 6 0 -1.556165 -0.220557 -0.145397 11 6 0 -0.890703 -1.571307 0.260469 12 6 0 -1.423956 0.804105 1.004491 13 6 0 -3.034902 -0.459607 -0.480260 14 6 0 -0.808301 -2.532558 -0.929246 15 6 0 0.475833 -1.395614 0.874111 16 6 0 -3.959172 -0.888787 0.467919 17 6 0 -3.520964 -0.258236 -1.770969 18 6 0 2.648813 -0.981803 1.064798 19 6 0 -5.295035 -1.111714 0.193887 20 6 0 -4.854969 -0.468472 -2.098800 21 6 0 -3.099391 2.671291 1.364256 22 6 0 2.405625 -1.334669 2.360993 23 6 0 -5.718573 -0.891575 -1.105075 24 6 0 3.945439 -0.568352 0.497398 25 6 0 -2.664438 3.753301 -0.371659 26 6 0 5.125021 -0.624067 1.248526 27 6 0 4.006332 -0.107668 -0.821913 28 6 0 6.332200 -0.226192 0.702668 29 6 0 5.208917 0.291837 -1.378937 30 6 0 6.379048 0.234986 -0.616900 31 6 0 7.627759 0.647636 -1.187552 32 1 0 -1.534388 -2.011843 1.025336 33 1 0 -0.367354 1.031242 1.152866 34 1 0 -1.840864 0.414380 1.931300 35 1 0 -0.152125 -2.126616 -1.698669 36 1 0 -1.796699 -2.698731 -1.361672 37 1 0 -0.410331 -3.496114 -0.604025 38 1 0 -1.061898 1.216699 -1.354000 39 1 0 -2.822819 0.065052 -2.532457 40 1 0 -5.975419 -1.444159 0.967240 41 1 0 -5.224025 -0.310130 -3.104699 42 1 0 -3.501655 2.306733 2.298564 43 1 0 3.091897 -1.375272 3.193037 44 1 0 -2.689584 4.510781 -1.142078 45 1 0 5.107737 -0.987303 2.269381 46 1 0 3.094596 -0.066062 -1.404039 47 1 0 7.240178 -0.273791 1.292389 48 1 0 5.246044 0.648952 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621149 4.258392 6.295939 0.000000 5 N 5.098852 3.609358 6.181574 2.939056 0.000000 6 N 2.557018 5.304007 8.710257 3.123686 4.800000 7 N 5.965152 4.731232 6.519579 2.783512 1.353620 8 N 7.173637 4.977745 6.380086 4.795116 2.186329 9 N 9.344851 12.814168 15.787043 9.536449 11.060703 10 C 3.868214 2.879220 5.666505 1.409208 2.480748 11 C 2.833561 3.073079 6.359761 2.392443 3.842349 12 C 3.690266 2.947928 6.374278 2.407943 1.452772 13 C 5.022895 2.366911 4.131611 2.420320 2.913769 14 C 3.907563 4.078744 6.383883 2.817896 5.030542 15 C 1.746420 4.122559 7.830926 3.028295 4.311536 16 C 5.224234 1.354168 3.585332 3.732544 3.468004 17 C 6.263107 3.610770 3.609324 2.750839 3.655394 18 C 2.534896 6.231383 9.970690 4.402059 5.658822 19 C 6.523386 2.334337 2.343256 4.864554 4.503738 20 C 7.400926 4.104795 2.352578 4.138416 4.649506 21 C 5.974335 3.823164 6.096889 4.213003 1.339807 22 C 1.715954 5.987194 10.143482 5.145489 5.886046 23 C 7.484981 3.585756 1.342516 4.990994 4.981480 24 C 3.981276 7.611445 11.132779 5.194474 6.606780 25 C 7.101059 5.371554 6.595968 4.028461 2.091107 26 C 4.702330 8.697068 12.431397 6.561034 7.739786 27 C 4.972724 8.035803 11.077405 4.907419 6.668947 28 C 6.075434 9.970155 13.536621 7.480934 8.751587 29 C 6.288948 9.396970 12.299241 6.075917 7.816932 30 C 6.760021 10.287463 13.479582 7.274942 8.788619 31 C 8.189623 11.681914 14.744554 8.502927 10.026623 32 H 2.768345 2.316960 6.059563 3.303623 4.109158 33 H 3.302336 3.874602 7.430175 2.594446 2.073587 34 H 3.426748 2.292638 6.335063 3.354311 2.059988 35 H 4.375183 4.935872 6.942040 2.530224 5.197006 36 H 4.777783 3.898598 5.454469 3.106193 5.180174 37 H 3.805482 4.584555 7.067698 3.846046 5.941343 38 H 5.231085 4.596654 6.384625 0.976351 2.453994 39 H 6.480288 4.487371 4.492150 2.334598 3.854108 40 H 6.918756 2.572205 2.608137 5.835071 5.204717 41 H 8.358693 5.187642 2.592095 4.761304 5.444785 42 H 5.873656 3.459998 6.132780 4.887682 2.128966 43 H 2.451549 6.799486 11.102270 6.189616 6.712685 44 H 8.037842 6.371211 7.086707 4.624110 3.132391 45 H 4.431610 8.669618 12.663309 7.057683 7.992779 46 H 4.903115 7.418953 10.158651 3.976426 6.005699 47 H 6.773650 10.826313 14.527366 8.519936 9.660887 48 H 7.111389 9.874370 12.421809 6.227043 8.113316 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947715 2.248898 0.000000 9 N 7.609873 10.680518 12.642841 0.000000 10 C 3.224679 2.979996 4.502924 10.372230 0.000000 11 C 2.493754 4.459136 5.942725 10.045717 1.559517 12 C 3.568214 2.435993 3.608314 10.405338 1.545850 13 C 4.668197 3.413900 4.411635 11.817377 1.534908 14 C 3.027312 5.387650 7.030853 10.102394 2.553247 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508112 4.296592 4.685424 12.907884 2.568488 17 C 5.502004 3.690972 4.730420 12.220627 2.550360 18 C 1.380567 6.006290 7.749459 6.860024 4.441386 19 C 6.838258 5.214131 5.233297 14.207312 3.858552 20 C 6.834371 4.712671 5.270074 13.576142 3.841790 21 C 6.039714 2.196551 1.321868 12.233198 3.608792 22 C 2.310579 6.499941 7.949294 7.762345 4.818611 23 C 7.385859 5.360442 5.483203 14.486431 4.323990 24 C 2.459530 6.715386 8.589051 5.385711 5.549936 25 C 6.396141 1.319570 1.353749 11.705331 4.131708 26 C 3.743326 7.901439 9.662837 4.826437 6.836965 27 C 2.835622 6.502034 8.556960 4.827242 5.604622 28 C 4.877913 8.754118 10.581052 3.505928 7.933823 29 C 4.218915 7.509803 9.577879 3.506100 6.895687 30 C 5.071038 8.581713 10.544815 2.591169 7.962251 31 C 6.470541 9.713623 11.681207 1.157571 9.283550 32 H 3.325163 4.971258 6.098596 10.933565 2.140046 33 H 2.951511 2.743599 4.155596 9.429156 2.160037 34 H 4.047358 3.307180 3.916463 11.085975 2.190176 35 H 2.800499 5.296374 7.178649 9.321614 2.831439 36 H 4.063911 5.512390 6.991768 11.066412 2.771016 37 H 3.260307 6.391628 7.987801 10.147548 3.500365 38 H 3.788399 1.936381 4.070608 9.705248 1.941835 39 H 5.285135 3.541962 4.966300 11.529378 2.717359 40 H 7.564618 6.049102 5.785912 15.040504 4.718577 41 H 7.581924 5.288361 5.856392 13.996078 4.713670 42 H 6.386357 3.225862 2.150124 12.831871 4.018093 43 H 3.353033 7.361696 8.692843 7.728324 5.838064 44 H 7.104404 2.100426 2.150102 11.873665 4.966243 45 H 4.102475 8.320190 9.925660 5.627656 7.129280 46 H 2.456162 5.747393 7.888955 5.644798 4.820542 47 H 5.842588 9.707838 11.458223 3.488538 8.913232 48 H 4.847531 7.635368 9.765438 3.488566 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508259 2.909460 3.877588 2.488722 0.000000 16 C 3.150297 3.095337 1.391946 3.818644 4.482313 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447533 5.913079 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838492 5.817750 20 C 4.743184 4.798095 2.435651 4.690824 6.173754 21 C 4.908797 2.534343 3.634407 6.131010 5.437112 22 C 3.915862 4.591312 6.199821 4.752886 2.436930 23 C 5.063109 5.076350 2.789100 5.180204 6.522415 24 C 4.944726 5.565176 7.049312 5.337739 3.586703 25 C 5.647758 3.482864 4.230559 6.577855 6.158293 26 C 6.169477 6.707334 8.342667 6.602222 4.727623 27 C 5.224437 5.801303 7.058298 5.391874 4.123073 28 C 7.360380 7.830106 9.444385 7.679141 5.974444 29 C 6.585158 7.066693 8.326634 6.662307 5.506886 30 C 7.541999 7.989973 9.440529 7.708102 6.303167 31 C 8.921024 9.314670 10.743305 9.019283 7.718509 32 H 1.092440 2.818190 2.632071 2.149124 2.107983 33 H 2.800630 1.090878 3.464902 4.150939 2.584240 34 H 2.763591 1.088427 2.829346 4.234779 3.124230 35 H 2.166123 4.184944 3.545962 1.089664 2.747343 36 H 2.173305 4.243527 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717034 38 H 3.226266 2.421528 2.732429 3.781753 3.762083 39 H 3.769772 3.874663 2.128793 3.657342 4.961789 40 H 5.135176 5.076603 3.422168 5.610738 6.452107 41 H 5.629618 5.706792 3.420860 5.400963 7.035451 42 H 5.100009 2.872168 3.948715 6.410277 5.617548 43 H 4.949695 5.471046 7.202029 5.791724 3.495944 44 H 6.495760 4.466433 5.026132 7.293363 6.997884 45 H 6.352799 6.890000 8.610549 6.900617 4.854691 46 H 4.573724 5.193796 6.211199 4.641296 3.716934 47 H 8.298170 8.735672 10.428523 8.649607 6.869484 48 H 7.048105 7.490953 8.572893 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635539 6.828709 0.000000 19 C 1.381781 2.781440 7.992501 0.000000 20 C 2.750848 1.389691 8.159571 2.421535 0.000000 21 C 3.770517 4.311552 6.817376 4.527884 4.993288 22 C 6.655312 7.304538 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644630 1.383889 1.382865 24 C 7.911158 7.809535 1.474491 9.261410 9.175914 25 C 4.891852 4.334067 7.260527 5.559519 5.060120 26 C 9.121512 9.165383 2.508653 10.484638 10.527535 27 C 8.106977 7.588384 2.483274 9.410387 8.960094 28 C 10.315351 10.158974 3.777490 11.672000 11.535149 29 C 9.426484 8.755974 3.761400 10.713390 10.118205 30 C 10.455548 9.979247 4.268880 11.779439 11.353150 31 C 11.805005 11.200670 5.702461 13.114964 12.565611 32 H 2.729752 3.852394 4.308330 3.955251 4.813364 33 H 4.129991 4.489635 3.627308 5.458383 5.741182 34 H 2.885647 4.120915 4.780936 4.156785 5.109399 35 H 4.551915 3.852940 4.097877 5.573268 5.002628 36 H 3.361486 3.016062 5.347725 4.144483 3.856219 37 H 4.532272 4.639143 4.297103 5.493848 5.581736 38 H 4.018290 2.897637 4.945035 5.073155 4.216861 39 H 3.347142 1.082491 6.631358 3.863881 2.145306 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163780 8.934059 3.395327 1.083101 42 H 3.711056 4.810461 7.082719 4.396777 5.373084 43 H 7.574992 8.343803 2.209195 8.910947 9.590542 44 H 5.775750 4.881621 7.971026 6.339213 5.513363 45 H 9.244663 9.555650 2.738130 10.608525 10.890624 46 H 7.344164 6.628514 2.670667 8.604223 7.990007 47 H 11.246484 11.188681 4.651206 12.611121 12.563066 48 H 9.763951 8.836352 4.628265 10.997764 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880872 0.000000 23 C 5.064753 8.843786 0.000000 24 C 7.802330 2.535992 9.801302 0.000000 25 C 2.091250 7.685075 5.607184 7.944962 0.000000 26 C 8.860798 3.022855 11.099303 1.399540 9.080861 27 C 7.936828 3.768114 9.760557 1.398756 7.720686 28 C 9.888782 4.404175 12.203761 2.419884 9.895961 29 C 9.067242 4.948842 10.994794 2.420110 8.659449 30 C 9.985057 5.207663 12.159765 2.794542 9.706870 31 C 11.210649 6.617582 13.435049 4.228140 10.781473 32 H 4.949328 4.215002 4.827117 5.691299 6.038667 33 H 3.193505 3.840119 6.118094 4.646345 3.874324 34 H 2.645577 4.612643 5.095264 6.041783 4.138875 35 H 6.409976 4.863139 5.732628 4.903155 6.530398 36 H 6.161560 5.777406 4.325824 6.400531 6.584969 37 H 7.010140 4.625233 5.933979 5.362617 7.595329 38 H 3.695420 5.686331 5.117753 5.629165 3.157132 39 H 4.696098 7.296691 3.367186 7.442482 4.277536 40 H 5.036476 8.496848 2.160048 9.970517 6.306254 41 H 5.777066 9.441134 2.140362 9.854990 5.525618 42 H 1.080579 6.939717 5.169976 8.183491 3.150171 43 H 7.619131 1.079313 9.814892 2.940430 8.493805 44 H 3.135821 8.508933 6.193674 8.515221 1.080719 45 H 9.031141 2.725888 11.340419 2.160181 9.479194 46 H 7.315875 4.032308 8.856794 2.142823 6.987118 47 H 10.751063 5.063623 13.193131 3.402070 10.820719 48 H 9.376447 5.889393 11.147960 3.402579 8.736896 26 27 28 29 30 26 C 0.000000 27 C 2.409326 0.000000 28 C 1.383310 2.783533 0.000000 29 C 2.783788 1.384228 2.421404 0.000000 30 C 2.406319 2.406080 1.398621 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452350 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737193 4.932139 6.831386 6.168593 7.019973 34 H 7.075882 6.484013 8.289683 7.789229 8.607698 35 H 6.228313 4.705063 7.171088 5.889984 7.028770 36 H 7.682940 6.378097 8.743794 7.617246 8.718039 37 H 6.505438 5.570993 7.606679 6.820924 7.747060 38 H 6.959851 5.265360 7.809257 6.338699 7.541535 39 H 8.828300 7.042237 9.714177 8.117316 9.400670 40 H 11.134247 10.228521 12.370567 11.558875 12.568289 41 H 11.231735 9.510604 12.167555 10.591831 11.879292 42 H 9.171244 8.481543 10.279460 9.667361 10.508109 43 H 2.911877 4.308461 4.245220 5.306974 5.283363 44 H 9.651409 8.140508 10.355413 8.957784 10.039836 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144413 3.867251 1.083726 3.403225 2.155409 48 H 3.867633 2.145867 3.403240 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339457 3.261687 0.000000 34 H 9.971784 2.607923 1.776995 0.000000 35 H 8.275525 3.056800 4.260240 4.741854 0.000000 36 H 10.002445 2.497684 4.720024 4.531785 1.773557 37 H 9.062122 2.474143 4.856487 4.875066 1.772129 38 H 8.709861 4.038312 2.607904 3.470403 3.481987 39 H 10.552856 4.316415 4.532598 4.583818 3.554043 40 H 13.930728 4.477544 6.132900 4.634450 6.440774 41 H 13.029241 5.793655 6.596468 6.109990 5.567828 42 H 11.780045 4.913385 3.572582 2.544427 6.844838 43 H 6.622369 5.148462 4.681882 5.396940 5.917515 44 H 11.016965 6.969705 4.771448 5.191000 7.127660 45 H 4.579730 6.834848 5.941190 7.096624 6.686524 46 H 4.594105 5.578119 4.441501 5.976126 3.856668 47 H 2.673828 8.949030 7.719916 9.129464 8.186912 48 H 2.673286 8.049716 6.655115 8.309829 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816389 0.000000 39 H 3.172090 4.713900 2.411616 0.000000 40 H 4.945653 6.135927 6.050703 4.946158 0.000000 41 H 4.526602 6.290907 4.766492 2.496800 4.293169 42 H 6.431086 7.187096 4.525683 5.368865 4.686270 43 H 6.811408 5.584018 6.681906 8.357014 9.336763 44 H 7.267911 8.342354 3.680387 4.659980 7.120902 45 H 7.986536 6.708179 7.486715 9.330531 11.168734 46 H 5.554953 4.968882 4.350221 6.025473 9.475615 47 H 9.725714 8.515283 8.840215 10.770709 13.271303 48 H 7.866934 7.239296 6.419496 8.091021 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245780 0.000000 43 H 10.485731 7.604746 0.000000 44 H 5.789339 4.165969 9.320105 0.000000 45 H 11.665530 9.218088 2.251060 10.132383 0.000000 46 H 8.494190 7.927796 4.779869 7.380572 4.288990 47 H 13.217112 11.093172 4.694035 11.287999 2.451717 48 H 10.537388 10.067867 6.327536 8.914835 4.951207 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745638 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7726060764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2315 1077. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000881 -0.000003803 -0.000002380 2 9 0.000000535 -0.000002561 -0.000000338 3 9 -0.000000532 0.000001652 0.000000369 4 8 -0.000000351 0.000001673 0.000000694 5 7 -0.000000010 -0.000000901 0.000003219 6 7 -0.000000122 -0.000000863 -0.000001667 7 7 -0.000000444 0.000000808 0.000004932 8 7 -0.000000001 -0.000000992 0.000006196 9 7 -0.000000442 0.000002449 -0.000000868 10 6 0.000000112 -0.000000254 0.000000329 11 6 0.000000211 -0.000000433 -0.000002020 12 6 0.000000166 -0.000001707 0.000001605 13 6 0.000000024 0.000000502 0.000000602 14 6 -0.000000276 0.000001421 -0.000002916 15 6 0.000000112 -0.000000551 -0.000002165 16 6 0.000000541 -0.000000709 -0.000000208 17 6 -0.000000493 0.000002348 0.000000631 18 6 0.000000837 -0.000001181 -0.000001651 19 6 -0.000000529 -0.000000507 -0.000000435 20 6 -0.000000526 0.000002724 0.000000662 21 6 0.000000589 -0.000001952 0.000004634 22 6 0.000000522 -0.000003017 -0.000002587 23 6 0.000000075 0.000001272 0.000000949 24 6 -0.000000038 -0.000000667 -0.000001767 25 6 -0.000000014 0.000000198 0.000005599 26 6 0.000000204 -0.000001411 -0.000002235 27 6 -0.000000107 0.000001014 -0.000000800 28 6 0.000000297 -0.000000592 -0.000002458 29 6 -0.000000116 0.000002095 -0.000000802 30 6 -0.000000184 0.000000895 -0.000000992 31 6 -0.000000566 0.000001888 -0.000000906 32 1 0.000000327 -0.000001613 -0.000002225 33 1 0.000000193 -0.000001563 0.000001636 34 1 0.000000498 -0.000002735 0.000001274 35 1 -0.000000389 0.000002257 -0.000002803 36 1 -0.000000338 0.000001743 -0.000003165 37 1 0.000000026 0.000000718 -0.000004645 38 1 -0.000000383 0.000001877 0.000001953 39 1 -0.000000747 0.000003356 0.000000871 40 1 0.000000409 -0.000001545 -0.000000233 41 1 -0.000000742 0.000004078 0.000001111 42 1 0.000000542 -0.000003364 0.000004344 43 1 0.000000871 -0.000004357 -0.000002549 44 1 -0.000000523 0.000001514 0.000007112 45 1 0.000000676 -0.000003084 -0.000002521 46 1 -0.000000421 0.000002072 -0.000000866 47 1 0.000000305 -0.000001636 -0.000002194 48 1 -0.000000659 0.000003445 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007112 RMS 0.000001930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000106 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -8.19D-12 DEPred=-3.48D-11 R= 2.35D-01 Trust test= 2.35D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.13199888D-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= 1.95861336D-03 Quartic linear search produced a step of -0.43077. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.049749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737037 2.564745 2 9 0 -3.544782 -1.107371 1.738454 3 9 0 -7.011333 -1.099647 -1.401439 4 8 0 -0.866042 0.263500 -1.274679 5 7 0 -2.120277 2.042333 0.700340 6 7 0 1.542528 -1.025591 0.240073 7 7 0 -1.828666 2.733635 -0.426314 8 7 0 -3.467618 3.764074 0.718051 9 7 0 8.636044 0.981111 -1.648137 10 6 0 -1.556169 -0.220551 -0.145393 11 6 0 -0.890700 -1.571297 0.260473 12 6 0 -1.423971 0.804110 1.004498 13 6 0 -3.034903 -0.459609 -0.480261 14 6 0 -0.808294 -2.532548 -0.929242 15 6 0 0.475834 -1.395598 0.874115 16 6 0 -3.959174 -0.888799 0.467911 17 6 0 -3.520962 -0.258238 -1.770972 18 6 0 2.648815 -0.981789 1.064801 19 6 0 -5.295034 -1.111734 0.193873 20 6 0 -4.854963 -0.468483 -2.098809 21 6 0 -3.099399 2.671301 1.364268 22 6 0 2.405624 -1.334640 2.360999 23 6 0 -5.718568 -0.891594 -1.105089 24 6 0 3.945443 -0.568348 0.497397 25 6 0 -2.664452 3.753310 -0.371648 26 6 0 5.125028 -0.624080 1.248520 27 6 0 4.006336 -0.107659 -0.821911 28 6 0 6.332208 -0.226216 0.702658 29 6 0 5.208922 0.291836 -1.378938 30 6 0 6.379056 0.234968 -0.616908 31 6 0 7.627769 0.647605 -1.187563 32 1 0 -1.534383 -2.011838 1.025339 33 1 0 -0.367370 1.031251 1.152880 34 1 0 -1.840883 0.414383 1.931304 35 1 0 -0.152127 -2.126600 -1.698669 36 1 0 -1.796693 -2.698731 -1.361663 37 1 0 -0.410313 -3.496100 -0.604024 38 1 0 -1.061907 1.216709 -1.353993 39 1 0 -2.822817 0.065057 -2.532457 40 1 0 -5.975419 -1.444187 0.967223 41 1 0 -5.224015 -0.310139 -3.104709 42 1 0 -3.501659 2.306744 2.298579 43 1 0 3.091894 -1.375234 3.193046 44 1 0 -2.689598 4.510791 -1.142066 45 1 0 5.107744 -0.987324 2.269372 46 1 0 3.094597 -0.066040 -1.404034 47 1 0 7.240188 -0.273830 1.292375 48 1 0 5.246049 0.648956 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739297 4.677174 0.000000 4 O 4.621141 4.258393 6.295939 0.000000 5 N 5.098841 3.609367 6.181581 2.939057 0.000000 6 N 2.557018 5.304014 8.710258 3.123690 4.800015 7 N 5.965141 4.731237 6.519583 2.783511 1.353620 8 N 7.173624 4.977766 6.380121 4.795122 2.186329 9 N 9.344851 12.814183 15.787046 9.536459 11.060740 10 C 3.868208 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842352 12 C 3.690256 2.947931 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420319 2.913773 14 C 3.907569 4.078737 6.383876 2.817897 5.030544 15 C 1.746420 4.122562 7.830926 3.028292 4.311537 16 C 5.224234 1.354168 3.585332 3.732543 3.468011 17 C 6.263105 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231391 9.970692 4.402060 5.658832 19 C 6.523388 2.334337 2.343256 4.864555 4.503747 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974323 3.823185 6.096918 4.213008 1.339807 22 C 1.715954 5.987199 10.143483 5.145484 5.886044 23 C 7.484982 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611454 11.132780 5.194478 6.606799 25 C 7.101046 5.371567 6.595987 4.028464 2.091107 26 C 4.702330 8.697081 12.431400 6.561040 7.739812 27 C 4.972724 8.035812 11.077406 4.907425 6.668965 28 C 6.075434 9.970168 13.536625 7.480942 8.751618 29 C 6.288948 9.396981 12.299242 6.075924 7.816955 30 C 6.760021 10.287476 13.479585 7.274951 8.788649 31 C 8.189623 11.681927 14.744557 8.502937 10.026656 32 H 2.768345 2.316959 6.059566 3.303623 4.109161 33 H 3.302320 3.874603 7.430176 2.594448 2.073587 34 H 3.426744 2.292640 6.335063 3.354312 2.059989 35 H 4.375193 4.935864 6.942024 2.530221 5.197005 36 H 4.777785 3.898585 5.454459 3.106202 5.180179 37 H 3.805490 4.584553 7.067696 3.846045 5.941345 38 H 5.231077 4.596656 6.384624 0.976351 2.453994 39 H 6.480286 4.487371 4.492150 2.334599 3.854110 40 H 6.918758 2.572204 2.608139 5.835071 5.204726 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873644 3.460026 6.132817 4.887688 2.128966 43 H 2.451548 6.799490 11.102272 6.189610 6.712680 44 H 8.037830 6.371223 7.086726 4.624114 3.132391 45 H 4.431610 8.669631 12.663313 7.057689 7.992807 46 H 4.903115 7.418960 10.158651 3.976429 6.005709 47 H 6.773650 10.826328 14.527370 8.519945 9.660922 48 H 7.111388 9.874380 12.421809 6.227051 8.113337 6 7 8 9 10 6 N 0.000000 7 N 5.093211 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680558 12.642877 0.000000 10 C 3.224686 2.979997 4.502933 10.372243 0.000000 11 C 2.493754 4.459136 5.942733 10.045717 1.559517 12 C 3.568230 2.435994 3.608315 10.405368 1.545851 13 C 4.668200 3.413902 4.411654 11.817386 1.534907 14 C 3.027306 5.387650 7.030863 10.102382 2.553246 15 C 1.294894 4.904324 6.495951 8.865637 2.559134 16 C 5.508116 4.296596 4.685449 12.907894 2.568488 17 C 5.502005 3.690971 4.730441 12.220632 2.550360 18 C 1.380567 6.006299 7.749465 6.860023 4.441390 19 C 6.838261 5.214136 5.233328 14.207320 3.858552 20 C 6.834372 4.712671 5.270101 13.576144 3.841790 21 C 6.039728 2.196551 1.321868 12.233231 3.608801 22 C 2.310579 6.499937 7.949286 7.762345 4.818610 23 C 7.385861 5.360445 5.483236 14.486435 4.323990 24 C 2.459529 6.715405 8.589065 5.385711 5.549943 25 C 6.396154 1.319570 1.353749 11.705371 4.131713 26 C 3.743325 7.901466 9.662859 4.826437 6.836974 27 C 2.835623 6.502052 8.556973 4.827242 5.604630 28 C 4.877912 8.754151 10.581080 3.505928 7.933834 29 C 4.218916 7.509828 9.577899 3.506099 6.895696 30 C 5.071038 8.581745 10.544842 2.591169 7.962262 31 C 6.470540 9.713659 11.681239 1.157571 9.283562 32 H 3.325163 4.971259 6.098606 10.933563 2.140047 33 H 2.951529 2.743602 4.155591 9.429192 2.160037 34 H 4.047377 3.307180 3.916463 11.086008 2.190176 35 H 2.800500 5.296371 7.178653 9.321607 2.831435 36 H 4.063909 5.512395 6.991785 11.066404 2.771019 37 H 3.260292 6.391628 7.987812 10.147520 3.500365 38 H 3.788409 1.936381 4.070612 9.705270 1.941835 39 H 5.285137 3.541960 4.966317 11.529382 2.717360 40 H 7.564621 6.049108 5.785944 15.040512 4.718577 41 H 7.581923 5.288361 5.856419 13.996077 4.713669 42 H 6.386371 3.225862 2.150125 12.831902 4.018103 43 H 3.353033 7.361690 8.692829 7.728325 5.838061 44 H 7.104416 2.100426 2.150102 11.873707 4.966248 45 H 4.102473 8.320218 9.925684 5.627656 7.129289 46 H 2.456165 5.747402 7.888960 5.644797 4.820548 47 H 5.842587 9.707876 11.458256 3.488538 8.913244 48 H 4.847532 7.635391 9.765455 3.488565 7.219186 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075134 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095339 1.391945 3.818637 4.482314 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447545 5.913082 4.281666 2.220235 19 C 4.428746 4.394622 2.447022 4.838485 5.817751 20 C 4.743184 4.798095 2.435651 4.690819 6.173753 21 C 4.908804 2.534344 3.634425 6.131019 5.437114 22 C 3.915862 4.591312 6.199821 4.752888 2.436930 23 C 5.063108 5.076351 2.789100 5.180197 6.522415 24 C 4.944726 5.565195 7.049317 5.337733 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158293 26 C 6.169476 6.707358 8.342674 6.602212 4.727623 27 C 5.224438 5.801320 7.058303 5.391871 4.123073 28 C 7.360379 7.830134 9.444393 7.679131 5.974443 29 C 6.585159 7.066715 8.326641 6.662302 5.506886 30 C 7.541999 7.990000 9.440537 7.708093 6.303167 31 C 8.921023 9.314699 10.743313 9.019272 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763594 1.088427 2.829345 4.234780 3.124237 35 H 2.166123 4.184944 3.545952 1.089664 2.747347 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781754 3.762082 39 H 3.769773 3.874664 2.128794 3.657342 4.961788 40 H 5.135174 5.076604 3.422168 5.610729 6.452108 41 H 5.629617 5.706792 3.420859 5.400958 7.035449 42 H 5.100019 2.872167 3.948737 6.410288 5.617552 43 H 4.949695 5.471044 7.202028 5.791727 3.495944 44 H 6.495764 4.466434 5.026141 7.293369 6.997884 45 H 6.352797 6.890025 8.610556 6.900606 4.854690 46 H 4.573727 5.193808 6.211202 4.641299 3.716935 47 H 8.298168 8.735702 10.428531 8.649593 6.869483 48 H 7.048106 7.490973 8.572899 6.996060 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770542 4.311571 6.817383 4.527913 4.993311 22 C 6.655314 7.304536 1.365202 8.002891 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911164 7.809536 1.474491 9.261415 9.175914 25 C 4.891865 4.334078 7.260534 5.559536 5.060134 26 C 9.121521 9.165386 2.508652 10.484645 10.527537 27 C 8.106982 7.588385 2.483274 9.410392 8.960094 28 C 10.315361 10.158978 3.777489 11.672008 11.535151 29 C 9.426491 8.755977 3.761400 10.713396 10.118205 30 C 10.455557 9.979251 4.268880 11.779446 11.353152 31 C 11.805015 11.200675 5.702460 13.114972 12.565613 32 H 2.729753 3.852398 4.308329 3.955253 4.813367 33 H 4.129991 4.489636 3.627321 5.458384 5.741182 34 H 2.885647 4.120914 4.780953 4.156785 5.109398 35 H 4.551904 3.852928 4.097882 5.573255 5.002613 36 H 3.361476 3.016064 5.347725 4.144472 3.856217 37 H 4.532271 4.639144 4.297092 5.493846 5.581735 38 H 4.018290 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711086 4.810483 7.082725 4.396814 5.373112 43 H 7.574994 8.343801 2.209195 8.910950 9.590541 44 H 5.775762 4.881631 7.971032 6.339229 5.513377 45 H 9.244672 9.555653 2.738130 10.608533 10.890626 46 H 7.344168 6.628514 2.670667 8.604226 7.990005 47 H 11.246494 11.188686 4.651205 12.611130 12.563069 48 H 9.763957 8.836354 4.628265 10.997768 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064780 8.843787 0.000000 24 C 7.802345 2.535992 9.801304 0.000000 25 C 2.091251 7.685068 5.607201 7.944978 0.000000 26 C 8.860820 3.022856 11.099307 1.399540 9.080885 27 C 7.936842 3.768113 9.760559 1.398756 7.720701 28 C 9.888810 4.404176 12.203766 2.419884 9.895992 29 C 9.067262 4.948841 10.994796 2.420110 8.659472 30 C 9.985083 5.207663 12.159769 2.794542 9.706900 31 C 11.210679 6.617582 13.435053 4.228139 10.781509 32 H 4.949338 4.215002 4.827119 5.691298 6.038673 33 H 3.193499 3.840116 6.118095 4.646367 3.874323 34 H 2.645576 4.612650 5.095263 6.041805 4.138875 35 H 6.409981 4.863147 5.732613 4.903155 6.530399 36 H 6.161574 5.777407 4.325815 6.400528 6.584981 37 H 7.010150 4.625232 5.933978 5.362599 7.595334 38 H 3.695424 5.686328 5.117752 5.629176 3.157134 39 H 4.696113 7.296688 3.367186 7.442483 4.277544 40 H 5.036505 8.496852 2.160048 9.970522 6.306271 41 H 5.777088 9.441132 2.140363 9.854989 5.525632 42 H 1.080579 6.939710 5.170011 8.183504 3.150171 43 H 7.619120 1.079313 9.814893 2.940430 8.493793 44 H 3.135821 8.508926 6.193690 8.515237 1.080719 45 H 9.031165 2.725890 11.340423 2.160180 9.479221 46 H 7.315882 4.032307 8.856794 2.142823 6.987124 47 H 10.751095 5.063624 13.193136 3.402070 10.820754 48 H 9.376464 5.889392 11.147962 3.402579 8.736916 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143110 8.073155 7.520613 8.388541 33 H 5.737220 4.932161 6.831418 6.168620 7.020005 34 H 7.075910 6.484033 8.289714 7.789253 8.607727 35 H 6.228310 4.705065 7.171083 5.889983 7.028767 36 H 7.682932 6.378098 8.743786 7.617246 8.718034 37 H 6.505414 5.570978 7.606652 6.820905 7.747036 38 H 6.959866 5.265372 7.809276 6.338715 7.541554 39 H 8.828302 7.042238 9.714180 8.117318 9.400673 40 H 11.134254 10.228525 12.370575 11.558881 12.568296 41 H 11.231734 9.510602 12.167555 10.591829 11.879291 42 H 9.171264 8.481556 10.279485 9.667379 10.508132 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651434 8.140523 10.355445 8.957807 10.039867 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339491 3.261683 0.000000 34 H 9.971815 2.607923 1.776995 0.000000 35 H 8.275520 3.056800 4.260245 4.741856 0.000000 36 H 10.002438 2.497681 4.720027 4.531784 1.773557 37 H 9.062095 2.474145 4.856487 4.875069 1.772128 38 H 8.709882 4.038313 2.607909 3.470405 3.481984 39 H 10.552859 4.316419 4.532599 4.583818 3.554033 40 H 13.930736 4.477544 6.132901 4.634449 6.440760 41 H 13.029240 5.793658 6.596469 6.109987 5.567812 42 H 11.780072 4.913397 3.572573 2.544425 6.844845 43 H 6.622369 5.148461 4.681875 5.396944 5.917525 44 H 11.017002 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834844 5.941218 7.096653 6.686520 46 H 4.594104 5.578122 4.441517 5.976140 3.856674 47 H 2.673828 8.949027 7.719951 9.129497 8.186906 48 H 2.673286 8.049717 6.655140 8.309850 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816389 0.000000 39 H 3.172100 4.713902 2.411614 0.000000 40 H 4.945638 6.135924 6.050703 4.946158 0.000000 41 H 4.526601 6.290906 4.766489 2.496798 4.293169 42 H 6.431101 7.187109 4.525688 5.368882 4.686308 43 H 6.811410 5.584019 6.681901 8.357011 9.336766 44 H 7.267924 8.342358 3.680390 4.659988 7.120919 45 H 7.986525 6.708153 7.486730 9.330534 11.168742 46 H 5.554960 4.968876 4.350227 6.025472 9.475618 47 H 9.725703 8.515253 8.840235 10.770713 13.271312 48 H 7.866936 7.239280 6.419511 8.091023 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245807 0.000000 43 H 10.485728 7.604734 0.000000 44 H 5.789353 4.165970 9.320093 0.000000 45 H 11.665529 9.218110 2.251066 10.132409 0.000000 46 H 8.494186 7.927802 4.779868 7.380578 4.288990 47 H 13.217112 11.093201 4.694037 11.288036 2.451717 48 H 10.537385 10.067883 6.327535 8.914857 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713632817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3040 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000771 -0.000003543 -0.000002525 2 9 0.000000506 -0.000002510 -0.000000548 3 9 -0.000000401 0.000001689 0.000000469 4 8 -0.000000314 0.000001767 0.000000705 5 7 0.000000133 -0.000000945 0.000003363 6 7 -0.000000079 -0.000000157 -0.000001684 7 7 -0.000000262 0.000000413 0.000004610 8 7 -0.000000111 -0.000001040 0.000006249 9 7 -0.000000562 0.000002539 -0.000000778 10 6 -0.000000112 0.000000130 0.000000273 11 6 0.000000171 -0.000000404 -0.000001779 12 6 0.000000189 -0.000001379 0.000001619 13 6 -0.000000210 0.000000483 0.000000297 14 6 -0.000000172 0.000001227 -0.000003145 15 6 0.000000329 -0.000001318 -0.000001950 16 6 0.000000258 -0.000000778 -0.000000049 17 6 -0.000000394 0.000002273 0.000000794 18 6 0.000000368 -0.000001477 -0.000001888 19 6 0.000000135 -0.000000443 0.000000057 20 6 -0.000000529 0.000002718 0.000000734 21 6 0.000000449 -0.000002248 0.000004671 22 6 0.000000663 -0.000003248 -0.000002333 23 6 -0.000000254 0.000001313 0.000000408 24 6 0.000000184 -0.000000589 -0.000001722 25 6 -0.000000042 0.000000342 0.000005840 26 6 0.000000387 -0.000001589 -0.000002084 27 6 -0.000000214 0.000001236 -0.000001149 28 6 0.000000154 -0.000000803 -0.000001758 29 6 -0.000000463 0.000002018 -0.000000932 30 6 -0.000000225 0.000001019 -0.000001243 31 6 -0.000000113 0.000001889 -0.000001132 32 1 0.000000344 -0.000001491 -0.000002238 33 1 0.000000254 -0.000001658 0.000001624 34 1 0.000000515 -0.000002733 0.000001169 35 1 -0.000000381 0.000002294 -0.000002769 36 1 -0.000000271 0.000001795 -0.000003113 37 1 -0.000000051 0.000000788 -0.000004586 38 1 -0.000000375 0.000001785 0.000002052 39 1 -0.000000695 0.000003341 0.000000959 40 1 0.000000293 -0.000001538 -0.000000257 41 1 -0.000000821 0.000004075 0.000001076 42 1 0.000000519 -0.000003289 0.000004241 43 1 0.000000907 -0.000004344 -0.000002600 44 1 -0.000000474 0.000001497 0.000007034 45 1 0.000000639 -0.000002965 -0.000002604 46 1 -0.000000355 0.000001963 -0.000000812 47 1 0.000000362 -0.000001537 -0.000002171 48 1 -0.000000649 0.000003428 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007034 RMS 0.000001921 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 0.000000055 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 3.64D-12 DEPred=-2.05D-11 R=-1.77D-01 Trust test=-1.77D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.42834678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44700 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78639 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 -0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12055 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 0.00000 0.00000 3.13183 D5 -2.81663 0.00000 0.00000 0.00001 0.00001 -2.81662 D6 -0.73525 0.00000 0.00000 0.00001 0.00001 -0.73524 D7 1.38508 -0.00000 0.00000 0.00001 0.00001 1.38509 D8 3.11692 -0.00000 0.00000 -0.00001 -0.00001 3.11691 D9 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97697 -0.00000 0.00000 -0.00001 -0.00001 -0.97698 D11 1.11343 -0.00000 0.00000 -0.00001 -0.00001 1.11342 D12 -3.11122 0.00000 0.00000 -0.00001 -0.00001 -3.11123 D13 2.13489 -0.00000 0.00000 -0.00003 -0.00003 2.13486 D14 -2.05789 -0.00000 0.00000 -0.00003 -0.00003 -2.05792 D15 0.00065 -0.00000 0.00000 -0.00003 -0.00003 0.00062 D16 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D17 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D18 -3.11822 0.00000 0.00000 0.00001 0.00001 -3.11821 D19 0.02878 0.00000 0.00000 0.00001 0.00001 0.02879 D20 -0.00684 -0.00000 0.00000 0.00000 0.00000 -0.00683 D21 -3.11929 -0.00000 0.00000 -0.00000 -0.00000 -3.11929 D22 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D23 -3.13397 0.00000 0.00000 0.00000 0.00000 -3.13397 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D27 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D30 -0.91609 -0.00000 0.00000 0.00001 0.00001 -0.91608 D31 1.25361 0.00000 0.00000 0.00001 0.00001 1.25362 D32 -2.98165 -0.00000 0.00000 0.00001 0.00001 -2.98164 D33 -2.98550 -0.00000 0.00000 0.00001 0.00001 -2.98549 D34 -0.81580 0.00000 0.00000 0.00001 0.00001 -0.81579 D35 1.23213 -0.00000 0.00000 0.00001 0.00001 1.23214 D36 1.17730 0.00000 0.00000 0.00001 0.00001 1.17731 D37 -2.93619 0.00000 0.00000 0.00001 0.00001 -2.93617 D38 -0.88826 0.00000 0.00000 0.00001 0.00001 -0.88825 D39 1.16604 0.00000 0.00000 0.00000 0.00000 1.16604 D40 -0.92014 0.00000 0.00000 0.00000 0.00000 -0.92013 D41 -3.02202 -0.00000 0.00000 0.00000 0.00000 -3.02202 D42 -3.06685 -0.00000 0.00000 0.00000 0.00000 -3.06685 D43 1.13016 -0.00000 0.00000 0.00000 0.00000 1.13016 D44 -0.97173 -0.00000 0.00000 0.00000 0.00000 -0.97173 D45 -0.95595 0.00000 0.00000 0.00000 0.00000 -0.95595 D46 -3.04213 0.00000 0.00000 0.00000 0.00000 -3.04213 D47 1.13917 0.00000 0.00000 0.00000 0.00000 1.13917 D48 -3.09707 0.00000 0.00000 0.00001 0.00001 -3.09707 D49 0.04883 0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00001 0.00001 -0.99022 D53 2.15568 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 -0.00000 0.00000 0.00001 0.00001 1.12583 D55 -0.97758 -0.00000 0.00000 0.00001 0.00001 -0.97757 D56 -3.06613 -0.00000 0.00000 0.00001 0.00001 -3.06612 D57 -1.07461 0.00000 0.00000 0.00001 0.00001 -1.07460 D58 3.10518 0.00000 0.00000 0.00001 0.00001 3.10519 D59 1.01663 0.00000 0.00000 0.00001 0.00001 1.01664 D60 -3.11870 0.00000 0.00000 0.00001 0.00001 -3.11869 D61 1.06109 0.00000 0.00000 0.00001 0.00001 1.06110 D62 -1.02747 0.00000 0.00000 0.00001 0.00001 -1.02746 D63 1.94310 0.00000 0.00000 0.00003 0.00003 1.94313 D64 -1.22961 0.00000 0.00000 0.00004 0.00004 -1.22957 D65 -2.15645 -0.00000 0.00000 0.00003 0.00003 -2.15642 D66 0.95403 0.00000 0.00000 0.00004 0.00004 0.95406 D67 -0.09505 0.00000 0.00000 0.00003 0.00003 -0.09502 D68 3.01543 0.00000 0.00000 0.00004 0.00004 3.01546 D69 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D70 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D71 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 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0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12975 -0.00000 0.00000 -0.00001 -0.00001 -3.12976 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00001 0.00001 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.024344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737123 2.564722 2 9 0 -3.544769 -1.107344 1.738469 3 9 0 -7.011356 -1.099580 -1.401383 4 8 0 -0.866041 0.263467 -1.274702 5 7 0 -2.120234 2.042322 0.700322 6 7 0 1.542519 -1.025607 0.240068 7 7 0 -1.828618 2.733620 -0.426335 8 7 0 -3.467578 3.764062 0.718018 9 7 0 8.636011 0.981225 -1.648094 10 6 0 -1.556162 -0.220569 -0.145406 11 6 0 -0.890707 -1.571323 0.260460 12 6 0 -1.423937 0.804095 1.004478 13 6 0 -3.034904 -0.459608 -0.480257 14 6 0 -0.808311 -2.532574 -0.929255 15 6 0 0.475829 -1.395638 0.874102 16 6 0 -3.959171 -0.888775 0.467930 17 6 0 -3.520973 -0.258239 -1.770963 18 6 0 2.648808 -0.981824 1.064794 19 6 0 -5.295038 -1.111688 0.193909 20 6 0 -4.854982 -0.468462 -2.098784 21 6 0 -3.099363 2.671290 1.364240 22 6 0 2.405623 -1.334716 2.360982 23 6 0 -5.718584 -0.891550 -1.105051 24 6 0 3.945432 -0.568356 0.497400 25 6 0 -2.664405 3.753296 -0.371676 26 6 0 5.125009 -0.624042 1.248538 27 6 0 4.006327 -0.107682 -0.821914 28 6 0 6.332185 -0.226149 0.702686 29 6 0 5.208908 0.291840 -1.378932 30 6 0 6.379034 0.235019 -0.616886 31 6 0 7.627742 0.647689 -1.187531 32 1 0 -1.534395 -2.011856 1.025326 33 1 0 -0.367332 1.031225 1.152846 34 1 0 -1.840842 0.414376 1.931291 35 1 0 -0.152130 -2.126637 -1.698677 36 1 0 -1.796709 -2.698738 -1.361684 37 1 0 -0.410350 -3.496134 -0.604035 38 1 0 -1.061889 1.216679 -1.354015 39 1 0 -2.822830 0.065039 -2.532458 40 1 0 -5.975421 -1.444122 0.967268 41 1 0 -5.224043 -0.310120 -3.104681 42 1 0 -3.501629 2.306736 2.298549 43 1 0 3.091896 -1.375335 3.193025 44 1 0 -2.689546 4.510774 -1.142096 45 1 0 5.107724 -0.987267 2.269397 46 1 0 3.094594 -0.066099 -1.404048 47 1 0 7.240159 -0.273724 1.292415 48 1 0 5.246037 0.648947 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621164 4.258392 6.295938 0.000000 5 N 5.098872 3.609356 6.181568 2.939056 0.000000 6 N 2.557018 5.303997 8.710259 3.123684 4.799977 7 N 5.965172 4.731232 6.519580 2.783512 1.353620 8 N 7.173660 4.977738 6.380066 4.795112 2.186329 9 N 9.344852 12.814146 15.787043 9.536436 11.060642 10 C 3.868224 2.879221 5.666505 1.409208 2.480748 11 C 2.833560 3.073081 6.359764 2.392443 3.842349 12 C 3.690284 2.947926 6.374276 2.407943 1.452772 13 C 5.022898 2.366911 4.131611 2.420319 2.913768 14 C 3.907554 4.078754 6.383898 2.817891 5.030541 15 C 1.746419 4.122553 7.830927 3.028301 4.311533 16 C 5.224233 1.354168 3.585332 3.732543 3.468001 17 C 6.263110 3.610770 3.609324 2.750839 3.655393 18 C 2.534896 6.231371 9.970690 4.402063 5.658804 19 C 6.523383 2.334337 2.343256 4.864554 4.503733 20 C 7.400927 4.104795 2.352579 4.138415 4.649503 21 C 5.974356 3.823155 6.096870 4.212999 1.339807 22 C 1.715954 5.987185 10.143479 5.145501 5.886049 23 C 7.484980 3.585756 1.342516 4.990993 4.981475 24 C 3.981276 7.611430 11.132779 5.194473 6.606748 25 C 7.101081 5.371552 6.595960 4.028458 2.091107 26 C 4.702331 8.697049 12.431395 6.561029 7.739741 27 C 4.972724 8.035790 11.077408 4.907417 6.668918 28 C 6.075434 9.970133 13.536619 7.480925 8.751534 29 C 6.288948 9.396955 12.299244 6.075910 7.816893 30 C 6.760022 10.287444 13.479582 7.274933 8.788569 31 C 8.189624 11.681892 14.744554 8.502916 10.026566 32 H 2.768342 2.316963 6.059560 3.303623 4.109161 33 H 3.302362 3.874601 7.430172 2.594447 2.073587 34 H 3.426762 2.292636 6.335060 3.354311 2.059989 35 H 4.375173 4.935882 6.942061 2.530221 5.197004 36 H 4.777775 3.898614 5.454487 3.106182 5.180173 37 H 3.805466 4.584563 7.067709 3.846043 5.941342 38 H 5.231102 4.596655 6.384627 0.976351 2.453993 39 H 6.480294 4.487370 4.492151 2.334597 3.854109 40 H 6.918751 2.572205 2.608137 5.835071 5.204711 41 H 8.358694 5.187642 2.592095 4.761303 5.444783 42 H 5.873677 3.459985 6.132753 4.887678 2.128966 43 H 2.451548 6.799475 11.102266 6.189630 6.712693 44 H 8.037865 6.371210 7.086702 4.624108 3.132391 45 H 4.431611 8.669598 12.663306 7.057680 7.992733 46 H 4.903114 7.418945 10.158657 3.976428 6.005684 47 H 6.773650 10.826289 14.527362 8.519926 9.660828 48 H 7.111389 9.874356 12.421813 6.227036 8.113280 6 7 8 9 10 6 N 0.000000 7 N 5.093176 0.000000 8 N 6.947693 2.248898 0.000000 9 N 7.609873 10.680452 12.642766 0.000000 10 C 3.224670 2.979998 4.502921 10.372212 0.000000 11 C 2.493755 4.459136 5.942723 10.045718 1.559517 12 C 3.568192 2.435992 3.608314 10.405291 1.545850 13 C 4.668192 3.413904 4.411628 11.817364 1.534908 14 C 3.027320 5.387649 7.030849 10.102412 2.553247 15 C 1.294894 4.904323 6.495947 8.865638 2.559135 16 C 5.508106 4.296594 4.685414 12.907869 2.568488 17 C 5.502004 3.690977 4.730411 12.220623 2.550360 18 C 1.380567 6.006274 7.749443 6.860024 4.441381 19 C 6.838255 5.214132 5.233282 14.207301 3.858552 20 C 6.834374 4.712675 5.270060 13.576142 3.841790 21 C 6.039692 2.196551 1.321868 12.233131 3.608788 22 C 2.310579 6.499945 7.949299 7.762346 4.818614 23 C 7.385860 5.360443 5.483186 14.486427 4.323990 24 C 2.459530 6.715354 8.589018 5.385711 5.549927 25 C 6.396119 1.319570 1.353749 11.705256 4.131707 26 C 3.743327 7.901394 9.662787 4.826437 6.836952 27 C 2.835620 6.502004 8.556930 4.827243 5.604613 28 C 4.877914 8.754063 10.580991 3.505928 7.933808 29 C 4.218914 7.509760 9.577836 3.506100 6.895674 30 C 5.071038 8.581659 10.544756 2.591170 7.962235 31 C 6.470541 9.713561 11.681139 1.157571 9.283533 32 H 3.325164 4.971261 6.098596 10.933566 2.140046 33 H 2.951483 2.743595 4.155598 9.429102 2.160037 34 H 4.047335 3.307180 3.916464 11.085927 2.190175 35 H 2.800506 5.296373 7.178645 9.321630 2.831440 36 H 4.063917 5.512387 6.991763 11.066427 2.771014 37 H 3.260324 6.391627 7.987798 10.147584 3.500364 38 H 3.788389 1.936381 4.070604 9.705215 1.941835 39 H 5.285138 3.541968 4.966293 11.529377 2.717358 40 H 7.564615 6.049102 5.785895 15.040491 4.718578 41 H 7.581928 5.288365 5.856378 13.996083 4.713670 42 H 6.386336 3.225862 2.150125 12.831808 4.018088 43 H 3.353033 7.361707 8.692856 7.728326 5.838069 44 H 7.104384 2.100426 2.150102 11.873584 4.966242 45 H 4.102478 8.320144 9.925608 5.627655 7.129269 46 H 2.456157 5.747379 7.888941 5.644799 4.820536 47 H 5.842590 9.707776 11.458153 3.488538 8.913216 48 H 4.847529 7.635328 9.765397 3.488566 7.219165 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075143 0.000000 15 C 1.508258 2.909457 3.877587 2.488722 0.000000 16 C 3.150299 3.095336 1.391946 3.818654 4.482311 17 C 3.573397 3.637195 1.393821 3.638627 4.925898 18 C 3.677313 4.447516 5.913076 4.281673 2.220235 19 C 4.428750 4.394618 2.447022 4.838506 5.817749 20 C 4.743185 4.798094 2.435651 4.690832 6.173755 21 C 4.908794 2.534343 3.634399 6.131007 5.437108 22 C 3.915861 4.591313 6.199821 4.752883 2.436930 23 C 5.063112 5.076348 2.789100 5.180217 6.522415 24 C 4.944727 5.565148 7.049306 5.337749 3.586704 25 C 5.647757 3.482864 4.230558 6.577852 6.158291 26 C 6.169480 6.707298 8.342658 6.602239 4.727625 27 C 5.224435 5.801277 7.058294 5.391879 4.123071 28 C 7.360382 7.830065 9.444374 7.679160 5.974445 29 C 6.585157 7.066660 8.326627 6.662315 5.506885 30 C 7.541999 7.989933 9.440519 7.708117 6.303167 31 C 8.921024 9.314626 10.743294 9.019300 7.718509 32 H 1.092440 2.818194 2.632068 2.149124 2.107983 33 H 2.800630 1.090878 3.464902 4.150936 2.584238 34 H 2.763591 1.088427 2.829345 4.234780 3.124223 35 H 2.166123 4.184941 3.545972 1.089664 2.747341 36 H 2.173305 4.243527 2.706241 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717036 38 H 3.226265 2.421527 2.732431 3.781749 3.762085 39 H 3.769770 3.874664 2.128793 3.657341 4.961792 40 H 5.135180 5.076600 3.422169 5.610754 6.452105 41 H 5.629619 5.706791 3.420860 5.400970 7.035454 42 H 5.100006 2.872168 3.948703 6.410273 5.617544 43 H 4.949695 5.471051 7.202029 5.791719 3.495944 44 H 6.495759 4.466432 5.026132 7.293360 6.997883 45 H 6.352805 6.889963 8.610540 6.900638 4.854695 46 H 4.573720 5.193781 6.211198 4.641292 3.716931 47 H 8.298173 8.735626 10.428510 8.649629 6.869486 48 H 7.048102 7.490923 8.572887 6.996068 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635532 6.828711 0.000000 19 C 1.381781 2.781440 7.992496 0.000000 20 C 2.750848 1.389691 8.159573 2.421535 0.000000 21 C 3.770506 4.311543 6.817359 4.527868 4.993274 22 C 6.655307 7.304541 1.365202 8.002883 8.564829 23 C 2.360044 2.382019 8.644629 1.383889 1.382865 24 C 7.911149 7.809535 1.474492 9.261404 9.175916 25 C 4.891849 4.334065 7.260512 5.559513 5.060116 26 C 9.121500 9.165381 2.508654 10.484628 10.527535 27 C 8.106970 7.588386 2.483274 9.410383 8.960098 28 C 10.315337 10.158970 3.777490 11.671990 11.535148 29 C 9.426474 8.755975 3.761400 10.713384 10.118208 30 C 10.455535 9.979245 4.268881 11.779430 11.353151 31 C 11.804991 11.200667 5.702461 13.114955 12.565611 32 H 2.729751 3.852389 4.308330 3.955249 4.813360 33 H 4.129990 4.489635 3.627289 5.458381 5.741181 34 H 2.885645 4.120914 4.780915 4.156782 5.109398 35 H 4.551928 3.852952 4.097880 5.573286 5.002644 36 H 3.361502 3.016062 5.347729 4.144503 3.856226 37 H 4.532279 4.639145 4.297114 5.493858 5.581741 38 H 4.018291 2.897641 4.945031 5.073156 4.216864 39 H 3.347142 1.082491 6.631362 3.863881 2.145306 40 H 2.150119 3.863748 8.637161 1.082366 3.407047 41 H 3.833835 2.163780 8.934064 3.395327 1.083101 42 H 3.711038 4.810447 7.082701 4.396754 5.373065 43 H 7.574987 8.343807 2.209196 8.910941 9.590544 44 H 5.775748 4.881622 7.971012 6.339210 5.513362 45 H 9.244650 9.555647 2.738132 10.608515 10.890623 46 H 7.344161 6.628519 2.670666 8.604223 7.990014 47 H 11.246468 11.188676 4.651206 12.611109 12.563064 48 H 9.763943 8.836353 4.628265 10.997760 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880876 0.000000 23 C 5.064736 8.843784 0.000000 24 C 7.802298 2.535993 9.801301 0.000000 25 C 2.091251 7.685081 5.607178 7.944929 0.000000 26 C 8.860750 3.022855 11.099299 1.399540 9.080812 27 C 7.936799 3.768116 9.760558 1.398756 7.720656 28 C 9.888726 4.404175 12.203757 2.419884 9.895901 29 C 9.067202 4.948844 10.994794 2.420110 8.659405 30 C 9.985003 5.207664 12.159762 2.794542 9.706811 31 C 11.210588 6.617583 13.435046 4.228140 10.781405 32 H 4.949328 4.215001 4.827114 5.691300 6.038668 33 H 3.193508 3.840124 6.118092 4.646310 3.874323 34 H 2.645578 4.612638 5.095262 6.041752 4.138876 35 H 6.409973 4.863134 5.732647 4.903163 6.530396 36 H 6.161556 5.777404 4.325840 6.400539 6.584964 37 H 7.010137 4.625230 5.933988 5.362637 7.595326 38 H 3.695417 5.686340 5.117755 5.629152 3.157130 39 H 4.696091 7.296697 3.367186 7.442486 4.277536 40 H 5.036459 8.496841 2.160048 9.970509 6.306247 41 H 5.777052 9.441138 2.140362 9.854996 5.525614 42 H 1.080579 6.939719 5.169953 8.183459 3.150171 43 H 7.619141 1.079313 9.814889 2.940431 8.493817 44 H 3.135821 8.508940 6.193670 8.515189 1.080719 45 H 9.031092 2.725887 11.340414 2.160181 9.479144 46 H 7.315861 4.032310 8.856798 2.142823 6.987105 47 H 10.750999 5.063623 13.193125 3.402070 10.820650 48 H 9.376409 5.889395 11.147962 3.402579 8.736854 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783533 0.000000 29 C 2.783788 1.384228 2.421404 0.000000 30 C 2.406319 2.406080 1.398621 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452350 1.433598 32 H 6.806138 6.143108 8.073160 7.520612 8.388544 33 H 5.737149 4.932107 6.831337 6.168553 7.019926 34 H 7.075843 6.483986 8.289639 7.789196 8.607656 35 H 6.228327 4.705067 7.171104 5.889991 7.028783 36 H 7.682955 6.378099 8.743811 7.617252 8.718052 37 H 6.505470 5.571006 7.606714 6.820944 7.747090 38 H 6.959831 5.265347 7.809232 6.338679 7.541509 39 H 8.828301 7.042242 9.714177 8.117319 9.400671 40 H 11.134235 10.228516 12.370554 11.558868 12.568278 41 H 11.231739 9.510612 12.167559 10.591838 11.879297 42 H 9.171198 8.481516 10.279406 9.667323 10.508058 43 H 2.911876 4.308464 4.245220 5.306977 5.283364 44 H 9.651360 8.140477 10.355351 8.957738 10.039775 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144413 3.867250 1.083726 3.403225 2.155408 48 H 3.867633 2.145867 3.403240 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793604 0.000000 33 H 8.339405 3.261693 0.000000 34 H 9.971739 2.607928 1.776995 0.000000 35 H 8.275540 3.056800 4.260233 4.741853 0.000000 36 H 10.002459 2.497685 4.720021 4.531789 1.773557 37 H 9.062155 2.474141 4.856486 4.875067 1.772129 38 H 8.709831 4.038313 2.607902 3.470402 3.481985 39 H 10.552856 4.316409 4.532598 4.583818 3.554050 40 H 13.930717 4.477545 6.132898 4.634447 6.440793 41 H 13.029246 5.793649 6.596467 6.109988 5.567844 42 H 11.779987 4.913385 3.572587 2.544428 6.844834 43 H 6.622371 5.148460 4.681893 5.396938 5.917508 44 H 11.016893 6.969706 4.771446 5.191000 7.127657 45 H 4.579729 6.834854 5.941148 7.096583 6.686541 46 H 4.594105 5.578115 4.441481 5.976108 3.856662 47 H 2.673828 8.949035 7.719863 9.129415 8.186931 48 H 2.673287 8.049714 6.655078 8.309798 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983781 4.816387 0.000000 39 H 3.172081 4.713897 2.411621 0.000000 40 H 4.945676 6.135940 6.050704 4.946158 0.000000 41 H 4.526605 6.290911 4.766495 2.496800 4.293169 42 H 6.431083 7.187093 4.525680 5.368854 4.686244 43 H 6.811404 5.584011 6.681919 8.357022 9.336753 44 H 7.267905 8.342351 3.680386 4.659982 7.120897 45 H 7.986556 6.708216 7.486696 9.330532 11.168722 46 H 5.554947 4.968883 4.350216 6.025480 9.475614 47 H 9.725735 8.515323 8.840186 10.770708 13.271288 48 H 7.866936 7.239311 6.419476 8.091025 11.901734 41 42 43 44 45 41 H 0.000000 42 H 6.245761 0.000000 43 H 10.485734 7.604755 0.000000 44 H 5.789338 4.165970 9.320119 0.000000 45 H 11.665533 9.218040 2.251055 10.132332 0.000000 46 H 8.494200 7.927782 4.779873 7.380560 4.288990 47 H 13.217114 11.093110 4.694033 11.287928 2.451717 48 H 10.537397 10.067832 6.327540 8.914792 4.951207 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745638 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7736060769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2429 767. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000846 -0.000003767 -0.000002239 2 9 0.000000573 -0.000002589 -0.000000220 3 9 -0.000000466 0.000001645 0.000000358 4 8 -0.000000272 0.000001702 0.000000707 5 7 0.000000039 -0.000000852 0.000003161 6 7 -0.000000130 -0.000000893 -0.000001671 7 7 -0.000000444 0.000000831 0.000004802 8 7 0.000000069 -0.000001114 0.000006288 9 7 -0.000000431 0.000002410 -0.000000881 10 6 0.000000086 -0.000000241 0.000000243 11 6 0.000000191 -0.000000455 -0.000002068 12 6 0.000000178 -0.000001800 0.000001610 13 6 0.000000086 0.000000527 0.000000674 14 6 -0.000000287 0.000001429 -0.000002912 15 6 0.000000210 -0.000000586 -0.000002242 16 6 0.000000480 -0.000000685 -0.000000337 17 6 -0.000000574 0.000002354 0.000000535 18 6 0.000000920 -0.000001173 -0.000001584 19 6 -0.000000595 -0.000000530 -0.000000511 20 6 -0.000000505 0.000002729 0.000000685 21 6 0.000000375 -0.000001819 0.000004692 22 6 0.000000501 -0.000003001 -0.000002679 23 6 0.000000069 0.000001253 0.000001019 24 6 -0.000000092 -0.000000666 -0.000001733 25 6 0.000000018 0.000000197 0.000005616 26 6 0.000000182 -0.000001422 -0.000002225 27 6 -0.000000113 0.000001064 -0.000000860 28 6 0.000000297 -0.000000614 -0.000002462 29 6 -0.000000145 0.000002083 -0.000000786 30 6 -0.000000143 0.000000892 -0.000001008 31 6 -0.000000588 0.000001920 -0.000000891 32 1 0.000000321 -0.000001604 -0.000002207 33 1 0.000000229 -0.000001569 0.000001625 34 1 0.000000472 -0.000002723 0.000001308 35 1 -0.000000396 0.000002260 -0.000002794 36 1 -0.000000341 0.000001739 -0.000003154 37 1 0.000000026 0.000000725 -0.000004642 38 1 -0.000000438 0.000001845 0.000001983 39 1 -0.000000746 0.000003374 0.000000876 40 1 0.000000441 -0.000001552 -0.000000226 41 1 -0.000000737 0.000004078 0.000001110 42 1 0.000000576 -0.000003335 0.000004317 43 1 0.000000876 -0.000004348 -0.000002543 44 1 -0.000000530 0.000001487 0.000007144 45 1 0.000000677 -0.000003084 -0.000002507 46 1 -0.000000403 0.000002084 -0.000000855 47 1 0.000000312 -0.000001658 -0.000002170 48 1 -0.000000673 0.000003454 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007144 RMS 0.000001931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000706 RMS 0.000000119 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.73D-12 DEPred=-3.02D-11 R=-9.02D-02 Trust test=-9.02D-02 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.72818380D-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: 0.41537 0.58463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44700 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78639 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 -0.00000 0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 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0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.042935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737078 2.564733 2 9 0 -3.544776 -1.107360 1.738460 3 9 0 -7.011345 -1.099618 -1.401413 4 8 0 -0.866043 0.263484 -1.274691 5 7 0 -2.120257 2.042329 0.700331 6 7 0 1.542524 -1.025599 0.240070 7 7 0 -1.828644 2.733628 -0.426325 8 7 0 -3.467593 3.764074 0.718039 9 7 0 8.636029 0.981164 -1.648116 10 6 0 -1.556166 -0.220560 -0.145400 11 6 0 -0.890704 -1.571309 0.260466 12 6 0 -1.423956 0.804103 1.004488 13 6 0 -3.034904 -0.459610 -0.480260 14 6 0 -0.808302 -2.532560 -0.929249 15 6 0 0.475831 -1.395616 0.874108 16 6 0 -3.959173 -0.888790 0.467920 17 6 0 -3.520968 -0.258240 -1.770968 18 6 0 2.648812 -0.981805 1.064798 19 6 0 -5.295037 -1.111714 0.193890 20 6 0 -4.854973 -0.468475 -2.098798 21 6 0 -3.099377 2.671300 1.364258 22 6 0 2.405623 -1.334676 2.360991 23 6 0 -5.718576 -0.891576 -1.105071 24 6 0 3.945437 -0.568352 0.497399 25 6 0 -2.664428 3.753306 -0.371661 26 6 0 5.125019 -0.624062 1.248529 27 6 0 4.006332 -0.107670 -0.821912 28 6 0 6.332197 -0.226184 0.702672 29 6 0 5.208916 0.291837 -1.378935 30 6 0 6.379046 0.234992 -0.616897 31 6 0 7.627756 0.647645 -1.187547 32 1 0 -1.534388 -2.011848 1.025332 33 1 0 -0.367354 1.031238 1.152864 34 1 0 -1.840866 0.414380 1.931297 35 1 0 -0.152131 -2.126616 -1.698675 36 1 0 -1.796701 -2.698737 -1.361672 37 1 0 -0.410328 -3.496115 -0.604031 38 1 0 -1.061901 1.216695 -1.354005 39 1 0 -2.822824 0.065047 -2.532458 40 1 0 -5.975419 -1.444159 0.967245 41 1 0 -5.224029 -0.310132 -3.104696 42 1 0 -3.501639 2.306746 2.298569 43 1 0 3.091894 -1.375281 3.193036 44 1 0 -2.689572 4.510786 -1.142080 45 1 0 5.107734 -0.987296 2.269384 46 1 0 3.094596 -0.066068 -1.404041 47 1 0 7.240174 -0.273780 1.292395 48 1 0 5.246044 0.648952 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621152 4.258393 6.295938 0.000000 5 N 5.098857 3.609364 6.181577 2.939056 0.000000 6 N 2.557018 5.304006 8.710259 3.123688 4.799998 7 N 5.965157 4.731236 6.519582 2.783512 1.353620 8 N 7.173641 4.977759 6.380105 4.795119 2.186329 9 N 9.344852 12.814165 15.787045 9.536450 11.060694 10 C 3.868216 2.879221 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359762 2.392442 3.842351 12 C 3.690270 2.947929 6.374278 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913772 14 C 3.907562 4.078744 6.383886 2.817894 5.030543 15 C 1.746420 4.122557 7.830927 3.028296 4.311535 16 C 5.224233 1.354168 3.585332 3.732543 3.468008 17 C 6.263107 3.610770 3.609324 2.750839 3.655396 18 C 2.534896 6.231381 9.970692 4.402062 5.658820 19 C 6.523385 2.334337 2.343256 4.864554 4.503742 20 C 7.400925 4.104795 2.352579 4.138415 4.649508 21 C 5.974338 3.823177 6.096904 4.213006 1.339807 22 C 1.715954 5.987191 10.143481 5.145492 5.886046 23 C 7.484980 3.585755 1.342516 4.990993 4.981483 24 C 3.981276 7.611443 11.132780 5.194477 6.606775 25 C 7.101063 5.371564 6.595979 4.028462 2.091107 26 C 4.702331 8.697065 12.431398 6.561036 7.739779 27 C 4.972724 8.035802 11.077408 4.907423 6.668944 28 C 6.075434 9.970152 13.536623 7.480935 8.751579 29 C 6.288948 9.396969 12.299244 6.075919 7.816926 30 C 6.760021 10.287461 13.479585 7.274944 8.788612 31 C 8.189623 11.681911 14.744556 8.502929 10.026614 32 H 2.768343 2.316961 6.059563 3.303623 4.109162 33 H 3.302340 3.874602 7.430174 2.594448 2.073586 34 H 3.426754 2.292638 6.335061 3.354312 2.059989 35 H 4.375185 4.935871 6.942039 2.530220 5.197004 36 H 4.777780 3.898598 5.454472 3.106194 5.180178 37 H 3.805478 4.584559 7.067704 3.846043 5.941345 38 H 5.231090 4.596656 6.384625 0.976351 2.453994 39 H 6.480290 4.487371 4.492150 2.334599 3.854111 40 H 6.918754 2.572204 2.608138 5.835071 5.204720 41 H 8.358692 5.187642 2.592095 4.761303 5.444787 42 H 5.873658 3.460015 6.132798 4.887686 2.128966 43 H 2.451548 6.799482 11.102269 6.189620 6.712686 44 H 8.037847 6.371220 7.086720 4.624112 3.132391 45 H 4.431611 8.669615 12.663311 7.057686 7.992773 46 H 4.903115 7.418953 10.158655 3.976430 6.005698 47 H 6.773650 10.826309 14.527367 8.519937 9.660878 48 H 7.111388 9.874369 12.421812 6.227045 8.113310 6 7 8 9 10 6 N 0.000000 7 N 5.093196 0.000000 8 N 6.947711 2.248898 0.000000 9 N 7.609872 10.680509 12.642822 0.000000 10 C 3.224679 2.979998 4.502931 10.372229 0.000000 11 C 2.493755 4.459136 5.942731 10.045717 1.559517 12 C 3.568213 2.435993 3.608314 10.405333 1.545851 13 C 4.668197 3.413903 4.411649 11.817377 1.534908 14 C 3.027313 5.387649 7.030860 10.102397 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559134 16 C 5.508112 4.296595 4.685440 12.907882 2.568488 17 C 5.502005 3.690974 4.730435 12.220629 2.550360 18 C 1.380567 6.006289 7.749453 6.860023 4.441386 19 C 6.838259 5.214134 5.233316 14.207312 3.858552 20 C 6.834373 4.712673 5.270091 13.576144 3.841790 21 C 6.039711 2.196551 1.321868 12.233181 3.608798 22 C 2.310578 6.499942 7.949290 7.762346 4.818612 23 C 7.385861 5.360444 5.483222 14.486433 4.323990 24 C 2.459530 6.715382 8.589041 5.385711 5.549936 25 C 6.396138 1.319570 1.353749 11.705316 4.131712 26 C 3.743326 7.901433 9.662822 4.826437 6.836964 27 C 2.835622 6.502031 8.556951 4.827242 5.604623 28 C 4.877913 8.754111 10.581034 3.505928 7.933822 29 C 4.218915 7.509797 9.577867 3.506099 6.895687 30 C 5.071038 8.581706 10.544798 2.591169 7.962250 31 C 6.470540 9.713614 11.681189 1.157571 9.283549 32 H 3.325163 4.971261 6.098605 10.933564 2.140047 33 H 2.951508 2.743600 4.155593 9.429151 2.160037 34 H 4.047359 3.307180 3.916464 11.085971 2.190176 35 H 2.800505 5.296371 7.178651 9.321620 2.831437 36 H 4.063914 5.512393 6.991781 11.066417 2.771017 37 H 3.260305 6.391627 7.987809 10.147547 3.500365 38 H 3.788401 1.936381 4.070610 9.705246 1.941836 39 H 5.285139 3.541964 4.966312 11.529382 2.717360 40 H 7.564618 6.049106 5.785930 15.040503 4.718577 41 H 7.581926 5.288363 5.856409 13.996081 4.713669 42 H 6.386354 3.225862 2.150125 12.831853 4.018099 43 H 3.353033 7.361699 8.692839 7.728326 5.838065 44 H 7.104402 2.100426 2.150102 11.873649 4.966247 45 H 4.102476 8.320185 9.925645 5.627656 7.129280 46 H 2.456162 5.747393 7.888951 5.644798 4.820543 47 H 5.842588 9.707830 11.458203 3.488538 8.913231 48 H 4.847531 7.635363 9.765426 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818644 4.482312 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447532 5.913080 4.281670 2.220235 19 C 4.428748 4.394620 2.447022 4.838495 5.817750 20 C 4.743184 4.798094 2.435651 4.690825 6.173754 21 C 4.908802 2.534343 3.634419 6.131017 5.437111 22 C 3.915861 4.591313 6.199821 4.752886 2.436930 23 C 5.063110 5.076349 2.789100 5.180206 6.522415 24 C 4.944727 5.565174 7.049312 5.337741 3.586703 25 C 5.647761 3.482865 4.230568 6.577858 6.158292 26 C 6.169478 6.707330 8.342667 6.602225 4.727624 27 C 5.224437 5.801301 7.058299 5.391875 4.123072 28 C 7.360381 7.830102 9.444384 7.679145 5.974444 29 C 6.585158 7.066690 8.326635 6.662308 5.506886 30 C 7.541999 7.989970 9.440529 7.708105 6.303167 31 C 8.921024 9.314666 10.743305 9.019285 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829345 4.234781 3.124231 35 H 2.166123 4.184943 3.545960 1.089664 2.747346 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421529 2.732429 3.781751 3.762084 39 H 3.769772 3.874664 2.128794 3.657341 4.961790 40 H 5.135177 5.076602 3.422168 5.610740 6.452106 41 H 5.629617 5.706791 3.420859 5.400963 7.035451 42 H 5.100016 2.872168 3.948728 6.410285 5.617548 43 H 4.949695 5.471048 7.202028 5.791723 3.495944 44 H 6.495763 4.466434 5.026141 7.293366 6.997883 45 H 6.352801 6.889997 8.610549 6.900622 4.854693 46 H 4.573724 5.193797 6.211201 4.641296 3.716933 47 H 8.298170 8.735667 10.428522 8.649610 6.869484 48 H 7.048104 7.490951 8.572894 6.996064 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770532 4.311564 6.817370 4.527900 4.993301 22 C 6.655310 7.304538 1.365202 8.002887 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809537 1.474491 9.261410 9.175916 25 C 4.891862 4.334076 7.260523 5.559530 5.060131 26 C 9.121511 9.165384 2.508653 10.484637 10.527537 27 C 8.106977 7.588387 2.483274 9.410389 8.960097 28 C 10.315350 10.158975 3.777490 11.672000 11.535151 29 C 9.426484 8.755977 3.761400 10.713391 10.118208 30 C 10.455547 9.979250 4.268880 11.779439 11.353152 31 C 11.805004 11.200672 5.702461 13.114965 12.565613 32 H 2.729752 3.852394 4.308330 3.955251 4.813364 33 H 4.129990 4.489636 3.627306 5.458382 5.741182 34 H 2.885645 4.120913 4.780937 4.156783 5.109397 35 H 4.551913 3.852937 4.097884 5.573268 5.002625 36 H 3.361487 3.016064 5.347728 4.144486 3.856222 37 H 4.532276 4.639145 4.297101 5.493854 5.581738 38 H 4.018290 2.897637 4.945037 5.073156 4.216860 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711073 4.810474 7.082711 4.396797 5.373099 43 H 7.574990 8.343804 2.209195 8.910945 9.590542 44 H 5.775759 4.881631 7.971023 6.339224 5.513375 45 H 9.244662 9.555651 2.738131 10.608525 10.890625 46 H 7.344165 6.628518 2.670667 8.604226 7.990011 47 H 11.246482 11.188682 4.651205 12.611120 12.563068 48 H 9.763951 8.836355 4.628265 10.997765 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064768 8.843785 0.000000 24 C 7.802321 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607195 7.944954 0.000000 26 C 8.860784 3.022856 11.099304 1.399540 9.080850 27 C 7.936821 3.768114 9.760559 1.398756 7.720680 28 C 9.888767 4.404176 12.203762 2.419884 9.895948 29 C 9.067231 4.948842 10.994796 2.420110 8.659440 30 C 9.985043 5.207664 12.159767 2.794542 9.706857 31 C 11.210633 6.617583 13.435051 4.228140 10.781459 32 H 4.949337 4.215001 4.827117 5.691299 6.038673 33 H 3.193501 3.840119 6.118093 4.646341 3.874323 34 H 2.645577 4.612645 5.095261 6.041782 4.138876 35 H 6.409979 4.863143 5.732626 4.903162 6.530397 36 H 6.161571 5.777405 4.325827 6.400534 6.584977 37 H 7.010147 4.625230 5.933984 5.362615 7.595332 38 H 3.695422 5.686335 5.117753 5.629167 3.157133 39 H 4.696109 7.296693 3.367186 7.442486 4.277545 40 H 5.036491 8.496846 2.160048 9.970516 6.306264 41 H 5.777079 9.441134 2.140363 9.854993 5.525629 42 H 1.080579 6.939711 5.169994 8.183480 3.150172 43 H 7.619127 1.079313 9.814891 2.940431 8.493804 44 H 3.135821 8.508933 6.193686 8.515214 1.080719 45 H 9.031128 2.725889 11.340419 2.160181 9.479184 46 H 7.315871 4.032309 8.856797 2.142823 6.987115 47 H 10.751046 5.063624 13.193132 3.402070 10.820704 48 H 9.376437 5.889393 11.147963 3.402579 8.736887 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143108 8.073157 7.520612 8.388542 33 H 5.737188 4.932137 6.831381 6.168590 7.019969 34 H 7.075880 6.484012 8.289680 7.789228 8.607695 35 H 6.228321 4.705068 7.171096 5.889989 7.028777 36 H 7.682944 6.378100 8.743799 7.617250 8.718044 37 H 6.505438 5.570989 7.606679 6.820921 7.747059 38 H 6.959852 5.265363 7.809257 6.338700 7.541535 39 H 8.828303 7.042242 9.714180 8.117321 9.400674 40 H 11.134245 10.228521 12.370565 11.558875 12.568288 41 H 11.231737 9.510608 12.167558 10.591835 11.879295 42 H 9.171228 8.481535 10.279443 9.667349 10.508093 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651398 8.140502 10.355400 8.957775 10.039823 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339452 3.261687 0.000000 34 H 9.971781 2.607927 1.776995 0.000000 35 H 8.275532 3.056800 4.260239 4.741855 0.000000 36 H 10.002449 2.497682 4.720025 4.531787 1.773557 37 H 9.062121 2.474144 4.856486 4.875069 1.772128 38 H 8.709860 4.038313 2.607908 3.470404 3.481983 39 H 10.552860 4.316414 4.532600 4.583818 3.554038 40 H 13.930727 4.477544 6.132899 4.634447 6.440774 41 H 13.029244 5.793653 6.596468 6.109987 5.567824 42 H 11.780028 4.913396 3.572577 2.544426 6.844842 43 H 6.622371 5.148460 4.681883 5.396943 5.917520 44 H 11.016950 6.969711 4.771448 5.191000 7.127658 45 H 4.579729 6.834849 5.941185 7.096622 6.686533 46 H 4.594104 5.578119 4.441502 5.976127 3.856670 47 H 2.673828 8.949030 7.719910 9.129460 8.186921 48 H 2.673286 8.049715 6.655112 8.309827 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172092 4.713900 2.411617 0.000000 40 H 4.945655 6.135933 6.050703 4.946158 0.000000 41 H 4.526604 6.290909 4.766491 2.496798 4.293169 42 H 6.431099 7.187106 4.525686 5.368876 4.686289 43 H 6.811407 5.584014 6.681911 8.357017 9.336759 44 H 7.267919 8.342356 3.680389 4.659989 7.120913 45 H 7.986540 6.708181 7.486716 9.330535 11.168733 46 H 5.554956 4.968876 4.350224 6.025478 9.475617 47 H 9.725719 8.515284 8.840214 10.770712 13.271301 48 H 7.866938 7.239291 6.419496 8.091026 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245795 0.000000 43 H 10.485731 7.604740 0.000000 44 H 5.789351 4.165970 9.320105 0.000000 45 H 11.665532 9.218073 2.251062 10.132373 0.000000 46 H 8.494194 7.927792 4.779870 7.380570 4.288990 47 H 13.217114 11.093153 4.694036 11.287984 2.451716 48 H 10.537392 10.067856 6.327538 8.914826 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721468180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1680 1535. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000745 -0.000003589 -0.000002410 2 9 0.000000504 -0.000002518 -0.000000532 3 9 -0.000000358 0.000001695 0.000000467 4 8 -0.000000273 0.000001749 0.000000692 5 7 0.000000219 -0.000001069 0.000003440 6 7 -0.000000112 -0.000000226 -0.000001631 7 7 -0.000000199 0.000000466 0.000004442 8 7 0.000000077 -0.000001178 0.000006199 9 7 -0.000000377 0.000002590 -0.000000864 10 6 -0.000000074 0.000000111 0.000000217 11 6 0.000000150 -0.000000438 -0.000001788 12 6 0.000000215 -0.000001465 0.000001640 13 6 -0.000000154 0.000000498 0.000000349 14 6 -0.000000175 0.000001241 -0.000003136 15 6 0.000000470 -0.000001218 -0.000002077 16 6 0.000000252 -0.000000799 0.000000032 17 6 -0.000000475 0.000002278 0.000000656 18 6 0.000000313 -0.000001436 -0.000001913 19 6 0.000000060 -0.000000451 -0.000000009 20 6 -0.000000499 0.000002727 0.000000737 21 6 0.000000220 -0.000001959 0.000004607 22 6 0.000000673 -0.000003250 -0.000002366 23 6 -0.000000285 0.000001302 0.000000443 24 6 0.000000145 -0.000000599 -0.000001705 25 6 -0.000000240 0.000000436 0.000006014 26 6 0.000000448 -0.000001566 -0.000002068 27 6 -0.000000181 0.000001249 -0.000001226 28 6 0.000000188 -0.000000703 -0.000002013 29 6 -0.000000251 0.000002003 -0.000000799 30 6 -0.000000042 0.000001071 -0.000001303 31 6 -0.000000680 0.000001715 -0.000000874 32 1 0.000000322 -0.000001489 -0.000002226 33 1 0.000000284 -0.000001650 0.000001615 34 1 0.000000493 -0.000002730 0.000001194 35 1 -0.000000381 0.000002298 -0.000002766 36 1 -0.000000284 0.000001792 -0.000003114 37 1 -0.000000050 0.000000791 -0.000004586 38 1 -0.000000412 0.000001784 0.000002065 39 1 -0.000000680 0.000003348 0.000000955 40 1 0.000000311 -0.000001537 -0.000000248 41 1 -0.000000814 0.000004075 0.000001084 42 1 0.000000547 -0.000003306 0.000004247 43 1 0.000000914 -0.000004348 -0.000002586 44 1 -0.000000455 0.000001451 0.000007061 45 1 0.000000628 -0.000002969 -0.000002577 46 1 -0.000000365 0.000001956 -0.000000805 47 1 0.000000318 -0.000001546 -0.000002154 48 1 -0.000000682 0.000003412 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007061 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000056 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 9.09D-13 DEPred=-4.04D-11 R=-2.25D-02 Trust test=-2.25D-02 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.93649894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57754 0.42246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.469958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737105 2.564726 2 9 0 -3.544772 -1.107355 1.738464 3 9 0 -7.011352 -1.099601 -1.401396 4 8 0 -0.866044 0.263473 -1.274699 5 7 0 -2.120244 2.042326 0.700324 6 7 0 1.542521 -1.025604 0.240069 7 7 0 -1.828631 2.733623 -0.426333 8 7 0 -3.467574 3.764077 0.718033 9 7 0 8.636019 0.981198 -1.648103 10 6 0 -1.556165 -0.220566 -0.145404 11 6 0 -0.890706 -1.571317 0.260461 12 6 0 -1.423947 0.804098 1.004481 13 6 0 -3.034905 -0.459611 -0.480259 14 6 0 -0.808308 -2.532569 -0.929254 15 6 0 0.475829 -1.395628 0.874104 16 6 0 -3.959172 -0.888785 0.467925 17 6 0 -3.520972 -0.258241 -1.770966 18 6 0 2.648809 -0.981815 1.064796 19 6 0 -5.295038 -1.111703 0.193900 20 6 0 -4.854979 -0.468471 -2.098791 21 6 0 -3.099361 2.671302 1.364253 22 6 0 2.405621 -1.334698 2.360986 23 6 0 -5.718581 -0.891565 -1.105060 24 6 0 3.945433 -0.568353 0.497400 25 6 0 -2.664410 3.753304 -0.371668 26 6 0 5.125012 -0.624049 1.248535 27 6 0 4.006329 -0.107677 -0.821913 28 6 0 6.332189 -0.226163 0.702680 29 6 0 5.208911 0.291839 -1.378932 30 6 0 6.379039 0.235008 -0.616890 31 6 0 7.627748 0.647671 -1.187537 32 1 0 -1.534392 -2.011854 1.025328 33 1 0 -0.367343 1.031229 1.152853 34 1 0 -1.840855 0.414378 1.931292 35 1 0 -0.152134 -2.126627 -1.698679 36 1 0 -1.796707 -2.698741 -1.361678 37 1 0 -0.410337 -3.496125 -0.604035 38 1 0 -1.061898 1.216685 -1.354013 39 1 0 -2.822830 0.065040 -2.532459 40 1 0 -5.975420 -1.444142 0.967258 41 1 0 -5.224039 -0.310129 -3.104688 42 1 0 -3.501621 2.306751 2.298565 43 1 0 3.091893 -1.375311 3.193030 44 1 0 -2.689553 4.510783 -1.142088 45 1 0 5.107727 -0.987278 2.269392 46 1 0 3.094595 -0.066085 -1.404045 47 1 0 7.240164 -0.273747 1.292407 48 1 0 5.246040 0.648949 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621160 4.258393 6.295938 0.000000 5 N 5.098866 3.609363 6.181575 2.939056 0.000000 6 N 2.557018 5.304001 8.710260 3.123687 4.799987 7 N 5.965167 4.731236 6.519582 2.783512 1.353620 8 N 7.173651 4.977759 6.380102 4.795119 2.186329 9 N 9.344852 12.814154 15.787045 9.536443 11.060664 10 C 3.868220 2.879221 5.666505 1.409208 2.480750 11 C 2.833560 3.073080 6.359763 2.392442 3.842351 12 C 3.690279 2.947928 6.374277 2.407944 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913772 14 C 3.907557 4.078749 6.383892 2.817892 5.030543 15 C 1.746420 4.122555 7.830927 3.028299 4.311534 16 C 5.224232 1.354168 3.585332 3.732543 3.468007 17 C 6.263109 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231375 9.970691 4.402064 5.658811 19 C 6.523383 2.334337 2.343256 4.864554 4.503741 20 C 7.400926 4.104795 2.352579 4.138415 4.649508 21 C 5.974347 3.823176 6.096901 4.213005 1.339807 22 C 1.715954 5.987187 10.143480 5.145498 5.886047 23 C 7.484979 3.585755 1.342516 4.990993 4.981482 24 C 3.981276 7.611435 11.132780 5.194476 6.606759 25 C 7.101073 5.371564 6.595978 4.028462 2.091107 26 C 4.702331 8.697056 12.431397 6.561033 7.739756 27 C 4.972724 8.035796 11.077410 4.907421 6.668929 28 C 6.075435 9.970141 13.536622 7.480931 8.751553 29 C 6.288948 9.396962 12.299246 6.075916 7.816907 30 C 6.760022 10.287451 13.479584 7.274939 8.788587 31 C 8.189623 11.681900 14.744556 8.502923 10.026586 32 H 2.768342 2.316962 6.059562 3.303623 4.109164 33 H 3.302352 3.874601 7.430174 2.594448 2.073586 34 H 3.426761 2.292637 6.335060 3.354312 2.059989 35 H 4.375181 4.935876 6.942048 2.530219 5.197004 36 H 4.777776 3.898605 5.454480 3.106189 5.180178 37 H 3.805470 4.584562 7.067709 3.846042 5.941345 38 H 5.231098 4.596656 6.384625 0.976351 2.453993 39 H 6.480293 4.487371 4.492150 2.334598 3.854111 40 H 6.918751 2.572204 2.608138 5.835071 5.204719 41 H 8.358693 5.187642 2.592095 4.761302 5.444787 42 H 5.873667 3.460013 6.132793 4.887685 2.128966 43 H 2.451548 6.799477 11.102267 6.189627 6.712689 44 H 8.037857 6.371221 7.086719 4.624112 3.132391 45 H 4.431612 8.669605 12.663309 7.057684 7.992750 46 H 4.903115 7.418949 10.158658 3.976431 6.005690 47 H 6.773650 10.826298 14.527365 8.519932 9.660849 48 H 7.111389 9.874363 12.421815 6.227041 8.113292 6 7 8 9 10 6 N 0.000000 7 N 5.093186 0.000000 8 N 6.947700 2.248898 0.000000 9 N 7.609872 10.680478 12.642783 0.000000 10 C 3.224675 2.979998 4.502931 10.372220 0.000000 11 C 2.493755 4.459137 5.942731 10.045717 1.559517 12 C 3.568202 2.435993 3.608314 10.405310 1.545851 13 C 4.668195 3.413905 4.411648 11.817370 1.534908 14 C 3.027318 5.387649 7.030860 10.102405 2.553246 15 C 1.294894 4.904323 6.495948 8.865637 2.559134 16 C 5.508109 4.296596 4.685439 12.907875 2.568488 17 C 5.502006 3.690977 4.730435 12.220627 2.550360 18 C 1.380567 6.006281 7.749443 6.860023 4.441384 19 C 6.838257 5.214135 5.233313 14.207307 3.858552 20 C 6.834374 4.712675 5.270090 13.576144 3.841790 21 C 6.039699 2.196551 1.321868 12.233146 3.608797 22 C 2.310578 6.499944 7.949290 7.762346 4.818613 23 C 7.385861 5.360445 5.483220 14.486431 4.323990 24 C 2.459530 6.715367 8.589022 5.385711 5.549932 25 C 6.396128 1.319570 1.353749 11.705279 4.131712 26 C 3.743327 7.901411 9.662795 4.826437 6.836958 27 C 2.835621 6.502017 8.556935 4.827242 5.604619 28 C 4.877913 8.754084 10.581002 3.505928 7.933815 29 C 4.218914 7.509778 9.577844 3.506099 6.895681 30 C 5.071038 8.581680 10.544767 2.591169 7.962243 31 C 6.470540 9.713585 11.681153 1.157571 9.283541 32 H 3.325164 4.971262 6.098606 10.933565 2.140047 33 H 2.951494 2.743599 4.155593 9.429124 2.160037 34 H 4.047347 3.307180 3.916464 11.085948 2.190176 35 H 2.800509 5.296370 7.178651 9.321628 2.831437 36 H 4.063917 5.512392 6.991781 11.066424 2.771016 37 H 3.260314 6.391627 7.987809 10.147564 3.500365 38 H 3.788397 1.936381 4.070609 9.705232 1.941836 39 H 5.285140 3.541967 4.966313 11.529381 2.717359 40 H 7.564616 6.049105 5.785927 15.040496 4.718577 41 H 7.581928 5.288365 5.856408 13.996083 4.713669 42 H 6.386342 3.225862 2.150125 12.831819 4.018098 43 H 3.353033 7.361704 8.692843 7.728327 5.838067 44 H 7.104392 2.100426 2.150102 11.873609 4.966247 45 H 4.102477 8.320163 9.925617 5.627655 7.129274 46 H 2.456159 5.747386 7.888943 5.644797 4.820541 47 H 5.842589 9.707800 11.458166 3.488538 8.913223 48 H 4.847529 7.635344 9.765405 3.488565 7.219171 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075140 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150298 3.095337 1.391945 3.818649 4.482311 17 C 3.573397 3.637195 1.393821 3.638625 4.925897 18 C 3.677313 4.447524 5.913078 4.281673 2.220235 19 C 4.428749 4.394620 2.447022 4.838501 5.817749 20 C 4.743185 4.798094 2.435651 4.690828 6.173754 21 C 4.908802 2.534344 3.634418 6.131017 5.437109 22 C 3.915861 4.591313 6.199821 4.752884 2.436930 23 C 5.063111 5.076349 2.789100 5.180211 6.522415 24 C 4.944727 5.565160 7.049310 5.337746 3.586704 25 C 5.647761 3.482865 4.230569 6.577858 6.158291 26 C 6.169479 6.707312 8.342662 6.602234 4.727625 27 C 5.224436 5.801289 7.058297 5.391878 4.123072 28 C 7.360382 7.830081 9.444379 7.679154 5.974445 29 C 6.585157 7.066674 8.326632 6.662313 5.506885 30 C 7.541999 7.989950 9.440524 7.708113 6.303167 31 C 8.921024 9.314644 10.743299 9.019294 7.718508 32 H 1.092440 2.818194 2.632069 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829344 4.234781 3.124227 35 H 2.166123 4.184941 3.545964 1.089664 2.747346 36 H 2.173305 4.243529 2.706240 1.091575 3.444015 37 H 2.164023 4.701771 4.015482 1.092057 2.717034 38 H 3.226266 2.421529 2.732430 3.781749 3.762086 39 H 3.769771 3.874665 2.128794 3.657341 4.961792 40 H 5.135178 5.076601 3.422168 5.610747 6.452105 41 H 5.629618 5.706791 3.420859 5.400966 7.035452 42 H 5.100015 2.872168 3.948726 6.410286 5.617545 43 H 4.949695 5.471050 7.202028 5.791721 3.495944 44 H 6.495763 4.466434 5.026142 7.293366 6.997883 45 H 6.352804 6.889979 8.610544 6.900632 4.854695 46 H 4.573722 5.193789 6.211201 4.641295 3.716932 47 H 8.298172 8.735644 10.428516 8.649621 6.869485 48 H 7.048103 7.490936 8.572892 6.996067 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635535 6.828712 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770530 4.311563 6.817360 4.527897 4.993300 22 C 6.655308 7.304540 1.365202 8.002884 8.564828 23 C 2.360044 2.382019 8.644631 1.383888 1.382865 24 C 7.911153 7.809537 1.474491 9.261407 9.175917 25 C 4.891862 4.334078 7.260515 5.559529 5.060131 26 C 9.121505 9.165383 2.508653 10.484633 10.527537 27 C 8.106974 7.588388 2.483274 9.410387 8.960099 28 C 10.315343 10.158974 3.777490 11.671995 11.535150 29 C 9.426479 8.755978 3.761400 10.713389 10.118210 30 C 10.455541 9.979249 4.268880 11.779435 11.353153 31 C 11.804997 11.200671 5.702461 13.114960 12.565613 32 H 2.729751 3.852391 4.308330 3.955250 4.813361 33 H 4.129990 4.489636 3.627296 5.458382 5.741182 34 H 2.885644 4.120913 4.780926 4.156782 5.109396 35 H 4.551919 3.852942 4.097886 5.573275 5.002632 36 H 3.361494 3.016065 5.347730 4.144495 3.856225 37 H 4.532279 4.639145 4.297107 5.493858 5.581741 38 H 4.018291 2.897638 4.945036 5.073156 4.216861 39 H 3.347142 1.082491 6.631363 3.863881 2.145306 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934063 3.395327 1.083100 42 H 3.711070 4.810472 7.082701 4.396792 5.373096 43 H 7.574987 8.343806 2.209195 8.910942 9.590543 44 H 5.775760 4.881633 7.971015 6.339225 5.513377 45 H 9.244656 9.555650 2.738131 10.608520 10.890625 46 H 7.344164 6.628521 2.670667 8.604226 7.990014 47 H 11.246474 11.188680 4.651205 12.611114 12.563067 48 H 9.763948 8.836356 4.628264 10.997764 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064765 8.843784 0.000000 24 C 7.802303 2.535992 9.801302 0.000000 25 C 2.091251 7.685075 5.607195 7.944938 0.000000 26 C 8.860759 3.022856 11.099302 1.399540 9.080825 27 C 7.936805 3.768115 9.760560 1.398756 7.720664 28 C 9.888737 4.404176 12.203760 2.419884 9.895917 29 C 9.067210 4.948843 10.994797 2.420110 8.659418 30 C 9.985014 5.207664 12.159765 2.794542 9.706828 31 C 11.210601 6.617583 13.435049 4.228140 10.781425 32 H 4.949338 4.215000 4.827115 5.691299 6.038674 33 H 3.193501 3.840121 6.118093 4.646324 3.874322 34 H 2.645577 4.612642 5.095261 6.041767 4.138876 35 H 6.409979 4.863141 5.732635 4.903166 6.530397 36 H 6.161572 5.777404 4.325834 6.400539 6.584976 37 H 7.010148 4.625229 5.933988 5.362625 7.595332 38 H 3.695421 5.686340 5.117753 5.629161 3.157133 39 H 4.696109 7.296696 3.367186 7.442488 4.277547 40 H 5.036487 8.496842 2.160048 9.970512 6.306263 41 H 5.777077 9.441136 2.140363 9.854995 5.525630 42 H 1.080579 6.939709 5.169990 8.183462 3.150171 43 H 7.619129 1.079313 9.814889 2.940431 8.493809 44 H 3.135821 8.508935 6.193686 8.515198 1.080719 45 H 9.031101 2.725888 11.340417 2.160181 9.479158 46 H 7.315863 4.032309 8.856799 2.142823 6.987108 47 H 10.751012 5.063623 13.193128 3.402070 10.820669 48 H 9.376417 5.889394 11.147964 3.402579 8.736866 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806136 6.143108 8.073159 7.520612 8.388543 33 H 5.737166 4.932121 6.831356 6.168570 7.019945 34 H 7.075860 6.483999 8.289658 7.789211 8.607675 35 H 6.228329 4.705071 7.171104 5.889993 7.028784 36 H 7.682952 6.378102 8.743807 7.617254 8.718051 37 H 6.505454 5.570996 7.606696 6.820931 7.747074 38 H 6.959843 5.265357 7.809246 6.338691 7.541523 39 H 8.828304 7.042245 9.714180 8.117323 9.400674 40 H 11.134239 10.228519 12.370559 11.558872 12.568283 41 H 11.231739 9.510612 12.167560 10.591839 11.879298 42 H 9.171203 8.481519 10.279413 9.667328 10.508065 43 H 2.911878 4.308464 4.245221 5.306976 5.283365 44 H 9.651374 8.140487 10.355369 8.957753 10.039793 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339426 3.261690 0.000000 34 H 9.971758 2.607929 1.776995 0.000000 35 H 8.275539 3.056800 4.260236 4.741854 0.000000 36 H 10.002457 2.497682 4.720024 4.531789 1.773557 37 H 9.062137 2.474143 4.856485 4.875070 1.772129 38 H 8.709847 4.038313 2.607907 3.470404 3.481982 39 H 10.552859 4.316412 4.532600 4.583818 3.554042 40 H 13.930721 4.477544 6.132898 4.634446 6.440782 41 H 13.029246 5.793651 6.596468 6.109986 5.567832 42 H 11.779996 4.913397 3.572577 2.544427 6.844842 43 H 6.622371 5.148459 4.681888 5.396941 5.917517 44 H 11.016914 6.969712 4.771448 5.191001 7.127658 45 H 4.579729 6.834852 5.941164 7.096602 6.686542 46 H 4.594104 5.578117 4.441492 5.976118 3.856668 47 H 2.673828 8.949032 7.719884 9.129436 8.186931 48 H 2.673286 8.049714 6.655094 8.309812 6.110498 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983787 4.816386 0.000000 39 H 3.172088 4.713899 2.411618 0.000000 40 H 4.945665 6.135939 6.050703 4.946158 0.000000 41 H 4.526605 6.290911 4.766491 2.496798 4.293169 42 H 6.431101 7.187106 4.525685 5.368875 4.686284 43 H 6.811405 5.584011 6.681917 8.357020 9.336754 44 H 7.267918 8.342356 3.680389 4.659992 7.120913 45 H 7.986550 6.708199 7.486708 9.330535 11.168726 46 H 5.554953 4.968877 4.350223 6.025482 9.475616 47 H 9.725729 8.515303 8.840201 10.770712 13.271293 48 H 7.866939 7.239299 6.419488 8.091028 11.901737 41 42 43 44 45 41 H 0.000000 42 H 6.245792 0.000000 43 H 10.485733 7.604741 0.000000 44 H 5.789353 4.165970 9.320111 0.000000 45 H 11.665533 9.218046 2.251059 10.132347 0.000000 46 H 8.494199 7.927783 4.779872 7.380564 4.288990 47 H 13.217115 11.093119 4.694035 11.287949 2.451716 48 H 10.537397 10.067837 6.327539 8.914805 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7725296684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3402 445. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1641 1437. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000743 -0.000003496 -0.000002370 2 9 0.000000550 -0.000002547 -0.000000378 3 9 -0.000000331 0.000001663 0.000000448 4 8 -0.000000249 0.000001761 0.000000718 5 7 0.000000139 -0.000001025 0.000003462 6 7 0.000000007 -0.000000339 -0.000001706 7 7 -0.000000221 0.000000531 0.000004314 8 7 0.000000094 -0.000001236 0.000006305 9 7 -0.000000504 0.000002459 -0.000000826 10 6 -0.000000099 0.000000105 0.000000213 11 6 0.000000114 -0.000000456 -0.000001840 12 6 0.000000246 -0.000001576 0.000001625 13 6 -0.000000088 0.000000526 0.000000415 14 6 -0.000000187 0.000001263 -0.000003119 15 6 0.000000314 -0.000001228 -0.000002037 16 6 0.000000172 -0.000000752 -0.000000217 17 6 -0.000000520 0.000002307 0.000000653 18 6 0.000000473 -0.000001448 -0.000001841 19 6 0.000000004 -0.000000486 -0.000000094 20 6 -0.000000515 0.000002716 0.000000775 21 6 0.000000144 -0.000001924 0.000004703 22 6 0.000000641 -0.000003160 -0.000002426 23 6 -0.000000218 0.000001283 0.000000543 24 6 0.000000102 -0.000000589 -0.000001689 25 6 -0.000000135 0.000000377 0.000005948 26 6 0.000000334 -0.000001598 -0.000002093 27 6 -0.000000214 0.000001273 -0.000001123 28 6 0.000000194 -0.000000823 -0.000001860 29 6 -0.000000448 0.000002027 -0.000000895 30 6 -0.000000152 0.000001001 -0.000001240 31 6 -0.000000235 0.000001929 -0.000001064 32 1 0.000000339 -0.000001493 -0.000002223 33 1 0.000000290 -0.000001633 0.000001622 34 1 0.000000485 -0.000002718 0.000001210 35 1 -0.000000386 0.000002297 -0.000002774 36 1 -0.000000273 0.000001786 -0.000003107 37 1 -0.000000040 0.000000791 -0.000004591 38 1 -0.000000417 0.000001801 0.000002049 39 1 -0.000000692 0.000003382 0.000000967 40 1 0.000000341 -0.000001562 -0.000000260 41 1 -0.000000808 0.000004081 0.000001081 42 1 0.000000578 -0.000003292 0.000004212 43 1 0.000000896 -0.000004318 -0.000002590 44 1 -0.000000459 0.000001458 0.000007061 45 1 0.000000649 -0.000002992 -0.000002595 46 1 -0.000000355 0.000002021 -0.000000799 47 1 0.000000364 -0.000001603 -0.000002166 48 1 -0.000000669 0.000003456 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007061 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000039 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -5.46D-12 DEPred=-1.47D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.06990644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12055 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13182 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81662 -0.00000 0.00000 -0.00001 -0.00001 -2.81663 D6 -0.73524 -0.00000 0.00000 -0.00001 -0.00001 -0.73525 D7 1.38509 0.00000 0.00000 -0.00001 -0.00001 1.38508 D8 3.11692 0.00000 0.00000 0.00000 0.00000 3.11692 D9 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97698 0.00000 0.00000 0.00001 0.00001 -0.97697 D11 1.11343 0.00000 0.00000 0.00001 0.00001 1.11344 D12 -3.11122 -0.00000 0.00000 0.00001 0.00001 -3.11121 D13 2.13488 0.00000 0.00000 0.00002 0.00002 2.13490 D14 -2.05790 0.00000 0.00000 0.00002 0.00002 -2.05788 D15 0.00064 -0.00000 0.00000 0.00002 0.00002 0.00065 D16 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D19 0.02878 0.00000 0.00000 -0.00001 -0.00001 0.02878 D20 -0.00684 0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D23 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91608 -0.00000 0.00000 -0.00001 -0.00001 -0.91609 D31 1.25362 -0.00000 0.00000 -0.00001 -0.00001 1.25361 D32 -2.98164 -0.00000 0.00000 -0.00001 -0.00001 -2.98165 D33 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D34 -0.81579 -0.00000 0.00000 -0.00001 -0.00001 -0.81580 D35 1.23214 -0.00000 0.00000 -0.00001 -0.00001 1.23213 D36 1.17731 -0.00000 0.00000 -0.00001 -0.00001 1.17730 D37 -2.93618 -0.00000 0.00000 -0.00001 -0.00001 -2.93619 D38 -0.88825 -0.00000 0.00000 -0.00001 -0.00001 -0.88826 D39 1.16604 0.00000 0.00000 0.00000 0.00000 1.16604 D40 -0.92014 0.00000 0.00000 0.00000 0.00000 -0.92014 D41 -3.02202 0.00000 0.00000 0.00000 0.00000 -3.02202 D42 -3.06685 0.00000 0.00000 -0.00000 -0.00000 -3.06685 D43 1.13016 0.00000 0.00000 0.00000 0.00000 1.13016 D44 -0.97173 0.00000 0.00000 -0.00000 -0.00000 -0.97173 D45 -0.95595 -0.00000 0.00000 -0.00000 -0.00000 -0.95595 D46 -3.04213 -0.00000 0.00000 -0.00000 -0.00000 -3.04213 D47 1.13917 -0.00000 0.00000 -0.00000 -0.00000 1.13917 D48 -3.09707 -0.00000 0.00000 -0.00000 -0.00000 -3.09707 D49 0.04884 -0.00000 0.00000 -0.00000 -0.00000 0.04884 D50 1.12767 -0.00000 0.00000 -0.00000 -0.00000 1.12767 D51 -2.00961 -0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 -0.00000 0.00000 -0.00000 -0.00000 -0.99022 D53 2.15569 0.00000 0.00000 -0.00000 -0.00000 2.15569 D54 1.12582 0.00000 0.00000 -0.00001 -0.00001 1.12581 D55 -0.97757 0.00000 0.00000 -0.00001 -0.00001 -0.97758 D56 -3.06613 0.00000 0.00000 -0.00001 -0.00001 -3.06614 D57 -1.07460 -0.00000 0.00000 -0.00001 -0.00001 -1.07461 D58 3.10519 -0.00000 0.00000 -0.00001 -0.00001 3.10518 D59 1.01663 -0.00000 0.00000 -0.00001 -0.00001 1.01662 D60 -3.11870 -0.00000 0.00000 -0.00001 -0.00001 -3.11871 D61 1.06109 -0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02746 -0.00000 0.00000 -0.00001 -0.00001 -1.02747 D63 1.94312 -0.00000 0.00000 -0.00002 -0.00002 1.94310 D64 -1.22959 -0.00000 0.00000 -0.00002 -0.00002 -1.22961 D65 -2.15643 -0.00000 0.00000 -0.00002 -0.00002 -2.15645 D66 0.95405 -0.00000 0.00000 -0.00002 -0.00002 0.95403 D67 -0.09503 -0.00000 0.00000 -0.00002 -0.00002 -0.09505 D68 3.01545 -0.00000 0.00000 -0.00002 -0.00002 3.01543 D69 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D71 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12994 -0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 -0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D89 -3.03543 0.00000 0.00000 0.00004 0.00004 -3.03539 D90 0.10676 0.00000 0.00000 0.00003 0.00003 0.10680 D91 0.11097 0.00000 0.00000 0.00004 0.00004 0.11100 D92 -3.03002 0.00000 0.00000 0.00003 0.00003 -3.02999 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 0.00000 0.00000 0.01243 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.348029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737045 2.564742 2 9 0 -3.544780 -1.107369 1.738454 3 9 0 -7.011336 -1.099645 -1.401433 4 8 0 -0.866042 0.263498 -1.274683 5 7 0 -2.120274 2.042333 0.700338 6 7 0 1.542528 -1.025592 0.240072 7 7 0 -1.828668 2.733632 -0.426319 8 7 0 -3.467609 3.764079 0.718055 9 7 0 8.636042 0.981120 -1.648131 10 6 0 -1.556169 -0.220552 -0.145396 11 6 0 -0.890701 -1.571299 0.260469 12 6 0 -1.423969 0.804109 1.004494 13 6 0 -3.034904 -0.459609 -0.480262 14 6 0 -0.808297 -2.532550 -0.929245 15 6 0 0.475833 -1.395600 0.874112 16 6 0 -3.959173 -0.888798 0.467912 17 6 0 -3.520964 -0.258240 -1.770973 18 6 0 2.648815 -0.981792 1.064800 19 6 0 -5.295035 -1.111732 0.193877 20 6 0 -4.854966 -0.468484 -2.098807 21 6 0 -3.099389 2.671306 1.364272 22 6 0 2.405623 -1.334646 2.360997 23 6 0 -5.718570 -0.891593 -1.105085 24 6 0 3.945442 -0.568349 0.497398 25 6 0 -2.664450 3.753311 -0.371650 26 6 0 5.125026 -0.624076 1.248523 27 6 0 4.006337 -0.107663 -0.821912 28 6 0 6.332206 -0.226210 0.702662 29 6 0 5.208923 0.291834 -1.378937 30 6 0 6.379055 0.234972 -0.616904 31 6 0 7.627768 0.647612 -1.187558 32 1 0 -1.534383 -2.011840 1.025336 33 1 0 -0.367368 1.031249 1.152875 34 1 0 -1.840880 0.414383 1.931301 35 1 0 -0.152132 -2.126601 -1.698675 36 1 0 -1.796696 -2.698735 -1.361664 37 1 0 -0.410312 -3.496101 -0.604029 38 1 0 -1.061910 1.216706 -1.353999 39 1 0 -2.822820 0.065053 -2.532460 40 1 0 -5.975417 -1.444183 0.967229 41 1 0 -5.224019 -0.310142 -3.104707 42 1 0 -3.501644 2.306752 2.298586 43 1 0 3.091892 -1.375243 3.193044 44 1 0 -2.689599 4.510791 -1.142068 45 1 0 5.107741 -0.987317 2.269376 46 1 0 3.094599 -0.066047 -1.404036 47 1 0 7.240185 -0.273820 1.292381 48 1 0 5.246051 0.648953 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621144 4.258392 6.295940 0.000000 5 N 5.098845 3.609366 6.181581 2.939057 0.000000 6 N 2.557018 5.304011 8.710258 3.123691 4.800013 7 N 5.965146 4.731234 6.519579 2.783511 1.353619 8 N 7.173626 4.977768 6.380129 4.795125 2.186329 9 N 9.344852 12.814178 15.787048 9.536459 11.060734 10 C 3.868210 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359760 2.392442 3.842352 12 C 3.690259 2.947928 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131612 2.420320 2.913774 14 C 3.907568 4.078737 6.383876 2.817897 5.030544 15 C 1.746421 4.122559 7.830926 3.028293 4.311537 16 C 5.224232 1.354168 3.585332 3.732543 3.468011 17 C 6.263105 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231387 9.970692 4.402062 5.658831 19 C 6.523385 2.334337 2.343256 4.864555 4.503746 20 C 7.400923 4.104794 2.352578 4.138416 4.649511 21 C 5.974324 3.823188 6.096927 4.213011 1.339807 22 C 1.715954 5.987195 10.143482 5.145486 5.886045 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611451 11.132781 5.194480 6.606797 25 C 7.101050 5.371566 6.595987 4.028465 2.091107 26 C 4.702330 8.697076 12.431400 6.561040 7.739807 27 C 4.972724 8.035810 11.077408 4.907427 6.668964 28 C 6.075434 9.970163 13.536625 7.480942 8.751612 29 C 6.288948 9.396978 12.299245 6.075926 7.816953 30 C 6.760021 10.287472 13.479587 7.274952 8.788645 31 C 8.189623 11.681923 14.744559 8.502938 10.026651 32 H 2.768343 2.316959 6.059564 3.303624 4.109162 33 H 3.302324 3.874601 7.430175 2.594447 2.073587 34 H 3.426746 2.292638 6.335062 3.354312 2.059989 35 H 4.375195 4.935863 6.942022 2.530219 5.197004 36 H 4.777783 3.898586 5.454460 3.106204 5.180181 37 H 3.805487 4.584556 7.067699 3.846044 5.941346 38 H 5.231082 4.596655 6.384622 0.976351 2.453996 39 H 6.480287 4.487372 4.492149 2.334601 3.854113 40 H 6.918754 2.572204 2.608140 5.835071 5.204724 41 H 8.358690 5.187642 2.592095 4.761304 5.444790 42 H 5.873642 3.460033 6.132831 4.887692 2.128966 43 H 2.451548 6.799485 11.102270 6.189612 6.712681 44 H 8.037835 6.371221 7.086724 4.624116 3.132391 45 H 4.431611 8.669626 12.663313 7.057690 7.992801 46 H 4.903115 7.418959 10.158654 3.976433 6.005711 47 H 6.773649 10.826322 14.527370 8.519945 9.660915 48 H 7.111388 9.874378 12.421813 6.227052 8.113335 6 7 8 9 10 6 N 0.000000 7 N 5.093212 0.000000 8 N 6.947726 2.248898 0.000000 9 N 7.609872 10.680556 12.642867 0.000000 10 C 3.224685 2.979997 4.502937 10.372242 0.000000 11 C 2.493755 4.459136 5.942735 10.045717 1.559517 12 C 3.568228 2.435994 3.608315 10.405363 1.545851 13 C 4.668200 3.413899 4.411660 11.817385 1.534907 14 C 3.027308 5.387649 7.030866 10.102386 2.553246 15 C 1.294893 4.904325 6.495951 8.865637 2.559134 16 C 5.508115 4.296592 4.685454 12.907892 2.568487 17 C 5.502006 3.690970 4.730450 12.220634 2.550361 18 C 1.380567 6.006302 7.749462 6.860023 4.441390 19 C 6.838261 5.214132 5.233334 14.207319 3.858552 20 C 6.834373 4.712669 5.270111 13.576147 3.841790 21 C 6.039725 2.196551 1.321868 12.233219 3.608804 22 C 2.310578 6.499942 7.949284 7.762345 4.818610 23 C 7.385861 5.360441 5.483243 14.486437 4.323989 24 C 2.459529 6.715406 8.589060 5.385711 5.549943 25 C 6.396153 1.319570 1.353749 11.705365 4.131714 26 C 3.743325 7.901465 9.662850 4.826437 6.836973 27 C 2.835623 6.502056 8.556970 4.827242 5.604631 28 C 4.877912 8.754149 10.581069 3.505928 7.933833 29 C 4.218916 7.509829 9.577894 3.506099 6.895696 30 C 5.071038 8.581745 10.544833 2.591169 7.962261 31 C 6.470540 9.713658 11.681229 1.157571 9.283561 32 H 3.325162 4.971259 6.098609 10.933563 2.140047 33 H 2.951526 2.743604 4.155589 9.429186 2.160037 34 H 4.047374 3.307180 3.916462 11.086002 2.190177 35 H 2.800505 5.296370 7.178655 9.321614 2.831434 36 H 4.063912 5.512396 6.991791 11.066410 2.771020 37 H 3.260292 6.391627 7.987815 10.147521 3.500365 38 H 3.788411 1.936381 4.070615 9.705271 1.941836 39 H 5.285140 3.541960 4.966326 11.529386 2.717361 40 H 7.564619 6.049103 5.785947 15.040510 4.718576 41 H 7.581924 5.288359 5.856430 13.996081 4.713669 42 H 6.386366 3.225862 2.150125 12.831886 4.018107 43 H 3.353033 7.361695 8.692828 7.728326 5.838062 44 H 7.104418 2.100427 2.150101 11.873704 4.966249 45 H 4.102474 8.320217 9.925674 5.627656 7.129288 46 H 2.456165 5.747408 7.888962 5.644797 4.820549 47 H 5.842587 9.707873 11.458243 3.488539 8.913242 48 H 4.847532 7.635393 9.765453 3.488564 7.219186 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531735 3.905341 3.075133 0.000000 15 C 1.508258 2.909462 3.877587 2.488723 0.000000 16 C 3.150295 3.095337 1.391945 3.818637 4.482313 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677314 4.447544 5.913083 4.281668 2.220236 19 C 4.428746 4.394621 2.447023 4.838486 5.817750 20 C 4.743183 4.798095 2.435651 4.690818 6.173752 21 C 4.908807 2.534344 3.634432 6.131023 5.437113 22 C 3.915862 4.591312 6.199820 4.752888 2.436931 23 C 5.063108 5.076350 2.789100 5.180197 6.522414 24 C 4.944726 5.565192 7.049317 5.337736 3.586703 25 C 5.647763 3.482866 4.230571 6.577861 6.158294 26 C 6.169477 6.707354 8.342673 6.602216 4.727623 27 C 5.224438 5.801319 7.058304 5.391872 4.123073 28 C 7.360380 7.830129 9.444392 7.679135 5.974443 29 C 6.585159 7.066712 8.326641 6.662304 5.506886 30 C 7.541999 7.989996 9.440537 7.708097 6.303167 31 C 8.921024 9.314694 10.743313 9.019276 7.718508 32 H 1.092440 2.818190 2.632073 2.149122 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584239 34 H 2.763594 1.088427 2.829345 4.234781 3.124236 35 H 2.166123 4.184944 3.545950 1.089664 2.747350 36 H 2.173305 4.243530 2.706235 1.091575 3.444016 37 H 2.164022 4.701771 4.015480 1.092057 2.717031 38 H 3.226267 2.421531 2.732427 3.781753 3.762084 39 H 3.769773 3.874665 2.128794 3.657341 4.961790 40 H 5.135173 5.076602 3.422168 5.610730 6.452105 41 H 5.629616 5.706792 3.420859 5.400957 7.035449 42 H 5.100022 2.872167 3.948746 6.410293 5.617550 43 H 4.949695 5.471044 7.202027 5.791727 3.495944 44 H 6.495765 4.466435 5.026142 7.293369 6.997885 45 H 6.352799 6.890020 8.610555 6.900611 4.854691 46 H 4.573727 5.193809 6.211204 4.641299 3.716935 47 H 8.298169 8.735696 10.428530 8.649598 6.869483 48 H 7.048106 7.490971 8.572900 6.996062 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159572 2.421534 0.000000 21 C 3.770548 4.311580 6.817379 4.527920 4.993321 22 C 6.655312 7.304537 1.365201 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809538 1.474491 9.261414 9.175916 25 C 4.891865 4.334081 7.260535 5.559536 5.060137 26 C 9.121518 9.165387 2.508652 10.484643 10.527538 27 C 8.106982 7.588389 2.483274 9.410392 8.960097 28 C 10.315358 10.158979 3.777489 11.672007 11.535153 29 C 9.426490 8.755980 3.761400 10.713396 10.118209 30 C 10.455555 9.979254 4.268880 11.779446 11.353155 31 C 11.805013 11.200677 5.702460 13.114972 12.565616 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129990 4.489636 3.627320 5.458383 5.741182 34 H 2.885646 4.120914 4.780951 4.156784 5.109397 35 H 4.551902 3.852925 4.097888 5.573254 5.002610 36 H 3.361476 3.016065 5.347727 4.144473 3.856218 37 H 4.532273 4.639144 4.297092 5.493849 5.581736 38 H 4.018289 2.897634 4.945044 5.073154 4.216857 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711097 4.810495 7.082718 4.396826 5.373126 43 H 7.574991 8.343801 2.209195 8.910947 9.590540 44 H 5.775761 4.881633 7.971035 6.339227 5.513378 45 H 9.244669 9.555654 2.738130 10.608531 10.890627 46 H 7.344169 6.628519 2.670668 8.604228 7.990010 47 H 11.246491 11.188687 4.651204 12.611128 12.563070 48 H 9.763957 8.836358 4.628264 10.997770 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064789 8.843785 0.000000 24 C 7.802338 2.535992 9.801304 0.000000 25 C 2.091251 7.685070 5.607202 7.944977 0.000000 26 C 8.860809 3.022856 11.099306 1.399540 9.080881 27 C 7.936838 3.768114 9.760561 1.398756 7.720702 28 C 9.888798 4.404176 12.203766 2.419884 9.895987 29 C 9.067256 4.948842 10.994799 2.420110 8.659471 30 C 9.985073 5.207663 12.159770 2.794542 9.706896 31 C 11.210668 6.617582 13.435055 4.228140 10.781504 32 H 4.949341 4.215001 4.827118 5.691298 6.038674 33 H 3.193496 3.840117 6.118094 4.646364 3.874323 34 H 2.645575 4.612649 5.095262 6.041802 4.138875 35 H 6.409983 4.863151 5.732611 4.903162 6.530398 36 H 6.161580 5.777406 4.325816 6.400531 6.584984 37 H 7.010154 4.625231 5.933980 5.362599 7.595335 38 H 3.695427 5.686333 5.117751 5.629180 3.157136 39 H 4.696122 7.296691 3.367186 7.442487 4.277549 40 H 5.036510 8.496848 2.160049 9.970520 6.306270 41 H 5.777098 9.441132 2.140363 9.854991 5.525635 42 H 1.080579 6.939703 5.170024 8.183494 3.150172 43 H 7.619116 1.079313 9.814891 2.940431 8.493796 44 H 3.135821 8.508930 6.193689 8.515239 1.080719 45 H 9.031153 2.725890 11.340422 2.160181 9.479215 46 H 7.315882 4.032308 8.856797 2.142823 6.987129 47 H 10.751081 5.063624 13.193136 3.402070 10.820748 48 H 9.376460 5.889392 11.147965 3.402579 8.736917 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737215 4.932159 6.831412 6.168616 7.020000 34 H 7.075905 6.484031 8.289708 7.789250 8.607722 35 H 6.228318 4.705070 7.171091 5.889989 7.028774 36 H 7.682936 6.378101 8.743791 7.617250 8.718039 37 H 6.505416 5.570976 7.606654 6.820905 7.747037 38 H 6.959868 5.265377 7.809278 6.338718 7.541556 39 H 8.828306 7.042243 9.714184 8.117324 9.400677 40 H 11.134250 10.228525 12.370572 11.558880 12.568294 41 H 11.231736 9.510606 12.167558 10.591834 11.879295 42 H 9.171249 8.481549 10.279469 9.667370 10.508119 43 H 2.911880 4.308461 4.245223 5.306974 5.283364 44 H 9.651432 8.140526 10.355442 8.957810 10.039867 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339485 3.261684 0.000000 34 H 9.971809 2.607925 1.776995 0.000000 35 H 8.275527 3.056799 4.260244 4.741856 0.000000 36 H 10.002443 2.497679 4.720028 4.531785 1.773557 37 H 9.062097 2.474145 4.856486 4.875070 1.772128 38 H 8.709883 4.038314 2.607911 3.470406 3.481982 39 H 10.552864 4.316418 4.532601 4.583820 3.554029 40 H 13.930734 4.477543 6.132898 4.634447 6.440760 41 H 13.029244 5.793656 6.596469 6.109987 5.567809 42 H 11.780058 4.913402 3.572569 2.544424 6.844848 43 H 6.622370 5.148460 4.681877 5.396944 5.917529 44 H 11.017000 6.969712 4.771450 5.191000 7.127659 45 H 4.579729 6.834845 5.941213 7.096647 6.686528 46 H 4.594104 5.578122 4.441517 5.976140 3.856677 47 H 2.673828 8.949027 7.719944 9.129490 8.186914 48 H 2.673286 8.049716 6.655137 8.309848 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816388 0.000000 39 H 3.172100 4.713901 2.411614 0.000000 40 H 4.945639 6.135928 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766487 2.496797 4.293170 42 H 6.431109 7.187114 4.525691 5.368893 4.686318 43 H 6.811409 5.584017 6.681906 8.357013 9.336761 44 H 7.267927 8.342359 3.680391 4.659991 7.120916 45 H 7.986530 6.708157 7.486732 9.330537 11.168738 46 H 5.554963 4.968872 4.350233 6.025478 9.475619 47 H 9.725708 8.515256 8.840236 10.770716 13.271308 48 H 7.866940 7.239278 6.419514 8.091028 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485728 7.604726 0.000000 44 H 5.789355 4.165970 9.320098 0.000000 45 H 11.665531 9.218094 2.251066 10.132407 0.000000 46 H 8.494191 7.927800 4.779869 7.380585 4.288990 47 H 13.217114 11.093182 4.694037 11.288032 2.451716 48 H 10.537391 10.067876 6.327536 8.914860 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712610291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1329 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2831 2489. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000643 -0.000003482 -0.000002505 2 9 0.000000412 -0.000002503 -0.000000672 3 9 -0.000000241 0.000001709 0.000000549 4 8 -0.000000387 0.000001682 0.000000726 5 7 0.000000345 -0.000001191 0.000003620 6 7 0.000000111 -0.000000050 -0.000001609 7 7 -0.000000164 0.000000160 0.000004278 8 7 0.000000088 -0.000000998 0.000006170 9 7 -0.000000553 0.000002582 -0.000000768 10 6 -0.000000099 0.000000363 0.000000229 11 6 0.000000087 -0.000000430 -0.000001620 12 6 0.000000224 -0.000001146 0.000001621 13 6 -0.000000216 0.000000519 0.000000048 14 6 -0.000000082 0.000001102 -0.000003293 15 6 0.000000570 -0.000001470 -0.000001943 16 6 0.000000084 -0.000000887 0.000000288 17 6 -0.000000410 0.000002249 0.000000745 18 6 -0.000000159 -0.000001448 -0.000002234 19 6 0.000000452 -0.000000436 0.000000325 20 6 -0.000000491 0.000002718 0.000000782 21 6 0.000000259 -0.000002178 0.000004442 22 6 0.000000824 -0.000003381 -0.000002180 23 6 -0.000000568 0.000001336 0.000000035 24 6 0.000000312 -0.000000543 -0.000001691 25 6 -0.000000398 0.000000563 0.000006267 26 6 0.000000466 -0.000001659 -0.000002029 27 6 -0.000000271 0.000001291 -0.000001267 28 6 0.000000131 -0.000000878 -0.000001490 29 6 -0.000000554 0.000001986 -0.000000935 30 6 -0.000000260 0.000001083 -0.000001346 31 6 -0.000000026 0.000001847 -0.000001181 32 1 0.000000341 -0.000001415 -0.000002262 33 1 0.000000303 -0.000001689 0.000001636 34 1 0.000000537 -0.000002760 0.000001096 35 1 -0.000000373 0.000002332 -0.000002746 36 1 -0.000000248 0.000001817 -0.000003097 37 1 -0.000000091 0.000000825 -0.000004551 38 1 -0.000000403 0.000001740 0.000002151 39 1 -0.000000623 0.000003357 0.000001011 40 1 0.000000222 -0.000001548 -0.000000283 41 1 -0.000000867 0.000004076 0.000001079 42 1 0.000000511 -0.000003293 0.000004234 43 1 0.000000927 -0.000004334 -0.000002613 44 1 -0.000000399 0.000001444 0.000007006 45 1 0.000000617 -0.000002914 -0.000002654 46 1 -0.000000333 0.000001923 -0.000000756 47 1 0.000000387 -0.000001497 -0.000002191 48 1 -0.000000638 0.000003428 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000090 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= -1.05D-11 DEPred=-1.35D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.59505484D-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: 0.30661 0.69339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 -0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 -0.00000 0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.608858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737086 2.564731 2 9 0 -3.544774 -1.107359 1.738461 3 9 0 -7.011347 -1.099615 -1.401408 4 8 0 -0.866043 0.263481 -1.274694 5 7 0 -2.120253 2.042328 0.700329 6 7 0 1.542523 -1.025600 0.240069 7 7 0 -1.828644 2.733625 -0.426330 8 7 0 -3.467584 3.764077 0.718041 9 7 0 8.636026 0.981174 -1.648111 10 6 0 -1.556166 -0.220562 -0.145402 11 6 0 -0.890705 -1.571312 0.260464 12 6 0 -1.423954 0.804101 1.004485 13 6 0 -3.034904 -0.459610 -0.480260 14 6 0 -0.808305 -2.532563 -0.929251 15 6 0 0.475831 -1.395620 0.874106 16 6 0 -3.959172 -0.888788 0.467920 17 6 0 -3.520969 -0.258240 -1.770968 18 6 0 2.648810 -0.981808 1.064797 19 6 0 -5.295037 -1.111712 0.193893 20 6 0 -4.854975 -0.468475 -2.098796 21 6 0 -3.099368 2.671304 1.364260 22 6 0 2.405622 -1.334682 2.360989 23 6 0 -5.718578 -0.891574 -1.105068 24 6 0 3.945436 -0.568352 0.497399 25 6 0 -2.664423 3.753305 -0.371662 26 6 0 5.125016 -0.624057 1.248531 27 6 0 4.006331 -0.107673 -0.821913 28 6 0 6.332194 -0.226177 0.702675 29 6 0 5.208915 0.291837 -1.378934 30 6 0 6.379044 0.234997 -0.616894 31 6 0 7.627754 0.647653 -1.187543 32 1 0 -1.534390 -2.011849 1.025330 33 1 0 -0.367350 1.031235 1.152860 34 1 0 -1.840862 0.414379 1.931295 35 1 0 -0.152133 -2.126620 -1.698677 36 1 0 -1.796704 -2.698738 -1.361673 37 1 0 -0.410331 -3.496118 -0.604033 38 1 0 -1.061901 1.216691 -1.354009 39 1 0 -2.822827 0.065045 -2.532460 40 1 0 -5.975419 -1.444155 0.967248 41 1 0 -5.224033 -0.310133 -3.104694 42 1 0 -3.501626 2.306752 2.298573 43 1 0 3.091893 -1.375290 3.193034 44 1 0 -2.689569 4.510784 -1.142082 45 1 0 5.107731 -0.987289 2.269387 46 1 0 3.094597 -0.066074 -1.404043 47 1 0 7.240170 -0.273769 1.292400 48 1 0 5.246043 0.648950 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098859 3.609363 6.181577 2.939057 0.000000 6 N 2.557018 5.304003 8.710259 3.123688 4.799994 7 N 5.965160 4.731234 6.519579 2.783511 1.353620 8 N 7.173642 4.977761 6.380111 4.795121 2.186329 9 N 9.344852 12.814161 15.787046 9.536448 11.060685 10 C 3.868217 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359762 2.392443 3.842351 12 C 3.690272 2.947928 6.374278 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913772 14 C 3.907561 4.078745 6.383886 2.817894 5.030543 15 C 1.746420 4.122556 7.830926 3.028297 4.311535 16 C 5.224232 1.354168 3.585332 3.732543 3.468008 17 C 6.263108 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231378 9.970691 4.402063 5.658816 19 C 6.523383 2.334337 2.343256 4.864555 4.503743 20 C 7.400925 4.104795 2.352578 4.138416 4.649509 21 C 5.974339 3.823179 6.096910 4.213007 1.339807 22 C 1.715954 5.987189 10.143480 5.145494 5.886046 23 C 7.484979 3.585755 1.342516 4.990994 4.981483 24 C 3.981276 7.611439 11.132780 5.194476 6.606770 25 C 7.101066 5.371563 6.595980 4.028463 2.091107 26 C 4.702330 8.697061 12.431397 6.561034 7.739771 27 C 4.972724 8.035800 11.077409 4.907422 6.668940 28 C 6.075434 9.970147 13.536622 7.480934 8.751570 29 C 6.288948 9.396966 12.299245 6.075918 7.816921 30 C 6.760022 10.287457 13.479585 7.274942 8.788604 31 C 8.189623 11.681907 14.744557 8.502927 10.026606 32 H 2.768342 2.316960 6.059562 3.303623 4.109162 33 H 3.302343 3.874601 7.430174 2.594447 2.073587 34 H 3.426755 2.292638 6.335061 3.354312 2.059989 35 H 4.375185 4.935871 6.942040 2.530220 5.197004 36 H 4.777778 3.898599 5.454473 3.106194 5.180178 37 H 3.805476 4.584559 7.067704 3.846043 5.941345 38 H 5.231093 4.596655 6.384624 0.976351 2.453994 39 H 6.480291 4.487371 4.492150 2.334600 3.854112 40 H 6.918752 2.572204 2.608139 5.835071 5.204720 41 H 8.358692 5.187642 2.592095 4.761303 5.444788 42 H 5.873657 3.460020 6.132808 4.887688 2.128966 43 H 2.451548 6.799479 11.102268 6.189622 6.712686 44 H 8.037850 6.371219 7.086719 4.624113 3.132391 45 H 4.431611 8.669611 12.663309 7.057685 7.992764 46 H 4.903115 7.418952 10.158656 3.976431 6.005697 47 H 6.773650 10.826305 14.527366 8.519935 9.660868 48 H 7.111389 9.874367 12.421814 6.227044 8.113306 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947707 2.248898 0.000000 9 N 7.609872 10.680503 12.642808 0.000000 10 C 3.224678 2.979997 4.502932 10.372227 0.000000 11 C 2.493755 4.459136 5.942732 10.045718 1.559517 12 C 3.568210 2.435994 3.608314 10.405326 1.545851 13 C 4.668196 3.413901 4.411652 11.817375 1.534908 14 C 3.027315 5.387648 7.030862 10.102400 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559135 16 C 5.508110 4.296593 4.685443 12.907880 2.568488 17 C 5.502006 3.690972 4.730440 12.220629 2.550360 18 C 1.380567 6.006288 7.749448 6.860023 4.441386 19 C 6.838258 5.214132 5.233320 14.207310 3.858552 20 C 6.834373 4.712671 5.270097 13.576145 3.841790 21 C 6.039706 2.196551 1.321868 12.233168 3.608800 22 C 2.310578 6.499944 7.949287 7.762346 4.818612 23 C 7.385861 5.360442 5.483228 14.486432 4.323990 24 C 2.459530 6.715379 8.589033 5.385711 5.549935 25 C 6.396135 1.319570 1.353749 11.705306 4.131712 26 C 3.743326 7.901428 9.662811 4.826437 6.836962 27 C 2.835621 6.502030 8.556945 4.827242 5.604622 28 C 4.877913 8.754105 10.581022 3.505928 7.933820 29 C 4.218915 7.509794 9.577859 3.506099 6.895685 30 C 5.071038 8.581701 10.544787 2.591169 7.962248 31 C 6.470540 9.713608 11.681176 1.157571 9.283547 32 H 3.325163 4.971260 6.098606 10.933564 2.140047 33 H 2.951503 2.743601 4.155592 9.429142 2.160037 34 H 4.047355 3.307180 3.916463 11.085964 2.190176 35 H 2.800507 5.296370 7.178653 9.321624 2.831437 36 H 4.063915 5.512391 6.991784 11.066420 2.771017 37 H 3.260308 6.391626 7.987811 10.147553 3.500365 38 H 3.788401 1.936381 4.070611 9.705244 1.941836 39 H 5.285139 3.541963 4.966317 11.529383 2.717360 40 H 7.564617 6.049103 5.785933 15.040500 4.718577 41 H 7.581926 5.288361 5.856416 13.996083 4.713669 42 H 6.386348 3.225862 2.150125 12.831838 4.018102 43 H 3.353033 7.361702 8.692837 7.728326 5.838065 44 H 7.104400 2.100426 2.150102 11.873640 4.966247 45 H 4.102476 8.320180 9.925633 5.627655 7.129278 46 H 2.456161 5.747393 7.888949 5.644797 4.820543 47 H 5.842588 9.707823 11.458189 3.488538 8.913228 48 H 4.847530 7.635360 9.765420 3.488565 7.219175 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818645 4.482311 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447529 5.913079 4.281671 2.220235 19 C 4.428748 4.394620 2.447022 4.838495 5.817749 20 C 4.743184 4.798095 2.435651 4.690825 6.173754 21 C 4.908803 2.534344 3.634423 6.131019 5.437110 22 C 3.915861 4.591312 6.199821 4.752886 2.436930 23 C 5.063110 5.076350 2.789100 5.180206 6.522414 24 C 4.944727 5.565169 7.049311 5.337743 3.586703 25 C 5.647761 3.482865 4.230568 6.577858 6.158292 26 C 6.169479 6.707324 8.342665 6.602229 4.727624 27 C 5.224437 5.801298 7.058299 5.391876 4.123072 28 C 7.360381 7.830095 9.444383 7.679149 5.974444 29 C 6.585158 7.066685 8.326635 6.662311 5.506886 30 C 7.541999 7.989963 9.440528 7.708108 6.303167 31 C 8.921024 9.314659 10.743303 9.019289 7.718508 32 H 1.092440 2.818192 2.632070 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829345 4.234781 3.124230 35 H 2.166123 4.184942 3.545960 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732428 3.781751 3.762086 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135176 5.076601 3.422168 5.610741 6.452104 41 H 5.629617 5.706792 3.420859 5.400963 7.035451 42 H 5.100017 2.872167 3.948734 6.410288 5.617546 43 H 4.949695 5.471048 7.202028 5.791723 3.495944 44 H 6.495763 4.466434 5.026140 7.293367 6.997884 45 H 6.352802 6.889990 8.610547 6.900626 4.854693 46 H 4.573724 5.193795 6.211202 4.641296 3.716933 47 H 8.298171 8.735659 10.428520 8.649615 6.869484 48 H 7.048104 7.490947 8.572894 6.996066 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635537 6.828711 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770536 4.311570 6.817365 4.527905 4.993307 22 C 6.655309 7.304539 1.365202 8.002885 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911155 7.809537 1.474491 9.261409 9.175916 25 C 4.891861 4.334078 7.260521 5.559530 5.060132 26 C 9.121508 9.165384 2.508653 10.484635 10.527537 27 C 8.106976 7.588388 2.483274 9.410388 8.960098 28 C 10.315347 10.158975 3.777490 11.671998 11.535151 29 C 9.426482 8.755978 3.761400 10.713391 10.118209 30 C 10.455545 9.979250 4.268880 11.779438 11.353153 31 C 11.805002 11.200672 5.702461 13.114963 12.565614 32 H 2.729751 3.852393 4.308330 3.955250 4.813363 33 H 4.129990 4.489636 3.627303 5.458382 5.741182 34 H 2.885645 4.120914 4.780933 4.156783 5.109397 35 H 4.551914 3.852937 4.097886 5.573268 5.002626 36 H 3.361488 3.016064 5.347729 4.144487 3.856222 37 H 4.532276 4.639145 4.297103 5.493854 5.581738 38 H 4.018290 2.897636 4.945039 5.073155 4.216859 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711080 4.810481 7.082704 4.396805 5.373108 43 H 7.574988 8.343804 2.209195 8.910944 9.590542 44 H 5.775758 4.881631 7.971022 6.339224 5.513375 45 H 9.244659 9.555651 2.738131 10.608522 10.890625 46 H 7.344165 6.628520 2.670667 8.604226 7.990012 47 H 11.246479 11.188682 4.651205 12.611118 12.563067 48 H 9.763950 8.836356 4.628265 10.997765 10.167148 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064774 8.843784 0.000000 24 C 7.802313 2.535992 9.801303 0.000000 25 C 2.091251 7.685074 5.607196 7.944950 0.000000 26 C 8.860773 3.022856 11.099303 1.399540 9.080842 27 C 7.936815 3.768115 9.760560 1.398756 7.720676 28 C 9.888754 4.404175 12.203761 2.419884 9.895939 29 C 9.067224 4.948843 10.994797 2.420110 8.659435 30 C 9.985032 5.207664 12.159766 2.794542 9.706850 31 C 11.210621 6.617583 13.435051 4.228140 10.781450 32 H 4.949339 4.215001 4.827116 5.691299 6.038673 33 H 3.193499 3.840119 6.118093 4.646335 3.874323 34 H 2.645576 4.612644 5.095262 6.041777 4.138875 35 H 6.409981 4.863144 5.732627 4.903164 6.530398 36 H 6.161574 5.777405 4.325827 6.400536 6.584977 37 H 7.010149 4.625230 5.933984 5.362618 7.595332 38 H 3.695424 5.686338 5.117752 5.629167 3.157134 39 H 4.696113 7.296695 3.367186 7.442487 4.277546 40 H 5.036495 8.496843 2.160048 9.970514 6.306264 41 H 5.777085 9.441135 2.140363 9.854994 5.525630 42 H 1.080579 6.939706 5.170003 8.183470 3.150172 43 H 7.619124 1.079313 9.814890 2.940431 8.493805 44 H 3.135821 8.508934 6.193685 8.515211 1.080719 45 H 9.031115 2.725888 11.340418 2.160181 9.479175 46 H 7.315869 4.032309 8.856798 2.142823 6.987115 47 H 10.751031 5.063623 13.193130 3.402070 10.820693 48 H 9.376430 5.889394 11.147964 3.402579 8.736883 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520613 8.388542 33 H 5.737180 4.932132 6.831372 6.168583 7.019961 34 H 7.075873 6.484008 8.289673 7.789223 8.607689 35 H 6.228325 4.705070 7.171100 5.889992 7.028781 36 H 7.682947 6.378102 8.743803 7.617253 8.718047 37 H 6.505444 5.570991 7.606685 6.820924 7.747064 38 H 6.959851 5.265363 7.809255 6.338700 7.541534 39 H 8.828304 7.042244 9.714181 8.117323 9.400675 40 H 11.134242 10.228520 12.370562 11.558874 12.568286 41 H 11.231737 9.510610 12.167559 10.591837 11.879297 42 H 9.171215 8.481527 10.279428 9.667340 10.508080 43 H 2.911878 4.308463 4.245221 5.306975 5.283364 44 H 9.651392 8.140500 10.355392 8.957771 10.039817 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261687 0.000000 34 H 9.971773 2.607927 1.776995 0.000000 35 H 8.275536 3.056800 4.260238 4.741855 0.000000 36 H 10.002453 2.497682 4.720024 4.531787 1.773557 37 H 9.062127 2.474144 4.856485 4.875069 1.772128 38 H 8.709858 4.038313 2.607909 3.470405 3.481983 39 H 10.552861 4.316414 4.532600 4.583819 3.554039 40 H 13.930725 4.477543 6.132898 4.634446 6.440775 41 H 13.029246 5.793652 6.596468 6.109987 5.567825 42 H 11.780014 4.913398 3.572574 2.544426 6.844845 43 H 6.622371 5.148460 4.681884 5.396941 5.917520 44 H 11.016942 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834850 5.941178 7.096614 6.686537 46 H 4.594104 5.578119 4.441499 5.976125 3.856671 47 H 2.673828 8.949031 7.719901 9.129452 8.186925 48 H 2.673286 8.049715 6.655107 8.309823 6.110498 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816387 0.000000 39 H 3.172092 4.713900 2.411616 0.000000 40 H 4.945656 6.135934 6.050702 4.946158 0.000000 41 H 4.526604 6.290909 4.766490 2.496798 4.293169 42 H 6.431104 7.187108 4.525687 5.368882 4.686297 43 H 6.811407 5.584013 6.681914 8.357018 9.336756 44 H 7.267919 8.342357 3.680389 4.659990 7.120912 45 H 7.986544 6.708187 7.486715 9.330535 11.168729 46 H 5.554956 4.968877 4.350226 6.025480 9.475617 47 H 9.725723 8.515290 8.840212 10.770713 13.271297 48 H 7.866939 7.239294 6.419496 8.091028 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245804 0.000000 43 H 10.485731 7.604734 0.000000 44 H 5.789352 4.165970 9.320108 0.000000 45 H 11.665532 9.218058 2.251060 10.132366 0.000000 46 H 8.494196 7.927788 4.779871 7.380571 4.288990 47 H 13.217114 11.093136 4.694035 11.287975 2.451716 48 H 10.537395 10.067848 6.327538 8.914824 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722119166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3208 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1627 724. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000757 -0.000003467 -0.000002461 2 9 0.000000489 -0.000002549 -0.000000440 3 9 -0.000000333 0.000001636 0.000000448 4 8 -0.000000318 0.000001693 0.000000719 5 7 0.000000161 -0.000001109 0.000003525 6 7 0.000000089 -0.000000513 -0.000001782 7 7 -0.000000186 0.000000569 0.000004291 8 7 0.000000141 -0.000001176 0.000006214 9 7 -0.000000380 0.000002454 -0.000000891 10 6 -0.000000046 0.000000133 0.000000225 11 6 0.000000148 -0.000000474 -0.000001811 12 6 0.000000270 -0.000001518 0.000001604 13 6 -0.000000111 0.000000549 0.000000354 14 6 -0.000000170 0.000001234 -0.000003136 15 6 0.000000215 -0.000001137 -0.000001921 16 6 0.000000164 -0.000000786 -0.000000087 17 6 -0.000000498 0.000002330 0.000000678 18 6 0.000000392 -0.000001391 -0.000001836 19 6 0.000000080 -0.000000504 -0.000000041 20 6 -0.000000525 0.000002709 0.000000768 21 6 0.000000167 -0.000001885 0.000004622 22 6 0.000000638 -0.000003141 -0.000002358 23 6 -0.000000232 0.000001298 0.000000484 24 6 0.000000149 -0.000000572 -0.000001705 25 6 -0.000000270 0.000000399 0.000006058 26 6 0.000000374 -0.000001590 -0.000002107 27 6 -0.000000191 0.000001283 -0.000001099 28 6 0.000000227 -0.000000812 -0.000002012 29 6 -0.000000292 0.000002061 -0.000000817 30 6 -0.000000108 0.000001010 -0.000001274 31 6 -0.000000568 0.000001839 -0.000000907 32 1 0.000000347 -0.000001491 -0.000002250 33 1 0.000000284 -0.000001614 0.000001643 34 1 0.000000499 -0.000002748 0.000001194 35 1 -0.000000387 0.000002309 -0.000002775 36 1 -0.000000279 0.000001778 -0.000003118 37 1 -0.000000037 0.000000794 -0.000004590 38 1 -0.000000422 0.000001807 0.000002085 39 1 -0.000000679 0.000003401 0.000000965 40 1 0.000000320 -0.000001579 -0.000000280 41 1 -0.000000813 0.000004083 0.000001090 42 1 0.000000561 -0.000003318 0.000004231 43 1 0.000000888 -0.000004302 -0.000002602 44 1 -0.000000440 0.000001438 0.000007065 45 1 0.000000643 -0.000003022 -0.000002610 46 1 -0.000000393 0.000002062 -0.000000785 47 1 0.000000349 -0.000001639 -0.000002208 48 1 -0.000000673 0.000003466 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007065 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000080 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 5.91D-12 DEPred=-3.61D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.80432488D-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: 0.47765 0.52235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 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 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.361607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737062 2.564738 2 9 0 -3.544779 -1.107364 1.738457 3 9 0 -7.011339 -1.099631 -1.401426 4 8 0 -0.866041 0.263491 -1.274686 5 7 0 -2.120265 2.042331 0.700335 6 7 0 1.542525 -1.025596 0.240071 7 7 0 -1.828656 2.733629 -0.426322 8 7 0 -3.467600 3.764077 0.718048 9 7 0 8.636034 0.981144 -1.648125 10 6 0 -1.556167 -0.220556 -0.145397 11 6 0 -0.890703 -1.571305 0.260469 12 6 0 -1.423962 0.804106 1.004492 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808301 -2.532556 -0.929245 15 6 0 0.475832 -1.395609 0.874111 16 6 0 -3.959173 -0.888793 0.467915 17 6 0 -3.520965 -0.258239 -1.770971 18 6 0 2.648813 -0.981799 1.064799 19 6 0 -5.295036 -1.111723 0.193882 20 6 0 -4.854968 -0.468479 -2.098804 21 6 0 -3.099383 2.671303 1.364266 22 6 0 2.405624 -1.334662 2.360994 23 6 0 -5.718572 -0.891584 -1.105080 24 6 0 3.945439 -0.568351 0.497398 25 6 0 -2.664438 3.753308 -0.371655 26 6 0 5.125022 -0.624068 1.248525 27 6 0 4.006333 -0.107667 -0.821913 28 6 0 6.332201 -0.226196 0.702666 29 6 0 5.208918 0.291836 -1.378937 30 6 0 6.379049 0.234983 -0.616901 31 6 0 7.627761 0.647630 -1.187554 32 1 0 -1.534386 -2.011843 1.025336 33 1 0 -0.367360 1.031243 1.152871 34 1 0 -1.840873 0.414381 1.931300 35 1 0 -0.152132 -2.126611 -1.698673 36 1 0 -1.796700 -2.698735 -1.361666 37 1 0 -0.410323 -3.496109 -0.604027 38 1 0 -1.061905 1.216700 -1.354001 39 1 0 -2.822820 0.065051 -2.532459 40 1 0 -5.975419 -1.444171 0.967234 41 1 0 -5.224022 -0.310137 -3.104703 42 1 0 -3.501640 2.306750 2.298578 43 1 0 3.091894 -1.375264 3.193039 44 1 0 -2.689585 4.510787 -1.142074 45 1 0 5.107738 -0.987305 2.269380 46 1 0 3.094597 -0.066059 -1.404039 47 1 0 7.240179 -0.273798 1.292387 48 1 0 5.246046 0.648952 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098851 3.609365 6.181580 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123688 4.800005 7 N 5.965152 4.731234 6.519580 2.783511 1.353620 8 N 7.173634 4.977763 6.380119 4.795122 2.186329 9 N 9.344852 12.814172 15.787045 9.536452 11.060712 10 C 3.868213 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690265 2.947929 6.374279 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913773 14 C 3.907564 4.078740 6.383879 2.817896 5.030543 15 C 1.746420 4.122559 7.830926 3.028294 4.311537 16 C 5.224234 1.354168 3.585332 3.732543 3.468009 17 C 6.263107 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231385 9.970691 4.402060 5.658825 19 C 6.523387 2.334337 2.343256 4.864555 4.503745 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974332 3.823182 6.096917 4.213008 1.339807 22 C 1.715954 5.987195 10.143482 5.145488 5.886046 23 C 7.484981 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611447 11.132780 5.194476 6.606785 25 C 7.101057 5.371564 6.595983 4.028464 2.091107 26 C 4.702330 8.697071 12.431398 6.561036 7.739792 27 C 4.972724 8.035806 11.077406 4.907422 6.668953 28 C 6.075434 9.970158 13.536623 7.480936 8.751594 29 C 6.288948 9.396974 12.299243 6.075920 7.816939 30 C 6.760021 10.287467 13.479584 7.274946 8.788627 31 C 8.189623 11.681917 14.744556 8.502931 10.026631 32 H 2.768343 2.316960 6.059564 3.303623 4.109161 33 H 3.302332 3.874602 7.430175 2.594447 2.073587 34 H 3.426751 2.292639 6.335062 3.354312 2.059989 35 H 4.375189 4.935867 6.942029 2.530221 5.197005 36 H 4.777781 3.898590 5.454464 3.106199 5.180179 37 H 3.805482 4.584556 7.067699 3.846044 5.941345 38 H 5.231086 4.596655 6.384623 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854112 40 H 6.918756 2.572204 2.608139 5.835071 5.204723 41 H 8.358692 5.187642 2.592095 4.761304 5.444789 42 H 5.873652 3.460025 6.132817 4.887689 2.128966 43 H 2.451548 6.799486 11.102270 6.189615 6.712684 44 H 8.037841 6.371220 7.086722 4.624114 3.132391 45 H 4.431611 8.669621 12.663311 7.057685 7.992785 46 H 4.903115 7.418956 10.158653 3.976429 6.005704 47 H 6.773650 10.826317 14.527367 8.519938 9.660895 48 H 7.111389 9.874373 12.421810 6.227047 8.113322 6 7 8 9 10 6 N 0.000000 7 N 5.093203 0.000000 8 N 6.947718 2.248898 0.000000 9 N 7.609872 10.680531 12.642842 0.000000 10 C 3.224681 2.979996 4.502933 10.372234 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568220 2.435994 3.608314 10.405347 1.545851 13 C 4.668198 3.413900 4.411654 11.817380 1.534907 14 C 3.027311 5.387649 7.030863 10.102392 2.553246 15 C 1.294893 4.904325 6.495951 8.865637 2.559135 16 C 5.508113 4.296593 4.685447 12.907886 2.568488 17 C 5.502005 3.690971 4.730443 12.220629 2.550360 18 C 1.380567 6.006295 7.749457 6.860023 4.441388 19 C 6.838259 5.214132 5.233326 14.207315 3.858552 20 C 6.834372 4.712670 5.270102 13.576143 3.841790 21 C 6.039717 2.196551 1.321868 12.233198 3.608801 22 C 2.310579 6.499942 7.949287 7.762345 4.818611 23 C 7.385860 5.360442 5.483234 14.486433 4.323990 24 C 2.459530 6.715393 8.589049 5.385711 5.549939 25 C 6.396145 1.319570 1.353749 11.705338 4.131713 26 C 3.743325 7.901448 9.662835 4.826437 6.836968 27 C 2.835622 6.502042 8.556959 4.827242 5.604626 28 C 4.877913 8.754129 10.581050 3.505928 7.933827 29 C 4.218916 7.509812 9.577879 3.506099 6.895691 30 C 5.071038 8.581724 10.544814 2.591169 7.962255 31 C 6.470541 9.713634 11.681207 1.157571 9.283554 32 H 3.325163 4.971259 6.098606 10.933564 2.140047 33 H 2.951516 2.743602 4.155591 9.429167 2.160037 34 H 4.047366 3.307180 3.916463 11.085986 2.190176 35 H 2.800504 5.296371 7.178654 9.321617 2.831436 36 H 4.063912 5.512393 6.991785 11.066414 2.771018 37 H 3.260300 6.391627 7.987812 10.147537 3.500365 38 H 3.788405 1.936381 4.070612 9.705257 1.941835 39 H 5.285137 3.541961 4.966319 11.529381 2.717360 40 H 7.564618 6.049104 5.785939 15.040506 4.718577 41 H 7.581923 5.288360 5.856421 13.996078 4.713669 42 H 6.386359 3.225862 2.150125 12.831868 4.018103 43 H 3.353033 7.361698 8.692835 7.728325 5.838064 44 H 7.104408 2.100426 2.150102 11.873674 4.966247 45 H 4.102475 8.320199 9.925658 5.627656 7.129283 46 H 2.456163 5.747399 7.888955 5.644797 4.820546 47 H 5.842588 9.707850 11.458221 3.488538 8.913236 48 H 4.847531 7.635377 9.765438 3.488565 7.219181 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447538 5.913081 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838488 5.817750 20 C 4.743184 4.798095 2.435651 4.690820 6.173753 21 C 4.908804 2.534343 3.634426 6.131019 5.437112 22 C 3.915862 4.591313 6.199821 4.752887 2.436930 23 C 5.063109 5.076351 2.789100 5.180200 6.522414 24 C 4.944727 5.565182 7.049314 5.337739 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169478 6.707341 8.342669 6.602221 4.727623 27 C 5.224438 5.801310 7.058301 5.391874 4.123073 28 C 7.360380 7.830115 9.444387 7.679140 5.974444 29 C 6.585159 7.066701 8.326637 6.662307 5.506886 30 C 7.541999 7.989982 9.440532 7.708102 6.303167 31 C 8.921024 9.314679 10.743308 9.019282 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124234 35 H 2.166123 4.184944 3.545955 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762084 39 H 3.769772 3.874665 2.128794 3.657341 4.961789 40 H 5.135175 5.076602 3.422168 5.610733 6.452106 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100019 2.872167 3.948738 6.410289 5.617549 43 H 4.949695 5.471047 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997885 45 H 6.352800 6.890007 8.610551 6.900617 4.854692 46 H 4.573726 5.193803 6.211202 4.641298 3.716934 47 H 8.298170 8.735680 10.428525 8.649605 6.869483 48 H 7.048105 7.490961 8.572896 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828710 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770540 4.311573 6.817374 4.527911 4.993312 22 C 6.655312 7.304537 1.365202 8.002889 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911160 7.809536 1.474491 9.261412 9.175914 25 C 4.891863 4.334078 7.260528 5.559532 5.060133 26 C 9.121514 9.165384 2.508653 10.484640 10.527536 27 C 8.106979 7.588386 2.483274 9.410390 8.960095 28 C 10.315354 10.158975 3.777489 11.672003 11.535150 29 C 9.426486 8.755977 3.761400 10.713393 10.118206 30 C 10.455551 9.979250 4.268880 11.779442 11.353151 31 C 11.805008 11.200672 5.702461 13.114967 12.565612 32 H 2.729752 3.852396 4.308329 3.955252 4.813365 33 H 4.129990 4.489636 3.627312 5.458383 5.741182 34 H 2.885646 4.120914 4.780944 4.156784 5.109398 35 H 4.551907 3.852931 4.097885 5.573260 5.002617 36 H 3.361480 3.016064 5.347727 4.144477 3.856218 37 H 4.532273 4.639144 4.297098 5.493849 5.581736 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711086 4.810486 7.082714 4.396814 5.373115 43 H 7.574992 8.343803 2.209195 8.910948 9.590541 44 H 5.775759 4.881631 7.971028 6.339225 5.513376 45 H 9.244666 9.555651 2.738130 10.608528 10.890625 46 H 7.344166 6.628516 2.670667 8.604226 7.990008 47 H 11.246487 11.188683 4.651205 12.611124 12.563067 48 H 9.763953 8.836354 4.628265 10.997766 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064780 8.843786 0.000000 24 C 7.802329 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607198 7.944965 0.000000 26 C 8.860796 3.022856 11.099304 1.399540 9.080864 27 C 7.936829 3.768114 9.760558 1.398756 7.720690 28 C 9.888781 4.404175 12.203763 2.419884 9.895965 29 C 9.067243 4.948842 10.994796 2.420110 8.659454 30 C 9.985057 5.207663 12.159767 2.794542 9.706875 31 C 11.210649 6.617582 13.435051 4.228140 10.781479 32 H 4.949338 4.215001 4.827118 5.691298 6.038672 33 H 3.193499 3.840118 6.118094 4.646352 3.874323 34 H 2.645576 4.612648 5.095263 6.041792 4.138875 35 H 6.409981 4.863146 5.732618 4.903161 6.530398 36 H 6.161575 5.777406 4.325819 6.400533 6.584979 37 H 7.010150 4.625231 5.933980 5.362609 7.595333 38 H 3.695424 5.686334 5.117751 5.629172 3.157134 39 H 4.696115 7.296691 3.367186 7.442484 4.277546 40 H 5.036501 8.496848 2.160049 9.970518 6.306267 41 H 5.777089 9.441133 2.140363 9.854990 5.525632 42 H 1.080579 6.939708 5.170012 8.183486 3.150172 43 H 7.619123 1.079313 9.814892 2.940431 8.493801 44 H 3.135821 8.508932 6.193687 8.515225 1.080719 45 H 9.031139 2.725889 11.340420 2.160181 9.479198 46 H 7.315876 4.032309 8.856795 2.142823 6.987121 47 H 10.751062 5.063623 13.193133 3.402070 10.820723 48 H 9.376448 5.889393 11.147962 3.402579 8.736900 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737200 4.932148 6.831395 6.168602 7.019983 34 H 7.075892 6.484022 8.289694 7.789239 8.607708 35 H 6.228319 4.705069 7.171093 5.889989 7.028775 36 H 7.682941 6.378101 8.743795 7.617250 8.718042 37 H 6.505429 5.570985 7.606669 6.820915 7.747050 38 H 6.959859 5.265368 7.809266 6.338708 7.541544 39 H 8.828302 7.042240 9.714179 8.117319 9.400673 40 H 11.134248 10.228522 12.370569 11.558877 12.568291 41 H 11.231735 9.510604 12.167556 10.591831 11.879292 42 H 9.171238 8.481541 10.279455 9.667359 10.508105 43 H 2.911879 4.308462 4.245221 5.306974 5.283364 44 H 9.651414 8.140512 10.355419 8.957790 10.039843 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339467 3.261685 0.000000 34 H 9.971795 2.607925 1.776995 0.000000 35 H 8.275529 3.056800 4.260242 4.741855 0.000000 36 H 10.002447 2.497681 4.720026 4.531785 1.773557 37 H 9.062112 2.474144 4.856486 4.875069 1.772128 38 H 8.709870 4.038313 2.607910 3.470405 3.481984 39 H 10.552858 4.316417 4.532600 4.583819 3.554034 40 H 13.930730 4.477544 6.132899 4.634448 6.440766 41 H 13.029241 5.793655 6.596469 6.109988 5.567816 42 H 11.780041 4.913398 3.572573 2.544425 6.844846 43 H 6.622370 5.148460 4.681881 5.396945 5.917523 44 H 11.016973 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834847 5.941197 7.096634 6.686530 46 H 4.594104 5.578120 4.441509 5.976134 3.856673 47 H 2.673828 8.949029 7.719926 9.129475 8.186917 48 H 2.673286 8.049716 6.655124 8.309838 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172096 4.713900 2.411614 0.000000 40 H 4.945645 6.135928 6.050702 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496798 4.293170 42 H 6.431104 7.187109 4.525688 5.368885 4.686306 43 H 6.811408 5.584015 6.681909 8.357014 9.336762 44 H 7.267922 8.342358 3.680390 4.659989 7.120914 45 H 7.986535 6.708171 7.486723 9.330534 11.168736 46 H 5.554959 4.968876 4.350228 6.025475 9.475617 47 H 9.725714 8.515272 8.840224 10.770711 13.271305 48 H 7.866939 7.239287 6.419504 8.091024 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245810 0.000000 43 H 10.485730 7.604735 0.000000 44 H 5.789352 4.165970 9.320103 0.000000 45 H 11.665530 9.218082 2.251063 10.132388 0.000000 46 H 8.494190 7.927795 4.779870 7.380576 4.288990 47 H 13.217112 11.093166 4.694036 11.288006 2.451716 48 H 10.537388 10.067865 6.327537 8.914841 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717440970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2313 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000753 -0.000003581 -0.000002499 2 9 0.000000519 -0.000002546 -0.000000407 3 9 -0.000000331 0.000001693 0.000000494 4 8 -0.000000382 0.000001669 0.000000704 5 7 0.000000032 -0.000001034 0.000003557 6 7 0.000000201 -0.000000218 -0.000001716 7 7 -0.000000173 0.000000538 0.000004264 8 7 0.000000102 -0.000001168 0.000006276 9 7 -0.000000486 0.000002547 -0.000000815 10 6 -0.000000005 0.000000088 0.000000233 11 6 0.000000087 -0.000000380 -0.000001805 12 6 0.000000266 -0.000001507 0.000001598 13 6 -0.000000073 0.000000544 0.000000280 14 6 -0.000000165 0.000001221 -0.000003157 15 6 0.000000170 -0.000001249 -0.000001866 16 6 0.000000090 -0.000000800 -0.000000106 17 6 -0.000000452 0.000002276 0.000000719 18 6 0.000000360 -0.000001420 -0.000001935 19 6 0.000000076 -0.000000446 -0.000000017 20 6 -0.000000561 0.000002694 0.000000793 21 6 0.000000277 -0.000001990 0.000004686 22 6 0.000000676 -0.000003211 -0.000002383 23 6 -0.000000232 0.000001320 0.000000441 24 6 0.000000148 -0.000000599 -0.000001733 25 6 -0.000000209 0.000000381 0.000005981 26 6 0.000000310 -0.000001562 -0.000002119 27 6 -0.000000208 0.000001166 -0.000001046 28 6 0.000000199 -0.000000770 -0.000001838 29 6 -0.000000390 0.000002024 -0.000000892 30 6 -0.000000212 0.000001032 -0.000001245 31 6 -0.000000268 0.000001842 -0.000001060 32 1 0.000000350 -0.000001494 -0.000002246 33 1 0.000000282 -0.000001616 0.000001647 34 1 0.000000511 -0.000002751 0.000001182 35 1 -0.000000380 0.000002304 -0.000002766 36 1 -0.000000266 0.000001789 -0.000003117 37 1 -0.000000046 0.000000784 -0.000004581 38 1 -0.000000388 0.000001823 0.000002085 39 1 -0.000000669 0.000003351 0.000000959 40 1 0.000000306 -0.000001537 -0.000000284 41 1 -0.000000817 0.000004079 0.000001086 42 1 0.000000559 -0.000003298 0.000004202 43 1 0.000000892 -0.000004333 -0.000002610 44 1 -0.000000441 0.000001453 0.000007042 45 1 0.000000641 -0.000002975 -0.000002598 46 1 -0.000000366 0.000001980 -0.000000809 47 1 0.000000359 -0.000001544 -0.000002186 48 1 -0.000000646 0.000003432 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007042 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000047 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.05D-11 DEPred=-2.36D-11 R=-8.67D-01 Trust test=-8.67D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.36714522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67833 0.32167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 -0.00000 -0.00000 -0.00000 2.64098 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0.00161 D80 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 -0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D87 3.13863 -0.00000 -0.00000 0.00000 -0.00000 3.13862 D88 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D89 -3.03541 -0.00000 -0.00000 -0.00000 -0.00001 -3.03541 D90 0.10679 -0.00000 -0.00000 -0.00000 -0.00001 0.10678 D91 0.11099 -0.00000 -0.00000 -0.00000 -0.00001 0.11099 D92 -3.03000 -0.00000 -0.00000 -0.00000 -0.00000 -3.03001 D93 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 0.00000 0.00000 -0.00000 0.00000 -3.13613 D102 0.01243 0.00000 -0.00000 0.00000 -0.00000 0.01243 D103 0.00487 0.00000 -0.00000 -0.00000 -0.00000 0.00487 D104 -3.12976 -0.00000 -0.00000 0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 -0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.480582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737071 2.564734 2 9 0 -3.544776 -1.107363 1.738459 3 9 0 -7.011344 -1.099627 -1.401416 4 8 0 -0.866044 0.263486 -1.274692 5 7 0 -2.120260 2.042330 0.700331 6 7 0 1.542524 -1.025597 0.240070 7 7 0 -1.828654 2.733626 -0.426328 8 7 0 -3.467589 3.764080 0.718049 9 7 0 8.636032 0.981155 -1.648116 10 6 0 -1.556168 -0.220558 -0.145401 11 6 0 -0.890704 -1.571308 0.260464 12 6 0 -1.423958 0.804104 1.004487 13 6 0 -3.034905 -0.459610 -0.480261 14 6 0 -0.808301 -2.532558 -0.929250 15 6 0 0.475831 -1.395613 0.874107 16 6 0 -3.959173 -0.888792 0.467918 17 6 0 -3.520969 -0.258241 -1.770970 18 6 0 2.648811 -0.981802 1.064798 19 6 0 -5.295036 -1.111720 0.193888 20 6 0 -4.854973 -0.468479 -2.098799 21 6 0 -3.099372 2.671306 1.364266 22 6 0 2.405621 -1.334669 2.360992 23 6 0 -5.718576 -0.891582 -1.105073 24 6 0 3.945438 -0.568351 0.497399 25 6 0 -2.664433 3.753307 -0.371658 26 6 0 5.125019 -0.624063 1.248529 27 6 0 4.006333 -0.107669 -0.821912 28 6 0 6.332198 -0.226188 0.702672 29 6 0 5.208918 0.291836 -1.378935 30 6 0 6.379048 0.234988 -0.616896 31 6 0 7.627759 0.647638 -1.187547 32 1 0 -1.534388 -2.011847 1.025331 33 1 0 -0.367356 1.031239 1.152863 34 1 0 -1.840867 0.414380 1.931296 35 1 0 -0.152131 -2.126613 -1.698677 36 1 0 -1.796701 -2.698736 -1.361672 37 1 0 -0.410325 -3.496113 -0.604033 38 1 0 -1.061906 1.216696 -1.354007 39 1 0 -2.822826 0.065048 -2.532460 40 1 0 -5.975418 -1.444166 0.967242 41 1 0 -5.224030 -0.310137 -3.104698 42 1 0 -3.501626 2.306755 2.298581 43 1 0 3.091892 -1.375272 3.193038 44 1 0 -2.689581 4.510786 -1.142078 45 1 0 5.107734 -0.987298 2.269384 46 1 0 3.094598 -0.066065 -1.404041 47 1 0 7.240175 -0.273786 1.292395 48 1 0 5.246047 0.648950 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621151 4.258392 6.295939 0.000000 5 N 5.098852 3.609365 6.181580 2.939057 0.000000 6 N 2.557018 5.304006 8.710259 3.123690 4.800000 7 N 5.965155 4.731233 6.519578 2.783510 1.353620 8 N 7.173634 4.977766 6.380123 4.795124 2.186329 9 N 9.344852 12.814167 15.787048 9.536454 11.060702 10 C 3.868214 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842352 12 C 3.690266 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420319 2.913773 14 C 3.907563 4.078743 6.383883 2.817894 5.030544 15 C 1.746420 4.122557 7.830926 3.028296 4.311535 16 C 5.224231 1.354168 3.585332 3.732543 3.468010 17 C 6.263106 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231381 9.970691 4.402063 5.658820 19 C 6.523383 2.334337 2.343256 4.864555 4.503745 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974331 3.823185 6.096922 4.213010 1.339807 22 C 1.715954 5.987190 10.143480 5.145492 5.886044 23 C 7.484978 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611443 11.132781 5.194479 6.606778 25 C 7.101059 5.371565 6.595984 4.028464 2.091107 26 C 4.702330 8.697066 12.431398 6.561038 7.739782 27 C 4.972724 8.035803 11.077410 4.907425 6.668948 28 C 6.075434 9.970152 13.536624 7.480938 8.751584 29 C 6.288948 9.396970 12.299247 6.075922 7.816932 30 C 6.760021 10.287462 13.479586 7.274947 8.788618 31 C 8.189623 11.681913 14.744559 8.502932 10.026621 32 H 2.768343 2.316960 6.059562 3.303623 4.109162 33 H 3.302335 3.874602 7.430175 2.594447 2.073587 34 H 3.426750 2.292639 6.335062 3.354312 2.059989 35 H 4.375188 4.935870 6.942036 2.530219 5.197004 36 H 4.777781 3.898596 5.454469 3.106195 5.180179 37 H 3.805480 4.584558 7.067702 3.846043 5.941345 38 H 5.231090 4.596655 6.384622 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334599 3.854112 40 H 6.918751 2.572204 2.608139 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873649 3.460029 6.132824 4.887691 2.128966 43 H 2.451548 6.799480 11.102267 6.189619 6.712683 44 H 8.037844 6.371220 7.086721 4.624114 3.132391 45 H 4.431611 8.669615 12.663310 7.057687 7.992776 46 H 4.903115 7.418955 10.158657 3.976433 6.005701 47 H 6.773650 10.826310 14.527368 8.519940 9.660883 48 H 7.111389 9.874371 12.421815 6.227049 8.113316 6 7 8 9 10 6 N 0.000000 7 N 5.093200 0.000000 8 N 6.947713 2.248898 0.000000 9 N 7.609872 10.680524 12.642827 0.000000 10 C 3.224681 2.979996 4.502935 10.372233 0.000000 11 C 2.493755 4.459136 5.942734 10.045718 1.559517 12 C 3.568215 2.435994 3.608314 10.405338 1.545851 13 C 4.668198 3.413899 4.411658 11.817380 1.534907 14 C 3.027313 5.387648 7.030865 10.102395 2.553246 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508112 4.296592 4.685450 12.907885 2.568488 17 C 5.502007 3.690970 4.730447 12.220633 2.550360 18 C 1.380567 6.006294 7.749451 6.860023 4.441387 19 C 6.838259 5.214131 5.233329 14.207314 3.858552 20 C 6.834374 4.712668 5.270107 13.576148 3.841790 21 C 6.039712 2.196551 1.321868 12.233183 3.608803 22 C 2.310578 6.499943 7.949283 7.762346 4.818612 23 C 7.385861 5.360440 5.483239 14.486435 4.323990 24 C 2.459530 6.715390 8.589040 5.385711 5.549938 25 C 6.396142 1.319570 1.353749 11.705327 4.131713 26 C 3.743326 7.901442 9.662822 4.826437 6.836966 27 C 2.835622 6.502040 8.556953 4.827242 5.604626 28 C 4.877913 8.754122 10.581035 3.505928 7.933825 29 C 4.218916 7.509808 9.577870 3.506099 6.895690 30 C 5.071038 8.581718 10.544801 2.591169 7.962253 31 C 6.470540 9.713627 11.681193 1.157571 9.283553 32 H 3.325163 4.971259 6.098608 10.933564 2.140047 33 H 2.951510 2.743603 4.155590 9.429156 2.160037 34 H 4.047360 3.307180 3.916463 11.085976 2.190176 35 H 2.800506 5.296369 7.178656 9.321620 2.831436 36 H 4.063914 5.512391 6.991789 11.066416 2.771018 37 H 3.260303 6.391626 7.987814 10.147542 3.500365 38 H 3.788406 1.936380 4.070613 9.705256 1.941835 39 H 5.285140 3.541960 4.966324 11.529386 2.717360 40 H 7.564618 6.049102 5.785943 15.040504 4.718577 41 H 7.581926 5.288358 5.856426 13.996085 4.713669 42 H 6.386352 3.225862 2.150125 12.831851 4.018105 43 H 3.353033 7.361700 8.692830 7.728326 5.838064 44 H 7.104406 2.100426 2.150102 11.873664 4.966247 45 H 4.102475 8.320193 9.925643 5.627655 7.129282 46 H 2.456162 5.747400 7.888953 5.644797 4.820546 47 H 5.842588 9.707842 11.458204 3.488538 8.913233 48 H 4.847531 7.635374 9.765431 3.488565 7.219180 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818643 4.482312 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447533 5.913080 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838493 5.817749 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908805 2.534344 3.634429 6.131022 5.437110 22 C 3.915861 4.591311 6.199820 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180204 6.522414 24 C 4.944727 5.565176 7.049314 5.337741 3.586703 25 C 5.647762 3.482865 4.230569 6.577860 6.158293 26 C 6.169478 6.707333 8.342668 6.602224 4.727624 27 C 5.224437 5.801304 7.058302 5.391875 4.123073 28 C 7.360381 7.830106 9.444386 7.679144 5.974444 29 C 6.585159 7.066694 8.326638 6.662308 5.506886 30 C 7.541999 7.989974 9.440532 7.708104 6.303167 31 C 8.921024 9.314671 10.743308 9.019284 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150937 2.584237 34 H 2.763593 1.088427 2.829345 4.234781 3.124231 35 H 2.166123 4.184942 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781751 3.762086 39 H 3.769772 3.874665 2.128794 3.657341 4.961791 40 H 5.135175 5.076602 3.422168 5.610738 6.452104 41 H 5.629617 5.706792 3.420859 5.400962 7.035451 42 H 5.100020 2.872167 3.948743 6.410292 5.617546 43 H 4.949695 5.471045 7.202027 5.791725 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997885 45 H 6.352801 6.889999 8.610550 6.900621 4.854693 46 H 4.573725 5.193799 6.211204 4.641297 3.716934 47 H 8.298170 8.735671 10.428524 8.649609 6.869484 48 H 7.048105 7.490955 8.572898 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828712 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770544 4.311577 6.817367 4.527915 4.993317 22 C 6.655309 7.304538 1.365202 8.002885 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809538 1.474491 9.261411 9.175917 25 C 4.891863 4.334080 7.260526 5.559533 5.060135 26 C 9.121511 9.165386 2.508653 10.484638 10.527538 27 C 8.106978 7.588390 2.483274 9.410390 8.960099 28 C 10.315351 10.158978 3.777489 11.672001 11.535153 29 C 9.426486 8.755981 3.761400 10.713393 10.118211 30 C 10.455549 9.979253 4.268880 11.779441 11.353155 31 C 11.805006 11.200676 5.702461 13.114967 12.565616 32 H 2.729751 3.852393 4.308329 3.955250 4.813363 33 H 4.129990 4.489636 3.627307 5.458383 5.741182 34 H 2.885646 4.120914 4.780937 4.156784 5.109398 35 H 4.551911 3.852935 4.097885 5.573265 5.002622 36 H 3.361485 3.016064 5.347728 4.144483 3.856221 37 H 4.532275 4.639144 4.297100 5.493852 5.581737 38 H 4.018289 2.897634 4.945042 5.073154 4.216857 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711092 4.810491 7.082705 4.396820 5.373121 43 H 7.574988 8.343803 2.209195 8.910944 9.590541 44 H 5.775759 4.881632 7.971026 6.339225 5.513376 45 H 9.244662 9.555652 2.738130 10.608524 10.890626 46 H 7.344167 6.628521 2.670667 8.604228 7.990013 47 H 11.246483 11.188684 4.651205 12.611121 12.563069 48 H 9.763954 8.836359 4.628265 10.997768 10.167150 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064784 8.843784 0.000000 24 C 7.802319 2.535992 9.801304 0.000000 25 C 2.091251 7.685071 5.607199 7.944959 0.000000 26 C 8.860782 3.022856 11.099304 1.399540 9.080855 27 C 7.936821 3.768114 9.760561 1.398756 7.720686 28 C 9.888766 4.404175 12.203764 2.419884 9.895955 29 C 9.067233 4.948842 10.994799 2.420110 8.659448 30 C 9.985043 5.207664 12.159769 2.794542 9.706866 31 C 11.210635 6.617582 13.435053 4.228140 10.781469 32 H 4.949341 4.215001 4.827116 5.691298 6.038674 33 H 3.193497 3.840117 6.118094 4.646343 3.874323 34 H 2.645576 4.612643 5.095263 6.041784 4.138875 35 H 6.409983 4.863146 5.732624 4.903163 6.530399 36 H 6.161579 5.777406 4.325824 6.400534 6.584980 37 H 7.010152 4.625231 5.933983 5.362612 7.595333 38 H 3.695425 5.686337 5.117751 5.629173 3.157135 39 H 4.696119 7.296693 3.367186 7.442488 4.277548 40 H 5.036505 8.496844 2.160048 9.970516 6.306267 41 H 5.777094 9.441134 2.140363 9.854994 5.525633 42 H 1.080579 6.939700 5.170018 8.183474 3.150172 43 H 7.619117 1.079313 9.814889 2.940431 8.493801 44 H 3.135821 8.508932 6.193687 8.515221 1.080719 45 H 9.031124 2.725889 11.340419 2.160181 9.479188 46 H 7.315872 4.032309 8.856799 2.142823 6.987121 47 H 10.751045 5.063623 13.193133 3.402070 10.820712 48 H 9.376439 5.889393 11.147966 3.402579 8.736896 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737190 4.932140 6.831385 6.168593 7.019973 34 H 7.075882 6.484015 8.289683 7.789231 8.607698 35 H 6.228322 4.705069 7.171096 5.889990 7.028777 36 H 7.682943 6.378101 8.743798 7.617251 8.718044 37 H 6.505435 5.570987 7.606675 6.820918 7.747055 38 H 6.959859 5.265370 7.809265 6.338708 7.541544 39 H 8.828306 7.042245 9.714183 8.117325 9.400678 40 H 11.134244 10.228522 12.370565 11.558877 12.568289 41 H 11.231738 9.510610 12.167560 10.591838 11.879298 42 H 9.171222 8.481532 10.279437 9.667347 10.508089 43 H 2.911878 4.308462 4.245221 5.306975 5.283364 44 H 9.651407 8.140510 10.355410 8.957786 10.039835 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339456 3.261687 0.000000 34 H 9.971784 2.607926 1.776995 0.000000 35 H 8.275532 3.056800 4.260239 4.741855 0.000000 36 H 10.002449 2.497681 4.720025 4.531787 1.773557 37 H 9.062117 2.474144 4.856485 4.875069 1.772128 38 H 8.709869 4.038313 2.607910 3.470405 3.481983 39 H 10.552864 4.316415 4.532600 4.583819 3.554037 40 H 13.930729 4.477543 6.132899 4.634448 6.440771 41 H 13.029247 5.793653 6.596469 6.109988 5.567821 42 H 11.780025 4.913402 3.572571 2.544425 6.844848 43 H 6.622370 5.148460 4.681880 5.396940 5.917522 44 H 11.016964 6.969711 4.771450 5.191000 7.127659 45 H 4.579729 6.834848 5.941188 7.096623 6.686533 46 H 4.594104 5.578120 4.441504 5.976129 3.856672 47 H 2.673828 8.949029 7.719915 9.129463 8.186921 48 H 2.673286 8.049716 6.655116 8.309831 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172094 4.713900 2.411614 0.000000 40 H 4.945652 6.135931 6.050701 4.946158 0.000000 41 H 4.526603 6.290908 4.766488 2.496798 4.293169 42 H 6.431110 7.187112 4.525689 5.368890 4.686312 43 H 6.811408 5.584016 6.681912 8.357016 9.336756 44 H 7.267921 8.342358 3.680390 4.659990 7.120914 45 H 7.986539 6.708178 7.486722 9.330536 11.168731 46 H 5.554958 4.968876 4.350231 6.025481 9.475618 47 H 9.725717 8.515279 8.840223 10.770715 13.271301 48 H 7.866939 7.239289 6.419505 8.091030 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485730 7.604726 0.000000 44 H 5.789353 4.165970 9.320104 0.000000 45 H 11.665532 9.218064 2.251062 10.132380 0.000000 46 H 8.494196 7.927790 4.779870 7.380577 4.288990 47 H 13.217116 11.093146 4.694036 11.287995 2.451716 48 H 10.537396 10.067855 6.327537 8.914838 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718167629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2324 1809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3020 300. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000737 -0.000003514 -0.000002450 2 9 0.000000504 -0.000002534 -0.000000452 3 9 -0.000000330 0.000001663 0.000000464 4 8 -0.000000313 0.000001716 0.000000732 5 7 0.000000123 -0.000001058 0.000003520 6 7 0.000000136 -0.000000348 -0.000001710 7 7 -0.000000116 0.000000581 0.000004411 8 7 0.000000006 -0.000001195 0.000006207 9 7 -0.000000572 0.000002456 -0.000000801 10 6 -0.000000056 0.000000138 0.000000220 11 6 0.000000130 -0.000000430 -0.000001813 12 6 0.000000261 -0.000001464 0.000001598 13 6 -0.000000098 0.000000540 0.000000320 14 6 -0.000000161 0.000001226 -0.000003152 15 6 0.000000278 -0.000001205 -0.000001917 16 6 0.000000146 -0.000000800 -0.000000048 17 6 -0.000000478 0.000002318 0.000000686 18 6 0.000000332 -0.000001404 -0.000001962 19 6 0.000000095 -0.000000479 -0.000000000 20 6 -0.000000551 0.000002700 0.000000774 21 6 0.000000229 -0.000002016 0.000004599 22 6 0.000000672 -0.000003184 -0.000002380 23 6 -0.000000259 0.000001301 0.000000417 24 6 0.000000164 -0.000000581 -0.000001704 25 6 -0.000000182 0.000000383 0.000005997 26 6 0.000000284 -0.000001609 -0.000002130 27 6 -0.000000241 0.000001239 -0.000001025 28 6 0.000000182 -0.000000874 -0.000001735 29 6 -0.000000512 0.000002048 -0.000000946 30 6 -0.000000270 0.000000981 -0.000001222 31 6 0.000000001 0.000001976 -0.000001163 32 1 0.000000335 -0.000001496 -0.000002229 33 1 0.000000281 -0.000001633 0.000001638 34 1 0.000000495 -0.000002750 0.000001191 35 1 -0.000000385 0.000002304 -0.000002766 36 1 -0.000000274 0.000001788 -0.000003114 37 1 -0.000000045 0.000000791 -0.000004583 38 1 -0.000000396 0.000001806 0.000002075 39 1 -0.000000678 0.000003379 0.000000971 40 1 0.000000310 -0.000001562 -0.000000276 41 1 -0.000000813 0.000004079 0.000001091 42 1 0.000000529 -0.000003322 0.000004216 43 1 0.000000898 -0.000004323 -0.000002594 44 1 -0.000000442 0.000001465 0.000007052 45 1 0.000000652 -0.000002994 -0.000002618 46 1 -0.000000357 0.000002024 -0.000000792 47 1 0.000000392 -0.000001591 -0.000002197 48 1 -0.000000641 0.000003464 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007052 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000060 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= -1.41D-11 DEPred=-5.48D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.45703143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11238 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.226489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750014 -1.737014 2.564756 2 9 0 -3.544789 -1.107370 1.738449 3 9 0 -7.011321 -1.099660 -1.401466 4 8 0 -0.866035 0.263514 -1.274664 5 7 0 -2.120293 2.042336 0.700351 6 7 0 1.542532 -1.025586 0.240078 7 7 0 -1.828675 2.733645 -0.426297 8 7 0 -3.467654 3.764063 0.718051 9 7 0 8.636051 0.981078 -1.648159 10 6 0 -1.556168 -0.220542 -0.145383 11 6 0 -0.890697 -1.571287 0.260483 12 6 0 -1.423982 0.804117 1.004510 13 6 0 -3.034899 -0.459605 -0.480262 14 6 0 -0.808292 -2.532540 -0.929230 15 6 0 0.475838 -1.395584 0.874123 16 6 0 -3.959174 -0.888800 0.467904 17 6 0 -3.520950 -0.258236 -1.770976 18 6 0 2.648820 -0.981781 1.064804 19 6 0 -5.295032 -1.111740 0.193858 20 6 0 -4.854949 -0.468486 -2.098822 21 6 0 -3.099431 2.671291 1.364269 22 6 0 2.405630 -1.334621 2.361005 23 6 0 -5.718559 -0.891602 -1.105107 24 6 0 3.945448 -0.568349 0.497395 25 6 0 -2.664474 3.753311 -0.371639 26 6 0 5.125037 -0.624095 1.248510 27 6 0 4.006338 -0.107655 -0.821912 28 6 0 6.332218 -0.226239 0.702644 29 6 0 5.208925 0.291832 -1.378944 30 6 0 6.379062 0.234951 -0.616919 31 6 0 7.627776 0.647580 -1.187581 32 1 0 -1.534378 -2.011828 1.025351 33 1 0 -0.367383 1.031263 1.152898 34 1 0 -1.840897 0.414386 1.931314 35 1 0 -0.152131 -2.126590 -1.698662 36 1 0 -1.796692 -2.698730 -1.361645 37 1 0 -0.410302 -3.496089 -0.604013 38 1 0 -1.061905 1.216722 -1.353979 39 1 0 -2.822802 0.065062 -2.532457 40 1 0 -5.975419 -1.444196 0.967204 41 1 0 -5.223995 -0.310145 -3.104724 42 1 0 -3.501698 2.306727 2.298574 43 1 0 3.091901 -1.375210 3.193051 44 1 0 -2.689619 4.510795 -1.142054 45 1 0 5.107755 -0.987344 2.269361 46 1 0 3.094597 -0.066025 -1.404030 47 1 0 7.240201 -0.273864 1.292356 48 1 0 5.246049 0.648957 -2.401596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418662 0.000000 3 F 8.739305 4.677175 0.000000 4 O 4.621133 4.258392 6.295940 0.000000 5 N 5.098838 3.609361 6.181579 2.939057 0.000000 6 N 2.557018 5.304021 8.710255 3.123686 4.800030 7 N 5.965134 4.731233 6.519585 2.783514 1.353619 8 N 7.173624 4.977752 6.380103 4.795119 2.186329 9 N 9.344852 12.814195 15.787038 9.536458 11.060773 10 C 3.868206 2.879219 5.666505 1.409209 2.480750 11 C 2.833562 3.073078 6.359759 2.392442 3.842352 12 C 3.690253 2.947926 6.374279 2.407943 1.452773 13 C 5.022895 2.366911 4.131612 2.420320 2.913771 14 C 3.907572 4.078730 6.383864 2.817903 5.030544 15 C 1.746421 4.122568 7.830927 3.028286 4.311541 16 C 5.224242 1.354168 3.585332 3.732543 3.468007 17 C 6.263106 3.610770 3.609324 2.750841 3.655397 18 C 2.534896 6.231402 9.970692 4.402053 5.658848 19 C 6.523397 2.334337 2.343256 4.864555 4.503743 20 C 7.400927 4.104794 2.352578 4.138417 4.649510 21 C 5.974324 3.823171 6.096904 4.213005 1.339807 22 C 1.715954 5.987212 10.143488 5.145475 5.886050 23 C 7.484988 3.585755 1.342516 4.990995 4.981485 24 C 3.981276 7.611466 11.132778 5.194473 6.606821 25 C 7.101042 5.371558 6.595979 4.028463 2.091107 26 C 4.702330 8.697096 12.431400 6.561036 7.739841 27 C 4.972723 8.035820 11.077399 4.907420 6.668985 28 C 6.075434 9.970184 13.536623 7.480939 8.751650 29 C 6.288948 9.396990 12.299234 6.075920 7.816979 30 C 6.760021 10.287488 13.479579 7.274948 8.788679 31 C 8.189623 11.681940 14.744550 8.502936 10.026689 32 H 2.768346 2.316961 6.059570 3.303625 4.109157 33 H 3.302313 3.874600 7.430176 2.594446 2.073587 34 H 3.426746 2.292637 6.335064 3.354312 2.059988 35 H 4.375199 4.935856 6.942002 2.530223 5.197006 36 H 4.777786 3.898571 5.454445 3.106217 5.180180 37 H 3.805493 4.584552 7.067691 3.846047 5.941346 38 H 5.231070 4.596654 6.384624 0.976351 2.453996 39 H 6.480284 4.487372 4.492149 2.334602 3.854112 40 H 6.918769 2.572204 2.608140 5.835071 5.204720 41 H 8.358693 5.187642 2.592095 4.761305 5.444789 42 H 5.873648 3.460007 6.132798 4.887685 2.128966 43 H 2.451548 6.799504 11.102279 6.189600 6.712685 44 H 8.037825 6.371215 7.086719 4.624115 3.132391 45 H 4.431610 8.669648 12.663317 7.057685 7.992837 46 H 4.903115 7.418964 10.158641 3.976423 6.005722 47 H 6.773650 10.826345 14.527370 8.519942 9.660957 48 H 7.111388 9.874386 12.421797 6.227047 8.113358 6 7 8 9 10 6 N 0.000000 7 N 5.093223 0.000000 8 N 6.947745 2.248898 0.000000 9 N 7.609872 10.680587 12.642928 0.000000 10 C 3.224689 2.979999 4.502929 10.372250 0.000000 11 C 2.493754 4.459138 5.942729 10.045716 1.559517 12 C 3.568245 2.435994 3.608314 10.405394 1.545851 13 C 4.668201 3.413903 4.411643 11.817387 1.534907 14 C 3.027302 5.387655 7.030856 10.102375 2.553246 15 C 1.294893 4.904326 6.495956 8.865637 2.559134 16 C 5.508119 4.296595 4.685434 12.907899 2.568487 17 C 5.502001 3.690976 4.730431 12.220624 2.550361 18 C 1.380567 6.006309 7.749486 6.860023 4.441393 19 C 6.838263 5.214136 5.233311 14.207322 3.858552 20 C 6.834367 4.712676 5.270088 13.576134 3.841790 21 C 6.039746 2.196551 1.321868 12.233277 3.608796 22 C 2.310578 6.499937 7.949298 7.762345 4.818610 23 C 7.385859 5.360447 5.483219 14.486430 4.323989 24 C 2.459529 6.715421 8.589095 5.385711 5.549947 25 C 6.396167 1.319570 1.353749 11.705411 4.131711 26 C 3.743324 7.901488 9.662900 4.826437 6.836980 27 C 2.835624 6.502067 8.556999 4.827242 5.604633 28 C 4.877911 8.754176 10.581126 3.505929 7.933840 29 C 4.218917 7.509847 9.577932 3.506099 6.895700 30 C 5.071038 8.581769 10.544884 2.591169 7.962268 31 C 6.470540 9.713686 11.681287 1.157571 9.283569 32 H 3.325162 4.971259 6.098599 10.933562 2.140047 33 H 2.951550 2.743600 4.155594 9.429224 2.160037 34 H 4.047393 3.307180 3.916462 11.086037 2.190177 35 H 2.800500 5.296376 7.178647 9.321604 2.831433 36 H 4.063907 5.512404 6.991777 11.066400 2.771022 37 H 3.260281 6.391631 7.987806 10.147501 3.500365 38 H 3.788411 1.936384 4.070611 9.705278 1.941836 39 H 5.285131 3.541967 4.966310 11.529371 2.717361 40 H 7.564624 6.049106 5.785924 15.040516 4.718576 41 H 7.581915 5.288366 5.856407 13.996061 4.713669 42 H 6.386390 3.225862 2.150125 12.831952 4.018097 43 H 3.353033 7.361687 8.692842 7.728325 5.838060 44 H 7.104429 2.100427 2.150101 11.873746 4.966247 45 H 4.102471 8.320241 9.925727 5.627657 7.129295 46 H 2.456167 5.747411 7.888976 5.644797 4.820549 47 H 5.842586 9.707904 11.458308 3.488539 8.913251 48 H 4.847533 7.635408 9.765485 3.488565 7.219189 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531735 3.905342 3.075128 0.000000 15 C 1.508258 2.909467 3.877588 2.488722 0.000000 16 C 3.150295 3.095336 1.391945 3.818628 4.482317 17 C 3.573396 3.637195 1.393821 3.638614 4.925893 18 C 3.677313 4.447560 5.913084 4.281664 2.220235 19 C 4.428746 4.394621 2.447022 4.838475 5.817754 20 C 4.743182 4.798095 2.435651 4.690809 6.173750 21 C 4.908800 2.534343 3.634415 6.131012 5.437119 22 C 3.915862 4.591318 6.199823 4.752888 2.436931 23 C 5.063107 5.076350 2.789100 5.180186 6.522415 24 C 4.944726 5.565214 7.049318 5.337728 3.586703 25 C 5.647761 3.482865 4.230564 6.577859 6.158295 26 C 6.169475 6.707382 8.342677 6.602204 4.727622 27 C 5.224438 5.801338 7.058301 5.391869 4.123073 28 C 7.360378 7.830159 9.444396 7.679122 5.974443 29 C 6.585159 7.066735 8.326639 6.662298 5.506886 30 C 7.541998 7.990024 9.440538 7.708087 6.303167 31 C 8.921023 9.314724 10.743315 9.019266 7.718508 32 H 1.092440 2.818185 2.632078 2.149123 2.107983 33 H 2.800630 1.090878 3.464901 4.150945 2.584245 34 H 2.763595 1.088427 2.829346 4.234779 3.124245 35 H 2.166123 4.184947 3.545940 1.089664 2.747351 36 H 2.173305 4.243529 2.706229 1.091575 3.444015 37 H 2.164022 4.701772 4.015477 1.092057 2.717029 38 H 3.226267 2.421531 2.732427 3.781758 3.762079 39 H 3.769773 3.874666 2.128795 3.657339 4.961784 40 H 5.135173 5.076601 3.422168 5.610718 6.452111 41 H 5.629615 5.706792 3.420859 5.400949 7.035446 42 H 5.100013 2.872167 3.948724 6.410277 5.617558 43 H 4.949696 5.471048 7.202030 5.791728 3.495944 44 H 6.495764 4.466434 5.026138 7.293370 6.997885 45 H 6.352796 6.890049 8.610561 6.900596 4.854689 46 H 4.573728 5.193821 6.211198 4.641301 3.716936 47 H 8.298167 8.735729 10.428535 8.649583 6.869482 48 H 7.048107 7.490991 8.572896 6.996058 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635550 6.828707 0.000000 19 C 1.381782 2.781440 7.992511 0.000000 20 C 2.750847 1.389691 8.159568 2.421535 0.000000 21 C 3.770527 4.311562 6.817405 4.527897 4.993300 22 C 6.655322 7.304534 1.365201 8.002899 8.564826 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911169 7.809531 1.474491 9.261419 9.175908 25 C 4.891857 4.334074 7.260548 5.559527 5.060130 26 C 9.121529 9.165382 2.508652 10.484652 10.527533 27 C 8.106984 7.588377 2.483274 9.410391 8.960084 28 C 10.315369 10.158973 3.777489 11.672014 11.535146 29 C 9.426493 8.755968 3.761400 10.713395 10.118194 30 C 10.455562 9.979245 4.268880 11.779449 11.353143 31 C 11.805020 11.200668 5.702461 13.114975 12.565603 32 H 2.729757 3.852402 4.308329 3.955257 4.813372 33 H 4.129990 4.489636 3.627339 5.458383 5.741182 34 H 2.885647 4.120916 4.780971 4.156785 5.109399 35 H 4.551890 3.852910 4.097885 5.573238 5.002592 36 H 3.361462 3.016063 5.347724 4.144456 3.856210 37 H 4.532268 4.639141 4.297083 5.493842 5.581730 38 H 4.018289 2.897635 4.945039 5.073155 4.216859 39 H 3.347142 1.082491 6.631351 3.863881 2.145305 40 H 2.150119 3.863748 8.637179 1.082366 3.407048 41 H 3.833834 2.163779 8.934051 3.395327 1.083100 42 H 3.711068 4.810472 7.082750 4.396793 5.373098 43 H 7.575003 8.343799 2.209195 8.910960 9.590541 44 H 5.775755 4.881629 7.971044 6.339222 5.513374 45 H 9.244683 9.555652 2.738129 10.608542 10.890624 46 H 7.344167 6.628504 2.670668 8.604223 7.989993 47 H 11.246504 11.188682 4.651204 12.611138 12.563065 48 H 9.763957 8.836343 4.628264 10.997765 10.167129 21 22 23 24 25 21 C 0.000000 22 C 6.880880 0.000000 23 C 5.064766 8.843791 0.000000 24 C 7.802375 2.535992 9.801302 0.000000 25 C 2.091251 7.685073 5.607194 7.945000 0.000000 26 C 8.860860 3.022857 11.099308 1.399540 9.080916 27 C 7.936868 3.768113 9.760553 1.398756 7.720721 28 C 9.888854 4.404176 12.203765 2.419884 9.896027 29 C 9.067294 4.948841 10.994789 2.420110 8.659498 30 C 9.985123 5.207663 12.159765 2.794542 9.706934 31 C 11.210723 6.617582 13.435049 4.228140 10.781546 32 H 4.949330 4.215002 4.827124 5.691297 6.038669 33 H 3.193502 3.840121 6.118094 4.646392 3.874324 34 H 2.645575 4.612662 5.095264 6.041828 4.138875 35 H 6.409975 4.863152 5.732592 4.903156 6.530397 36 H 6.161564 5.777406 4.325802 6.400525 6.584982 37 H 7.010144 4.625229 5.933973 5.362585 7.595333 38 H 3.695423 5.686322 5.117752 5.629179 3.157135 39 H 4.696108 7.296683 3.367186 7.442474 4.277544 40 H 5.036487 8.496862 2.160049 9.970528 6.306261 41 H 5.777078 9.441129 2.140363 9.854979 5.525629 42 H 1.080579 6.939729 5.169992 8.183538 3.150172 43 H 7.619134 1.079313 9.814898 2.940430 8.493797 44 H 3.135821 8.508929 6.193684 8.515258 1.080719 45 H 9.031207 2.725891 11.340426 2.160180 9.479252 46 H 7.315898 4.032307 8.856785 2.142824 6.987135 47 H 10.751143 5.063624 13.193137 3.402070 10.820794 48 H 9.376493 5.889391 11.147952 3.402579 8.736940 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452350 1.433598 32 H 6.806130 6.143110 8.073153 7.520613 8.388540 33 H 5.737249 4.932185 6.831449 6.168646 7.020035 34 H 7.075938 6.484053 8.289743 7.789275 8.607754 35 H 6.228308 4.705067 7.171080 5.889983 7.028764 36 H 7.682926 6.378099 8.743780 7.617245 8.718031 37 H 6.505395 5.570967 7.606632 6.820892 7.747018 38 H 6.959871 5.265374 7.809282 6.338719 7.541560 39 H 8.828295 7.042227 9.714172 8.117306 9.400663 40 H 11.134263 10.228527 12.370584 11.558882 12.568301 41 H 11.231726 9.510588 12.167545 10.591813 11.879278 42 H 9.171308 8.481584 10.279534 9.667413 10.508177 43 H 2.911882 4.308459 4.245223 5.306972 5.283363 44 H 9.651463 8.140541 10.355479 8.957832 10.039900 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339522 3.261679 0.000000 34 H 9.971843 2.607919 1.776995 0.000000 35 H 8.275517 3.056800 4.260254 4.741858 0.000000 36 H 10.002434 2.497678 4.720032 4.531780 1.773557 37 H 9.062077 2.474147 4.856490 4.875069 1.772128 38 H 8.709890 4.038314 2.607909 3.470406 3.481986 39 H 10.552849 4.316424 4.532601 4.583821 3.554017 40 H 13.930741 4.477548 6.132898 4.634448 6.440744 41 H 13.029225 5.793662 6.596469 6.109989 5.567790 42 H 11.780120 4.913386 3.572577 2.544424 6.844836 43 H 6.622370 5.148462 4.681878 5.396955 5.917531 44 H 11.017039 6.969709 4.771449 5.191000 7.127659 45 H 4.579730 6.834842 5.941246 7.096682 6.686516 46 H 4.594104 5.578123 4.441535 5.976154 3.856680 47 H 2.673829 8.949025 7.719983 9.129528 8.186901 48 H 2.673286 8.049717 6.655164 8.309870 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983810 4.816391 0.000000 39 H 3.172106 4.713900 2.411616 0.000000 40 H 4.945620 6.135920 6.050702 4.946158 0.000000 41 H 4.526596 6.290901 4.766489 2.496797 4.293170 42 H 6.431085 7.187100 4.525686 5.368875 4.686285 43 H 6.811409 5.584017 6.681893 8.357005 9.336779 44 H 7.267929 8.342359 3.680391 4.659989 7.120910 45 H 7.986516 6.708132 7.486735 9.330528 11.168755 46 H 5.554966 4.968872 4.350225 6.025459 9.475616 47 H 9.725694 8.515230 8.840243 10.770705 13.271323 48 H 7.866938 7.239269 6.419513 8.091009 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245794 0.000000 43 H 10.485726 7.604754 0.000000 44 H 5.789351 4.165970 9.320094 0.000000 45 H 11.665524 9.218158 2.251070 10.132439 0.000000 46 H 8.494170 7.927821 4.779867 7.380588 4.288990 47 H 13.217103 11.093255 4.694039 11.288075 2.451717 48 H 10.537367 10.067913 6.327534 8.914879 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7711157127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3655 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3141 356. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000646 -0.000003358 -0.000002586 2 9 0.000000433 -0.000002553 -0.000000518 3 9 -0.000000222 0.000001690 0.000000557 4 8 -0.000000503 0.000001581 0.000000731 5 7 0.000000187 -0.000001235 0.000003693 6 7 0.000000314 0.000000032 -0.000001702 7 7 -0.000000180 0.000000289 0.000004039 8 7 0.000000212 -0.000001063 0.000006206 9 7 -0.000000346 0.000002606 -0.000000870 10 6 0.000000052 0.000000282 0.000000194 11 6 0.000000053 -0.000000348 -0.000001694 12 6 0.000000311 -0.000001284 0.000001635 13 6 -0.000000161 0.000000585 0.000000010 14 6 -0.000000085 0.000001091 -0.000003297 15 6 0.000000315 -0.000001621 -0.000001752 16 6 -0.000000082 -0.000000894 0.000000131 17 6 -0.000000409 0.000002270 0.000000788 18 6 -0.000000082 -0.000001506 -0.000002164 19 6 0.000000432 -0.000000443 0.000000271 20 6 -0.000000576 0.000002691 0.000000844 21 6 0.000000243 -0.000002022 0.000004572 22 6 0.000000793 -0.000003351 -0.000002182 23 6 -0.000000463 0.000001354 0.000000057 24 6 0.000000260 -0.000000542 -0.000001713 25 6 -0.000000418 0.000000553 0.000006277 26 6 0.000000488 -0.000001613 -0.000002044 27 6 -0.000000236 0.000001290 -0.000001255 28 6 0.000000200 -0.000000804 -0.000001775 29 6 -0.000000291 0.000002009 -0.000000798 30 6 -0.000000119 0.000001118 -0.000001417 31 6 -0.000000615 0.000001680 -0.000000899 32 1 0.000000353 -0.000001407 -0.000002278 33 1 0.000000298 -0.000001626 0.000001668 34 1 0.000000533 -0.000002792 0.000001113 35 1 -0.000000373 0.000002342 -0.000002752 36 1 -0.000000244 0.000001810 -0.000003099 37 1 -0.000000083 0.000000822 -0.000004552 38 1 -0.000000389 0.000001770 0.000002174 39 1 -0.000000609 0.000003370 0.000001010 40 1 0.000000238 -0.000001559 -0.000000309 41 1 -0.000000855 0.000004078 0.000001083 42 1 0.000000532 -0.000003294 0.000004207 43 1 0.000000911 -0.000004319 -0.000002628 44 1 -0.000000396 0.000001423 0.000007007 45 1 0.000000615 -0.000002957 -0.000002632 46 1 -0.000000372 0.000001966 -0.000000754 47 1 0.000000350 -0.000001543 -0.000002213 48 1 -0.000000662 0.000003430 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007007 RMS 0.000001925 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 0.000000071 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= 4.55D-13 DEPred=-2.23D-11 R=-2.04D-02 Trust test=-2.04D-02 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.36904045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 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0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000035 0.000004 NO Predicted change in Energy=-2.095274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737072 2.564736 2 9 0 -3.544779 -1.107364 1.738458 3 9 0 -7.011341 -1.099625 -1.401421 4 8 0 -0.866042 0.263486 -1.274688 5 7 0 -2.120259 2.042329 0.700333 6 7 0 1.542523 -1.025596 0.240072 7 7 0 -1.828648 2.733627 -0.426325 8 7 0 -3.467592 3.764078 0.718044 9 7 0 8.636030 0.981156 -1.648121 10 6 0 -1.556167 -0.220558 -0.145398 11 6 0 -0.890704 -1.571308 0.260468 12 6 0 -1.423959 0.804104 1.004490 13 6 0 -3.034904 -0.459610 -0.480260 14 6 0 -0.808302 -2.532559 -0.929246 15 6 0 0.475831 -1.395614 0.874110 16 6 0 -3.959173 -0.888793 0.467917 17 6 0 -3.520966 -0.258238 -1.770969 18 6 0 2.648811 -0.981802 1.064798 19 6 0 -5.295036 -1.111720 0.193885 20 6 0 -4.854970 -0.468476 -2.098801 21 6 0 -3.099377 2.671303 1.364262 22 6 0 2.405623 -1.334671 2.360992 23 6 0 -5.718574 -0.891580 -1.105077 24 6 0 3.945437 -0.568350 0.497398 25 6 0 -2.664428 3.753307 -0.371658 26 6 0 5.125019 -0.624063 1.248527 27 6 0 4.006331 -0.107668 -0.821913 28 6 0 6.332198 -0.226187 0.702669 29 6 0 5.208915 0.291837 -1.378936 30 6 0 6.379046 0.234989 -0.616899 31 6 0 7.627757 0.647639 -1.187551 32 1 0 -1.534388 -2.011845 1.025335 33 1 0 -0.367356 1.031238 1.152868 34 1 0 -1.840869 0.414380 1.931299 35 1 0 -0.152130 -2.126616 -1.698672 36 1 0 -1.796701 -2.698735 -1.361670 37 1 0 -0.410329 -3.496114 -0.604027 38 1 0 -1.061902 1.216696 -1.354002 39 1 0 -2.822822 0.065051 -2.532457 40 1 0 -5.975420 -1.444167 0.967237 41 1 0 -5.224026 -0.310133 -3.104700 42 1 0 -3.501637 2.306750 2.298574 43 1 0 3.091895 -1.375276 3.193037 44 1 0 -2.689573 4.510787 -1.142077 45 1 0 5.107735 -0.987298 2.269382 46 1 0 3.094595 -0.066063 -1.404040 47 1 0 7.240175 -0.273785 1.292391 48 1 0 5.246043 0.648952 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621150 4.258393 6.295938 0.000000 5 N 5.098854 3.609367 6.181580 2.939056 0.000000 6 N 2.557018 5.304007 8.710257 3.123686 4.799998 7 N 5.965154 4.731237 6.519582 2.783510 1.353620 8 N 7.173637 4.977765 6.380117 4.795121 2.186329 9 N 9.344852 12.814169 15.787043 9.536449 11.060700 10 C 3.868215 2.879221 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690268 2.947931 6.374279 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913773 14 C 3.907563 4.078741 6.383882 2.817895 5.030543 15 C 1.746420 4.122559 7.830926 3.028295 4.311536 16 C 5.224234 1.354168 3.585332 3.732543 3.468011 17 C 6.263108 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231383 9.970691 4.402060 5.658820 19 C 6.523386 2.334337 2.343256 4.864554 4.503746 20 C 7.400926 4.104795 2.352578 4.138415 4.649510 21 C 5.974335 3.823184 6.096915 4.213007 1.339807 22 C 1.715954 5.987195 10.143482 5.145490 5.886046 23 C 7.484982 3.585756 1.342516 4.990993 4.981486 24 C 3.981276 7.611445 11.132779 5.194475 6.606777 25 C 7.101060 5.371567 6.595985 4.028463 2.091107 26 C 4.702330 8.697069 12.431397 6.561034 7.739782 27 C 4.972724 8.035804 11.077406 4.907421 6.668945 28 C 6.075434 9.970155 13.536622 7.480934 8.751583 29 C 6.288948 9.396971 12.299242 6.075918 7.816929 30 C 6.760021 10.287464 13.479582 7.274943 8.788616 31 C 8.189623 11.681914 14.744554 8.502928 10.026619 32 H 2.768344 2.316959 6.059563 3.303623 4.109161 33 H 3.302335 3.874603 7.430176 2.594448 2.073587 34 H 3.426753 2.292640 6.335062 3.354312 2.059989 35 H 4.375185 4.935869 6.942035 2.530221 5.197005 36 H 4.777781 3.898593 5.454467 3.106195 5.180177 37 H 3.805480 4.584554 7.067699 3.846044 5.941344 38 H 5.231087 4.596656 6.384624 0.976351 2.453993 39 H 6.480289 4.487371 4.492150 2.334598 3.854109 40 H 6.918756 2.572204 2.608138 5.835071 5.204725 41 H 8.358693 5.187642 2.592095 4.761303 5.444788 42 H 5.873656 3.460025 6.132812 4.887688 2.128966 43 H 2.451548 6.799486 11.102271 6.189618 6.712686 44 H 8.037843 6.371223 7.086725 4.624112 3.132391 45 H 4.431611 8.669619 12.663310 7.057684 7.992775 46 H 4.903115 7.418954 10.158652 3.976428 6.005698 47 H 6.773650 10.826313 14.527366 8.519936 9.660883 48 H 7.111389 9.874371 12.421809 6.227044 8.113313 6 7 8 9 10 6 N 0.000000 7 N 5.093195 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609872 10.680516 12.642825 0.000000 10 C 3.224679 2.979996 4.502932 10.372231 0.000000 11 C 2.493755 4.459135 5.942732 10.045717 1.559517 12 C 3.568214 2.435993 3.608314 10.405338 1.545851 13 C 4.668197 3.413901 4.411653 11.817377 1.534908 14 C 3.027313 5.387648 7.030862 10.102395 2.553247 15 C 1.294894 4.904323 6.495950 8.865637 2.559135 16 C 5.508112 4.296595 4.685448 12.907884 2.568488 17 C 5.502004 3.690971 4.730440 12.220627 2.550360 18 C 1.380567 6.006289 7.749452 6.860023 4.441386 19 C 6.838258 5.214135 5.233326 14.207312 3.858552 20 C 6.834371 4.712671 5.270099 13.576142 3.841790 21 C 6.039711 2.196551 1.321868 12.233185 3.608800 22 C 2.310579 6.499941 7.949288 7.762346 4.818612 23 C 7.385860 5.360444 5.483233 14.486431 4.323990 24 C 2.459530 6.715384 8.589040 5.385711 5.549937 25 C 6.396137 1.319570 1.353749 11.705321 4.131712 26 C 3.743326 7.901436 9.662823 4.826437 6.836965 27 C 2.835622 6.502032 8.556950 4.827242 5.604623 28 C 4.877913 8.754115 10.581036 3.505928 7.933823 29 C 4.218915 7.509800 9.577868 3.506099 6.895687 30 C 5.071038 8.581710 10.544800 2.591169 7.962251 31 C 6.470540 9.713620 11.681192 1.157571 9.283551 32 H 3.325163 4.971258 6.098605 10.933564 2.140046 33 H 2.951508 2.743602 4.155592 9.429157 2.160037 34 H 4.047360 3.307180 3.916464 11.085977 2.190176 35 H 2.800504 5.296371 7.178654 9.321617 2.831437 36 H 4.063913 5.512390 6.991783 11.066414 2.771017 37 H 3.260306 6.391626 7.987810 10.147546 3.500365 38 H 3.788400 1.936379 4.070610 9.705249 1.941835 39 H 5.285136 3.541959 4.966315 11.529379 2.717359 40 H 7.564618 6.049107 5.785941 15.040504 4.718577 41 H 7.581924 5.288360 5.856417 13.996077 4.713669 42 H 6.386353 3.225862 2.150125 12.831857 4.018102 43 H 3.353033 7.361698 8.692837 7.728325 5.838065 44 H 7.104400 2.100426 2.150102 11.873653 4.966246 45 H 4.102475 8.320188 9.925646 5.627656 7.129281 46 H 2.456162 5.747392 7.888948 5.644798 4.820543 47 H 5.842588 9.707836 11.458206 3.488538 8.913232 48 H 4.847531 7.635366 9.765427 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877588 2.488722 0.000000 16 C 3.150296 3.095339 1.391945 3.818641 4.482313 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447533 5.913080 4.281669 2.220235 19 C 4.428747 4.394622 2.447022 4.838490 5.817750 20 C 4.743184 4.798095 2.435651 4.690823 6.173754 21 C 4.908803 2.534344 3.634423 6.131019 5.437112 22 C 3.915862 4.591313 6.199822 4.752886 2.436930 23 C 5.063109 5.076351 2.789100 5.180203 6.522415 24 C 4.944727 5.565176 7.049312 5.337740 3.586703 25 C 5.647761 3.482865 4.230569 6.577859 6.158292 26 C 6.169478 6.707334 8.342667 6.602224 4.727624 27 C 5.224437 5.801303 7.058299 5.391875 4.123072 28 C 7.360380 7.830106 9.444385 7.679143 5.974444 29 C 6.585158 7.066693 8.326635 6.662308 5.506886 30 C 7.541999 7.989973 9.440529 7.708103 6.303167 31 C 8.921024 9.314670 10.743305 9.019284 7.718508 32 H 1.092440 2.818190 2.632072 2.149124 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829345 4.234780 3.124233 35 H 2.166123 4.184943 3.545959 1.089664 2.747345 36 H 2.173305 4.243528 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717033 38 H 3.226266 2.421529 2.732428 3.781752 3.762084 39 H 3.769772 3.874663 2.128793 3.657343 4.961790 40 H 5.135175 5.076604 3.422168 5.610735 6.452106 41 H 5.629618 5.706792 3.420860 5.400962 7.035451 42 H 5.100018 2.872168 3.948735 6.410288 5.617549 43 H 4.949695 5.471048 7.202029 5.791723 3.495944 44 H 6.495763 4.466434 5.026141 7.293367 6.997883 45 H 6.352800 6.890000 8.610549 6.900620 4.854692 46 H 4.573724 5.193797 6.211200 4.641297 3.716933 47 H 8.298170 8.735671 10.428523 8.649608 6.869484 48 H 7.048105 7.490954 8.572894 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635539 6.828710 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770539 4.311569 6.817370 4.527910 4.993308 22 C 6.655312 7.304538 1.365202 8.002888 8.564828 23 C 2.360044 2.382019 8.644631 1.383889 1.382865 24 C 7.911158 7.809535 1.474491 9.261410 9.175914 25 C 4.891865 4.334077 7.260522 5.559535 5.060133 26 C 9.121512 9.165383 2.508653 10.484638 10.527536 27 C 8.106977 7.588385 2.483274 9.410388 8.960094 28 C 10.315351 10.158974 3.777490 11.672001 11.535149 29 C 9.426484 8.755975 3.761400 10.713391 10.118205 30 C 10.455548 9.979248 4.268880 11.779439 11.353150 31 C 11.805006 11.200671 5.702461 13.114965 12.565611 32 H 2.729752 3.852395 4.308330 3.955251 4.813365 33 H 4.129991 4.489636 3.627307 5.458384 5.741182 34 H 2.885647 4.120913 4.780939 4.156784 5.109397 35 H 4.551911 3.852937 4.097882 5.573264 5.002624 36 H 3.361483 3.016064 5.347727 4.144480 3.856220 37 H 4.532272 4.639144 4.297102 5.493848 5.581736 38 H 4.018290 2.897635 4.945036 5.073155 4.216859 39 H 3.347142 1.082491 6.631359 3.863881 2.145306 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163780 8.934059 3.395327 1.083101 42 H 3.711083 4.810480 7.082711 4.396810 5.373109 43 H 7.574992 8.343804 2.209195 8.910948 9.590542 44 H 5.775762 4.881631 7.971021 6.339228 5.513377 45 H 9.244664 9.555650 2.738130 10.608526 10.890624 46 H 7.344165 6.628515 2.670667 8.604224 7.990007 47 H 11.246484 11.188681 4.651205 12.611122 12.563067 48 H 9.763952 8.836353 4.628265 10.997764 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064777 8.843786 0.000000 24 C 7.802321 2.535992 9.801302 0.000000 25 C 2.091251 7.685072 5.607200 7.944954 0.000000 26 C 8.860786 3.022856 11.099303 1.399540 9.080851 27 C 7.936821 3.768115 9.760557 1.398756 7.720679 28 C 9.888770 4.404175 12.203762 2.419884 9.895951 29 C 9.067233 4.948842 10.994794 2.420110 8.659441 30 C 9.985045 5.207664 12.159765 2.794542 9.706860 31 C 11.210637 6.617582 13.435050 4.228140 10.781463 32 H 4.949337 4.215001 4.827117 5.691299 6.038672 33 H 3.193500 3.840118 6.118095 4.646344 3.874323 34 H 2.645577 4.612648 5.095263 6.041785 4.138876 35 H 6.409981 4.863142 5.732624 4.903159 6.530399 36 H 6.161573 5.777405 4.325822 6.400533 6.584977 37 H 7.010149 4.625231 5.933980 5.362615 7.595332 38 H 3.695423 5.686334 5.117753 5.629167 3.157133 39 H 4.696110 7.296692 3.367186 7.442483 4.277543 40 H 5.036502 8.496848 2.160048 9.970517 6.306270 41 H 5.777085 9.441134 2.140363 9.854990 5.525631 42 H 1.080579 6.939710 5.170007 8.183480 3.150171 43 H 7.619125 1.079313 9.814892 2.940430 8.493802 44 H 3.135821 8.508930 6.193689 8.515214 1.080719 45 H 9.031129 2.725888 11.340419 2.160181 9.479185 46 H 7.315870 4.032309 8.856794 2.142823 6.987113 47 H 10.751049 5.063623 13.193131 3.402070 10.820707 48 H 9.376439 5.889393 11.147960 3.402579 8.736888 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737191 4.932140 6.831385 6.168594 7.019974 34 H 7.075885 6.484016 8.289686 7.789232 8.607700 35 H 6.228318 4.705067 7.171092 5.889987 7.028774 36 H 7.682942 6.378099 8.743797 7.617249 8.718042 37 H 6.505437 5.570990 7.606678 6.820921 7.747058 38 H 6.959852 5.265362 7.809258 6.338701 7.541536 39 H 8.828301 7.042238 9.714177 8.117317 9.400671 40 H 11.134246 10.228521 12.370567 11.558875 12.568289 41 H 11.231735 9.510604 12.167555 10.591831 11.879292 42 H 9.171230 8.481535 10.279445 9.667351 10.508096 43 H 2.911878 4.308462 4.245221 5.306975 5.283363 44 H 9.651400 8.140501 10.355402 8.957776 10.039826 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339457 3.261685 0.000000 34 H 9.971786 2.607924 1.776995 0.000000 35 H 8.275528 3.056800 4.260240 4.741855 0.000000 36 H 10.002447 2.497683 4.720024 4.531785 1.773557 37 H 9.062120 2.474143 4.856485 4.875068 1.772129 38 H 8.709862 4.038313 2.607908 3.470404 3.481985 39 H 10.552856 4.316416 4.532599 4.583817 3.554040 40 H 13.930728 4.477543 6.132901 4.634449 6.440770 41 H 13.029240 5.793655 6.596469 6.109987 5.567823 42 H 11.780031 4.913397 3.572575 2.544426 6.844845 43 H 6.622370 5.148461 4.681882 5.396945 5.917518 44 H 11.016954 6.969710 4.771448 5.191000 7.127659 45 H 4.579729 6.834848 5.941188 7.096626 6.686529 46 H 4.594105 5.578119 4.441503 5.976129 3.856670 47 H 2.673828 8.949030 7.719915 9.129466 8.186917 48 H 2.673286 8.049716 6.655117 8.309831 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816388 0.000000 39 H 3.172094 4.713901 2.411614 0.000000 40 H 4.945649 6.135927 6.050703 4.946158 0.000000 41 H 4.526603 6.290908 4.766490 2.496799 4.293169 42 H 6.431102 7.187108 4.525686 5.368880 4.686304 43 H 6.811407 5.584015 6.681909 8.357015 9.336762 44 H 7.267919 8.342357 3.680388 4.659987 7.120918 45 H 7.986538 6.708179 7.486716 9.330532 11.168735 46 H 5.554956 4.968879 4.350223 6.025474 9.475616 47 H 9.725716 8.515282 8.840216 10.770710 13.271303 48 H 7.866936 7.239293 6.419497 8.091022 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245804 0.000000 43 H 10.485731 7.604738 0.000000 44 H 5.789352 4.165970 9.320103 0.000000 45 H 11.665530 9.218074 2.251061 10.132374 0.000000 46 H 8.494190 7.927791 4.779870 7.380567 4.288990 47 H 13.217112 11.093156 4.694035 11.287988 2.451717 48 H 10.537388 10.067858 6.327537 8.914827 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7719852760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2247. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3208 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3398 457. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000919 -0.000003691 -0.000002497 2 9 0.000000585 -0.000002552 -0.000000250 3 9 -0.000000478 0.000001644 0.000000400 4 8 -0.000000284 0.000001771 0.000000709 5 7 -0.000000218 -0.000000866 0.000003523 6 7 0.000000165 -0.000000745 -0.000001920 7 7 -0.000000075 0.000000734 0.000004679 8 7 -0.000000094 -0.000001241 0.000006312 9 7 -0.000000430 0.000002445 -0.000000875 10 6 -0.000000082 -0.000000110 0.000000298 11 6 0.000000114 -0.000000409 -0.000001976 12 6 0.000000224 -0.000001614 0.000001536 13 6 -0.000000082 0.000000508 0.000000548 14 6 -0.000000238 0.000001348 -0.000003006 15 6 -0.000000145 -0.000000813 -0.000001812 16 6 0.000000263 -0.000000663 -0.000000546 17 6 -0.000000405 0.000002321 0.000000806 18 6 0.000000787 -0.000001314 -0.000001569 19 6 -0.000000181 -0.000000492 -0.000000235 20 6 -0.000000585 0.000002695 0.000000711 21 6 0.000000529 -0.000002092 0.000004657 22 6 0.000000518 -0.000003006 -0.000002498 23 6 0.000000019 0.000001267 0.000000840 24 6 0.000000034 -0.000000629 -0.000001774 25 6 -0.000000096 0.000000314 0.000005644 26 6 0.000000247 -0.000001528 -0.000002196 27 6 -0.000000174 0.000001155 -0.000000890 28 6 0.000000250 -0.000000731 -0.000002197 29 6 -0.000000262 0.000002080 -0.000000835 30 6 -0.000000104 0.000000957 -0.000001125 31 6 -0.000000495 0.000001893 -0.000000942 32 1 0.000000381 -0.000001582 -0.000002231 33 1 0.000000252 -0.000001599 0.000001645 34 1 0.000000505 -0.000002709 0.000001210 35 1 -0.000000392 0.000002274 -0.000002788 36 1 -0.000000276 0.000001761 -0.000003134 37 1 0.000000001 0.000000746 -0.000004620 38 1 -0.000000370 0.000001847 0.000001989 39 1 -0.000000744 0.000003375 0.000000912 40 1 0.000000372 -0.000001553 -0.000000278 41 1 -0.000000785 0.000004086 0.000001071 42 1 0.000000553 -0.000003303 0.000004177 43 1 0.000000858 -0.000004314 -0.000002606 44 1 -0.000000485 0.000001495 0.000007079 45 1 0.000000654 -0.000003057 -0.000002552 46 1 -0.000000406 0.000002078 -0.000000840 47 1 0.000000325 -0.000001645 -0.000002195 48 1 -0.000000670 0.000003468 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007079 RMS 0.000001927 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 0.000000096 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= -3.64D-11 DEPred=-2.10D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.87134630D-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: 0.33023 0.66977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 0.00000 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0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.946793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737030 2.564748 2 9 0 -3.544785 -1.107370 1.738452 3 9 0 -7.011329 -1.099651 -1.401448 4 8 0 -0.866040 0.263505 -1.274674 5 7 0 -2.120282 2.042334 0.700344 6 7 0 1.542529 -1.025589 0.240075 7 7 0 -1.828670 2.733638 -0.426309 8 7 0 -3.467629 3.764071 0.718052 9 7 0 8.636046 0.981100 -1.648144 10 6 0 -1.556169 -0.220548 -0.145390 11 6 0 -0.890699 -1.571294 0.260476 12 6 0 -1.423974 0.804112 1.004501 13 6 0 -3.034902 -0.459607 -0.480262 14 6 0 -0.808294 -2.532545 -0.929238 15 6 0 0.475835 -1.395593 0.874117 16 6 0 -3.959174 -0.888799 0.467909 17 6 0 -3.520958 -0.258237 -1.770973 18 6 0 2.648817 -0.981787 1.064802 19 6 0 -5.295034 -1.111736 0.193868 20 6 0 -4.854958 -0.468484 -2.098813 21 6 0 -3.099408 2.671298 1.364270 22 6 0 2.405626 -1.334635 2.361001 23 6 0 -5.718565 -0.891597 -1.105095 24 6 0 3.945444 -0.568348 0.497396 25 6 0 -2.664460 3.753310 -0.371645 26 6 0 5.125030 -0.624084 1.248517 27 6 0 4.006337 -0.107658 -0.821912 28 6 0 6.332211 -0.226223 0.702654 29 6 0 5.208923 0.291834 -1.378940 30 6 0 6.379058 0.234962 -0.616911 31 6 0 7.627772 0.647597 -1.187569 32 1 0 -1.534381 -2.011835 1.025343 33 1 0 -0.367374 1.031255 1.152885 34 1 0 -1.840887 0.414384 1.931307 35 1 0 -0.152128 -2.126597 -1.698667 36 1 0 -1.796693 -2.698731 -1.361657 37 1 0 -0.410310 -3.496096 -0.604021 38 1 0 -1.061907 1.216713 -1.353989 39 1 0 -2.822812 0.065059 -2.532457 40 1 0 -5.975419 -1.444190 0.967217 41 1 0 -5.224009 -0.310142 -3.104714 42 1 0 -3.501670 2.306739 2.298579 43 1 0 3.091896 -1.375228 3.193047 44 1 0 -2.689607 4.510792 -1.142062 45 1 0 5.107747 -0.987328 2.269369 46 1 0 3.094598 -0.066036 -1.404033 47 1 0 7.240192 -0.273840 1.292370 48 1 0 5.246050 0.648955 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621139 4.258392 6.295939 0.000000 5 N 5.098840 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304016 8.710257 3.123688 4.800019 7 N 5.965139 4.731235 6.519582 2.783512 1.353620 8 N 7.173624 4.977761 6.380116 4.795122 2.186329 9 N 9.344851 12.814187 15.787043 9.536459 11.060751 10 C 3.868208 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842351 12 C 3.690255 2.947929 6.374280 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907570 4.078735 6.383871 2.817899 5.030544 15 C 1.746421 4.122564 7.830926 3.028290 4.311539 16 C 5.224237 1.354168 3.585332 3.732543 3.468010 17 C 6.263105 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231394 9.970692 4.402058 5.658837 19 C 6.523391 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352578 4.138416 4.649510 21 C 5.974323 3.823180 6.096916 4.213008 1.339807 22 C 1.715954 5.987203 10.143485 5.145481 5.886047 23 C 7.484984 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611458 11.132779 5.194477 6.606806 25 C 7.101045 5.371563 6.595984 4.028464 2.091107 26 C 4.702330 8.697085 12.431400 6.561039 7.739821 27 C 4.972724 8.035815 11.077404 4.907424 6.668972 28 C 6.075434 9.970173 13.536624 7.480941 8.751628 29 C 6.288948 9.396984 12.299240 6.075923 7.816964 30 C 6.760021 10.287480 13.479583 7.274950 8.788659 31 C 8.189623 11.681931 14.744554 8.502937 10.026667 32 H 2.768345 2.316960 6.059567 3.303624 4.109159 33 H 3.302318 3.874602 7.430176 2.594447 2.073587 34 H 3.426744 2.292640 6.335064 3.354312 2.059989 35 H 4.375195 4.935861 6.942016 2.530222 5.197005 36 H 4.777785 3.898581 5.454454 3.106207 5.180179 37 H 3.805490 4.584553 7.067694 3.846046 5.941345 38 H 5.231075 4.596655 6.384624 0.976351 2.453995 39 H 6.480285 4.487371 4.492150 2.334600 3.854111 40 H 6.918761 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761303 5.444789 42 H 5.873645 3.460021 6.132814 4.887688 2.128966 43 H 2.451548 6.799495 11.102274 6.189607 6.712682 44 H 8.037829 6.371219 7.086723 4.624114 3.132391 45 H 4.431610 8.669636 12.663314 7.057688 7.992816 46 H 4.903115 7.418961 10.158648 3.976428 6.005714 47 H 6.773650 10.826333 14.527370 8.519944 9.660933 48 H 7.111388 9.874382 12.421805 6.227050 8.113345 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947732 2.248898 0.000000 9 N 7.609872 10.680569 12.642894 0.000000 10 C 3.224686 2.979997 4.502932 10.372245 0.000000 11 C 2.493754 4.459137 5.942732 10.045717 1.559517 12 C 3.568234 2.435994 3.608314 10.405376 1.545851 13 C 4.668200 3.413901 4.411651 11.817386 1.534907 14 C 3.027305 5.387651 7.030861 10.102380 2.553246 15 C 1.294894 4.904325 6.495953 8.865637 2.559134 16 C 5.508117 4.296594 4.685444 12.907895 2.568488 17 C 5.502004 3.690972 4.730439 12.220630 2.550360 18 C 1.380567 6.006303 7.749471 6.860023 4.441391 19 C 6.838261 5.214134 5.233323 14.207321 3.858552 20 C 6.834370 4.712672 5.270098 13.576141 3.841790 21 C 6.039733 2.196551 1.321868 12.233246 3.608800 22 C 2.310579 6.499939 7.949290 7.762345 4.818610 23 C 7.385860 5.360444 5.483231 14.486434 4.323989 24 C 2.459530 6.715411 8.589075 5.385711 5.549945 25 C 6.396158 1.319570 1.353749 11.705385 4.131712 26 C 3.743324 7.901474 9.662872 4.826437 6.836976 27 C 2.835623 6.502059 8.556982 4.827242 5.604631 28 C 4.877912 8.754160 10.581094 3.505928 7.933836 29 C 4.218916 7.509836 9.577910 3.506099 6.895698 30 C 5.071038 8.581754 10.544856 2.591169 7.962264 31 C 6.470540 9.713669 11.681255 1.157571 9.283565 32 H 3.325162 4.971258 6.098603 10.933562 2.140047 33 H 2.951535 2.743602 4.155592 9.429202 2.160037 34 H 4.047381 3.307180 3.916463 11.086016 2.190177 35 H 2.800500 5.296373 7.178652 9.321606 2.831435 36 H 4.063909 5.512397 6.991783 11.066403 2.771020 37 H 3.260289 6.391628 7.987810 10.147514 3.500365 38 H 3.788409 1.936382 4.070612 9.705274 1.941835 39 H 5.285135 3.541961 4.966316 11.529379 2.717360 40 H 7.564622 6.049106 5.785937 15.040513 4.718576 41 H 7.581920 5.288362 5.856417 13.996072 4.713669 42 H 6.386375 3.225862 2.150125 12.831917 4.018101 43 H 3.353033 7.361691 8.692834 7.728325 5.838061 44 H 7.104420 2.100426 2.150102 11.873722 4.966247 45 H 4.102473 8.320226 9.925697 5.627656 7.129291 46 H 2.456165 5.747407 7.888966 5.644797 4.820548 47 H 5.842586 9.707886 11.458272 3.488539 8.913246 48 H 4.847533 7.635399 9.765466 3.488565 7.219187 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075132 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818634 4.482315 17 C 3.573397 3.637195 1.393821 3.638618 4.925895 18 C 3.677313 4.447549 5.913083 4.281666 2.220235 19 C 4.428746 4.394622 2.447022 4.838481 5.817752 20 C 4.743183 4.798095 2.435651 4.690815 6.173752 21 C 4.908803 2.534343 3.634423 6.131017 5.437115 22 C 3.915862 4.591314 6.199822 4.752888 2.436931 23 C 5.063108 5.076351 2.789100 5.180193 6.522414 24 C 4.944726 5.565201 7.049317 5.337732 3.586703 25 C 5.647762 3.482865 4.230567 6.577860 6.158294 26 C 6.169476 6.707365 8.342675 6.602210 4.727623 27 C 5.224438 5.801326 7.058303 5.391870 4.123073 28 C 7.360379 7.830142 9.444394 7.679128 5.974443 29 C 6.585159 7.066721 8.326640 6.662301 5.506887 30 C 7.541998 7.990007 9.440537 7.708091 6.303167 31 C 8.921023 9.314707 10.743314 9.019270 7.718508 32 H 1.092440 2.818188 2.632075 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150942 2.584242 34 H 2.763594 1.088427 2.829346 4.234780 3.124239 35 H 2.166123 4.184945 3.545948 1.089664 2.747349 36 H 2.173305 4.243529 2.706232 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717031 38 H 3.226266 2.421530 2.732427 3.781755 3.762081 39 H 3.769772 3.874664 2.128794 3.657341 4.961787 40 H 5.135174 5.076603 3.422168 5.610725 6.452109 41 H 5.629616 5.706792 3.420859 5.400955 7.035448 42 H 5.100017 2.872167 3.948734 6.410285 5.617553 43 H 4.949695 5.471046 7.202029 5.791727 3.495944 44 H 6.495764 4.466434 5.026139 7.293369 6.997885 45 H 6.352797 6.890032 8.610557 6.900603 4.854690 46 H 4.573728 5.193812 6.211201 4.641299 3.716935 47 H 8.298168 8.735710 10.428533 8.649591 6.869483 48 H 7.048107 7.490979 8.572898 6.996060 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635546 6.828709 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770538 4.311569 6.817390 4.527909 4.993309 22 C 6.655317 7.304536 1.365201 8.002894 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911166 7.809535 1.474491 9.261416 9.175912 25 C 4.891862 4.334077 7.260539 5.559532 5.060133 26 C 9.121523 9.165385 2.508652 10.484647 10.527536 27 C 8.106983 7.588383 2.483274 9.410392 8.960091 28 C 10.315363 10.158976 3.777489 11.672010 11.535150 29 C 9.426492 8.755975 3.761400 10.713395 10.118202 30 C 10.455559 9.979249 4.268880 11.779447 11.353149 31 C 11.805017 11.200672 5.702460 13.114973 12.565610 32 H 2.729754 3.852399 4.308329 3.955254 4.813369 33 H 4.129991 4.489636 3.627327 5.458384 5.741182 34 H 2.885647 4.120915 4.780958 4.156786 5.109399 35 H 4.551899 3.852922 4.097883 5.573249 5.002606 36 H 3.361471 3.016063 5.347725 4.144466 3.856214 37 H 4.532269 4.639143 4.297089 5.493844 5.581733 38 H 4.018289 2.897634 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631356 3.863881 2.145305 40 H 2.150119 3.863748 8.637174 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711082 4.810481 7.082732 4.396810 5.373110 43 H 7.574997 8.343801 2.209195 8.910954 9.590541 44 H 5.775759 4.881630 7.971037 6.339226 5.513375 45 H 9.244675 9.555653 2.738129 10.608536 10.890626 46 H 7.344168 6.628511 2.670668 8.604225 7.990002 47 H 11.246497 11.188685 4.651205 12.611132 12.563068 48 H 9.763958 8.836351 4.628265 10.997768 10.167139 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064777 8.843788 0.000000 24 C 7.802354 2.535992 9.801303 0.000000 25 C 2.091251 7.685071 5.607198 7.944986 0.000000 26 C 8.860832 3.022857 11.099307 1.399540 9.080895 27 C 7.936851 3.768113 9.760557 1.398756 7.720709 28 C 9.888823 4.404176 12.203766 2.419884 9.896004 29 C 9.067272 4.948841 10.994794 2.420110 8.659482 30 C 9.985096 5.207663 12.159767 2.794542 9.706912 31 C 11.210693 6.617582 13.435052 4.228139 10.781522 32 H 4.949335 4.215002 4.827121 5.691298 6.038671 33 H 3.193499 3.840118 6.118095 4.646375 3.874323 34 H 2.645576 4.612654 5.095264 6.041812 4.138875 35 H 6.409980 4.863149 5.732606 4.903156 6.530398 36 H 6.161571 5.777406 4.325811 6.400527 6.584981 37 H 7.010148 4.625231 5.933976 5.362595 7.595333 38 H 3.695424 5.686327 5.117752 5.629178 3.157135 39 H 4.696112 7.296687 3.367186 7.442480 4.277544 40 H 5.036500 8.496855 2.160049 9.970524 6.306267 41 H 5.777086 9.441131 2.140363 9.854986 5.525631 42 H 1.080579 6.939715 5.170008 8.183514 3.150172 43 H 7.619124 1.079313 9.814895 2.940430 8.493796 44 H 3.135821 8.508928 6.193687 8.515245 1.080719 45 H 9.031177 2.725890 11.340424 2.160180 9.479231 46 H 7.315888 4.032308 8.856791 2.142823 6.987129 47 H 10.751109 5.063624 13.193137 3.402070 10.820768 48 H 9.376474 5.889392 11.147959 3.402579 8.736926 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143110 8.073154 7.520613 8.388541 33 H 5.737229 4.932169 6.831428 6.168628 7.020014 34 H 7.075918 6.484039 8.289722 7.789260 8.607735 35 H 6.228310 4.705066 7.171083 5.889984 7.028766 36 H 7.682931 6.378098 8.743784 7.617246 8.718033 37 H 6.505409 5.570975 7.606646 6.820901 7.747030 38 H 6.959868 5.265374 7.809279 6.338717 7.541557 39 H 8.828300 7.042235 9.714177 8.117315 9.400670 40 H 11.134257 10.228526 12.370578 11.558881 12.568298 41 H 11.231731 9.510597 12.167552 10.591824 11.879287 42 H 9.171276 8.481564 10.279499 9.667389 10.508145 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651444 8.140530 10.355457 8.957818 10.039880 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339500 3.261682 0.000000 34 H 9.971823 2.607921 1.776995 0.000000 35 H 8.275519 3.056800 4.260247 4.741856 0.000000 36 H 10.002437 2.497680 4.720028 4.531782 1.773557 37 H 9.062090 2.474145 4.856487 4.875069 1.772128 38 H 8.709885 4.038313 2.607909 3.470405 3.481985 39 H 10.552856 4.316420 4.532600 4.583819 3.554027 40 H 13.930738 4.477545 6.132900 4.634449 6.440755 41 H 13.029235 5.793659 6.596469 6.109989 5.567805 42 H 11.780087 4.913393 3.572574 2.544425 6.844843 43 H 6.622369 5.148461 4.681877 5.396948 5.917527 44 H 11.017016 6.969709 4.771449 5.191000 7.127660 45 H 4.579729 6.834844 5.941226 7.096661 6.686519 46 H 4.594104 5.578122 4.441523 5.976145 3.856676 47 H 2.673828 8.949026 7.719960 9.129506 8.186905 48 H 2.673286 8.049717 6.655148 8.309857 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983801 4.816389 0.000000 39 H 3.172101 4.713901 2.411614 0.000000 40 H 4.945632 6.135922 6.050702 4.946158 0.000000 41 H 4.526599 6.290904 4.766489 2.496798 4.293170 42 H 6.431097 7.187106 4.525688 5.368882 4.686302 43 H 6.811409 5.584018 6.681899 8.357009 9.336770 44 H 7.267925 8.342358 3.680390 4.659988 7.120915 45 H 7.986523 6.708147 7.486732 9.330532 11.168746 46 H 5.554962 4.968874 4.350228 6.025468 9.475618 47 H 9.725700 8.515246 8.840238 10.770710 13.271315 48 H 7.866937 7.239276 6.419513 8.091019 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485728 7.604740 0.000000 44 H 5.789352 4.165970 9.320095 0.000000 45 H 11.665528 9.218123 2.251067 10.132419 0.000000 46 H 8.494181 7.927808 4.779868 7.380583 4.288990 47 H 13.217109 11.093216 4.694038 11.288050 2.451717 48 H 10.537380 10.067893 6.327535 8.914867 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712834971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000703 -0.000003649 -0.000002492 2 9 0.000000511 -0.000002524 -0.000000503 3 9 -0.000000297 0.000001715 0.000000524 4 8 -0.000000375 0.000001684 0.000000703 5 7 0.000000134 -0.000001113 0.000003488 6 7 0.000000127 -0.000000196 -0.000001598 7 7 -0.000000245 0.000000459 0.000004232 8 7 0.000000162 -0.000001065 0.000006246 9 7 -0.000000517 0.000002578 -0.000000789 10 6 0.000000050 0.000000136 0.000000238 11 6 0.000000111 -0.000000385 -0.000001762 12 6 0.000000251 -0.000001456 0.000001598 13 6 -0.000000059 0.000000549 0.000000216 14 6 -0.000000143 0.000001206 -0.000003178 15 6 0.000000408 -0.000001206 -0.000001942 16 6 0.000000103 -0.000000855 0.000000151 17 6 -0.000000482 0.000002281 0.000000639 18 6 0.000000129 -0.000001394 -0.000002146 19 6 0.000000097 -0.000000439 0.000000047 20 6 -0.000000558 0.000002696 0.000000798 21 6 0.000000262 -0.000001943 0.000004650 22 6 0.000000732 -0.000003253 -0.000002313 23 6 -0.000000334 0.000001329 0.000000280 24 6 0.000000177 -0.000000603 -0.000001725 25 6 -0.000000250 0.000000348 0.000006082 26 6 0.000000358 -0.000001578 -0.000002093 27 6 -0.000000231 0.000001176 -0.000001099 28 6 0.000000175 -0.000000759 -0.000001781 29 6 -0.000000414 0.000002003 -0.000000890 30 6 -0.000000205 0.000001054 -0.000001270 31 6 -0.000000203 0.000001833 -0.000001096 32 1 0.000000322 -0.000001498 -0.000002230 33 1 0.000000280 -0.000001638 0.000001638 34 1 0.000000498 -0.000002759 0.000001177 35 1 -0.000000379 0.000002305 -0.000002754 36 1 -0.000000274 0.000001796 -0.000003122 37 1 -0.000000059 0.000000790 -0.000004577 38 1 -0.000000389 0.000001806 0.000002096 39 1 -0.000000660 0.000003345 0.000000971 40 1 0.000000291 -0.000001534 -0.000000273 41 1 -0.000000815 0.000004078 0.000001100 42 1 0.000000540 -0.000003310 0.000004265 43 1 0.000000920 -0.000004350 -0.000002580 44 1 -0.000000437 0.000001452 0.000007038 45 1 0.000000629 -0.000002957 -0.000002594 46 1 -0.000000355 0.000001939 -0.000000800 47 1 0.000000358 -0.000001513 -0.000002172 48 1 -0.000000647 0.000003417 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007038 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000092 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 4.91D-11 DEPred=-3.95D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.22795793D-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: 0.47215 0.52785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R45 2.61581 0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 -0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 -0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 0.00000 1.97317 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 -0.00000 0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 -0.00000 0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11237 0.00000 -0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 0.00000 -0.00000 1.92522 A31 1.93319 0.00000 -0.00000 0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 0.00000 0.00000 -0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 0.00000 1.88981 A36 1.98291 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.575035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737054 2.564740 2 9 0 -3.544779 -1.107364 1.738457 3 9 0 -7.011338 -1.099634 -1.401428 4 8 0 -0.866041 0.263494 -1.274684 5 7 0 -2.120269 2.042331 0.700337 6 7 0 1.542527 -1.025595 0.240072 7 7 0 -1.828658 2.733633 -0.426318 8 7 0 -3.467611 3.764072 0.718046 9 7 0 8.636038 0.981133 -1.648129 10 6 0 -1.556167 -0.220554 -0.145396 11 6 0 -0.890702 -1.571302 0.260470 12 6 0 -1.423964 0.804108 1.004494 13 6 0 -3.034903 -0.459608 -0.480261 14 6 0 -0.808298 -2.532553 -0.929245 15 6 0 0.475833 -1.395605 0.874112 16 6 0 -3.959173 -0.888794 0.467915 17 6 0 -3.520963 -0.258239 -1.770971 18 6 0 2.648814 -0.981796 1.064799 19 6 0 -5.295035 -1.111724 0.193880 20 6 0 -4.854967 -0.468479 -2.098805 21 6 0 -3.099392 2.671299 1.364264 22 6 0 2.405624 -1.334655 2.360996 23 6 0 -5.718571 -0.891586 -1.105082 24 6 0 3.945441 -0.568350 0.497398 25 6 0 -2.664445 3.753307 -0.371653 26 6 0 5.125024 -0.624072 1.248523 27 6 0 4.006335 -0.107665 -0.821912 28 6 0 6.332204 -0.226203 0.702664 29 6 0 5.208920 0.291835 -1.378937 30 6 0 6.379052 0.234978 -0.616903 31 6 0 7.627764 0.647621 -1.187557 32 1 0 -1.534385 -2.011842 1.025336 33 1 0 -0.367363 1.031246 1.152873 34 1 0 -1.840874 0.414382 1.931301 35 1 0 -0.152129 -2.126606 -1.698672 36 1 0 -1.796697 -2.698734 -1.361666 37 1 0 -0.410319 -3.496106 -0.604027 38 1 0 -1.061904 1.216704 -1.353998 39 1 0 -2.822819 0.065052 -2.532458 40 1 0 -5.975419 -1.444173 0.967232 41 1 0 -5.224020 -0.310137 -3.104704 42 1 0 -3.501653 2.306742 2.298574 43 1 0 3.091894 -1.375254 3.193042 44 1 0 -2.689591 4.510788 -1.142071 45 1 0 5.107740 -0.987311 2.269377 46 1 0 3.094598 -0.066053 -1.404037 47 1 0 7.240183 -0.273808 1.292384 48 1 0 5.246048 0.648952 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621146 4.258392 6.295939 0.000000 5 N 5.098848 3.609363 6.181578 2.939057 0.000000 6 N 2.557018 5.304010 8.710258 3.123689 4.800009 7 N 5.965148 4.731234 6.519581 2.783512 1.353620 8 N 7.173631 4.977758 6.380109 4.795121 2.186329 9 N 9.344852 12.814175 15.787045 9.536455 11.060722 10 C 3.868212 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359761 2.392442 3.842351 12 C 3.690262 2.947929 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913772 14 C 3.907566 4.078741 6.383879 2.817896 5.030543 15 C 1.746420 4.122560 7.830926 3.028293 4.311537 16 C 5.224234 1.354168 3.585332 3.732543 3.468008 17 C 6.263106 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231387 9.970692 4.402061 5.658828 19 C 6.523387 2.334337 2.343256 4.864555 4.503743 20 C 7.400925 4.104795 2.352578 4.138416 4.649509 21 C 5.974329 3.823177 6.096909 4.213007 1.339807 22 C 1.715954 5.987196 10.143482 5.145487 5.886045 23 C 7.484981 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611450 11.132780 5.194478 6.606790 25 C 7.101054 5.371562 6.595980 4.028463 2.091107 26 C 4.702330 8.697074 12.431399 6.561038 7.739799 27 C 4.972724 8.035808 11.077407 4.907424 6.668958 28 C 6.075434 9.970161 13.536624 7.480939 8.751603 29 C 6.288948 9.396976 12.299243 6.075922 7.816945 30 C 6.760021 10.287470 13.479584 7.274948 8.788635 31 C 8.189623 11.681920 14.744556 8.502933 10.026640 32 H 2.768344 2.316961 6.059564 3.303623 4.109161 33 H 3.302329 3.874602 7.430175 2.594447 2.073587 34 H 3.426748 2.292639 6.335063 3.354312 2.059989 35 H 4.375190 4.935867 6.942029 2.530221 5.197005 36 H 4.777782 3.898591 5.454464 3.106200 5.180179 37 H 3.805484 4.584557 7.067700 3.846044 5.941345 38 H 5.231083 4.596655 6.384624 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334600 3.854111 40 H 6.918756 2.572204 2.608139 5.835071 5.204721 41 H 8.358691 5.187642 2.592095 4.761303 5.444788 42 H 5.873650 3.460016 6.132805 4.887687 2.128966 43 H 2.451548 6.799487 11.102271 6.189614 6.712683 44 H 8.037838 6.371218 7.086719 4.624114 3.132391 45 H 4.431611 8.669624 12.663312 7.057687 7.992793 46 H 4.903115 7.418957 10.158653 3.976430 6.005706 47 H 6.773650 10.826320 14.527368 8.519941 9.660904 48 H 7.111388 9.874375 12.421810 6.227048 8.113328 6 7 8 9 10 6 N 0.000000 7 N 5.093206 0.000000 8 N 6.947722 2.248898 0.000000 9 N 7.609872 10.680540 12.642858 0.000000 10 C 3.224683 2.979997 4.502931 10.372237 0.000000 11 C 2.493755 4.459137 5.942731 10.045717 1.559517 12 C 3.568223 2.435994 3.608314 10.405353 1.545851 13 C 4.668199 3.413902 4.411649 11.817382 1.534907 14 C 3.027309 5.387650 7.030860 10.102388 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508114 4.296594 4.685441 12.907889 2.568488 17 C 5.502005 3.690973 4.730437 12.220631 2.550360 18 C 1.380567 6.006297 7.749462 6.860023 4.441389 19 C 6.838260 5.214133 5.233318 14.207316 3.858552 20 C 6.834372 4.712672 5.270094 13.576144 3.841790 21 C 6.039722 2.196551 1.321868 12.233212 3.608798 22 C 2.310578 6.499940 7.949289 7.762345 4.818611 23 C 7.385861 5.360443 5.483225 14.486434 4.323990 24 C 2.459529 6.715397 8.589057 5.385711 5.549941 25 C 6.396149 1.319570 1.353749 11.705351 4.131712 26 C 3.743325 7.901454 9.662846 4.826437 6.836970 27 C 2.835622 6.502046 8.556967 4.827242 5.604627 28 C 4.877912 8.754136 10.581064 3.505928 7.933829 29 C 4.218916 7.509817 9.577889 3.506099 6.895692 30 C 5.071038 8.581731 10.544827 2.591169 7.962257 31 C 6.470540 9.713642 11.681222 1.157571 9.283557 32 H 3.325163 4.971259 6.098603 10.933563 2.140047 33 H 2.951521 2.743601 4.155593 9.429175 2.160037 34 H 4.047368 3.307180 3.916463 11.085992 2.190176 35 H 2.800502 5.296372 7.178651 9.321613 2.831436 36 H 4.063911 5.512395 6.991782 11.066410 2.771018 37 H 3.260297 6.391628 7.987809 10.147531 3.500365 38 H 3.788406 1.936382 4.070612 9.705261 1.941836 39 H 5.285137 3.541963 4.966314 11.529382 2.717360 40 H 7.564620 6.049105 5.785931 15.040508 4.718577 41 H 7.581924 5.288362 5.856413 13.996078 4.713669 42 H 6.386364 3.225862 2.150125 12.831883 4.018100 43 H 3.353033 7.361695 8.692835 7.728325 5.838063 44 H 7.104412 2.100426 2.150102 11.873687 4.966247 45 H 4.102474 8.320205 9.925670 5.627656 7.129285 46 H 2.456163 5.747401 7.888959 5.644797 4.820546 47 H 5.842587 9.707858 11.458237 3.488538 8.913238 48 H 4.847532 7.635382 9.765447 3.488565 7.219182 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447540 5.913081 4.281668 2.220235 19 C 4.428747 4.394621 2.447022 4.838489 5.817751 20 C 4.743184 4.798095 2.435651 4.690821 6.173753 21 C 4.908802 2.534343 3.634420 6.131017 5.437113 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180200 6.522414 24 C 4.944726 5.565186 7.049315 5.337736 3.586703 25 C 5.647761 3.482865 4.230567 6.577859 6.158293 26 C 6.169477 6.707346 8.342671 6.602218 4.727623 27 C 5.224438 5.801313 7.058301 5.391872 4.123073 28 C 7.360380 7.830120 9.444389 7.679137 5.974444 29 C 6.585159 7.066705 8.326638 6.662304 5.506886 30 C 7.541999 7.989987 9.440533 7.708098 6.303167 31 C 8.921023 9.314685 10.743310 9.019278 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124234 35 H 2.166123 4.184944 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781753 3.762083 39 H 3.769772 3.874665 2.128794 3.657341 4.961789 40 H 5.135175 5.076602 3.422168 5.610734 6.452107 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100016 2.872167 3.948731 6.410285 5.617549 43 H 4.949695 5.471045 7.202028 5.791725 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997885 45 H 6.352799 6.890013 8.610553 6.900613 4.854692 46 H 4.573726 5.193804 6.211202 4.641297 3.716934 47 H 8.298169 8.735687 10.428527 8.649601 6.869483 48 H 7.048105 7.490964 8.572897 6.996062 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770533 4.311567 6.817379 4.527903 4.993305 22 C 6.655313 7.304537 1.365202 8.002889 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911161 7.809536 1.474491 9.261413 9.175915 25 C 4.891860 4.334076 7.260532 5.559529 5.060131 26 C 9.121516 9.165385 2.508652 10.484642 10.527537 27 C 8.106980 7.588386 2.483274 9.410390 8.960095 28 C 10.315356 10.158977 3.777489 11.672005 11.535151 29 C 9.426488 8.755977 3.761400 10.713394 10.118206 30 C 10.455553 9.979251 4.268880 11.779443 11.353152 31 C 11.805010 11.200673 5.702460 13.114969 12.565613 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627316 5.458383 5.741182 34 H 2.885647 4.120915 4.780946 4.156785 5.109398 35 H 4.551907 3.852930 4.097883 5.573260 5.002617 36 H 3.361481 3.016064 5.347726 4.144478 3.856218 37 H 4.532273 4.639144 4.297095 5.493850 5.581736 38 H 4.018290 2.897636 4.945040 5.073155 4.216859 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711076 4.810478 7.082720 4.396802 5.373105 43 H 7.574992 8.343802 2.209195 8.910948 9.590541 44 H 5.775758 4.881630 7.971031 6.339223 5.513374 45 H 9.244668 9.555652 2.738130 10.608529 10.890626 46 H 7.344167 6.628516 2.670667 8.604226 7.990008 47 H 11.246489 11.188684 4.651205 12.611126 12.563068 48 H 9.763955 8.836355 4.628265 10.997767 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064772 8.843786 0.000000 24 C 7.802337 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607195 7.944971 0.000000 26 C 8.860806 3.022856 11.099305 1.399540 9.080873 27 C 7.936836 3.768114 9.760559 1.398756 7.720695 28 C 9.888793 4.404176 12.203764 2.419884 9.895976 29 C 9.067252 4.948842 10.994796 2.420110 8.659462 30 C 9.985068 5.207663 12.159768 2.794542 9.706885 31 C 11.210662 6.617582 13.435052 4.228140 10.781491 32 H 4.949336 4.215001 4.827118 5.691298 6.038672 33 H 3.193500 3.840118 6.118094 4.646357 3.874323 34 H 2.645576 4.612647 5.095263 6.041795 4.138875 35 H 6.409979 4.863146 5.732617 4.903159 6.530398 36 H 6.161571 5.777406 4.325820 6.400531 6.584979 37 H 7.010147 4.625231 5.933981 5.362605 7.595333 38 H 3.695423 5.686331 5.117752 5.629173 3.157134 39 H 4.696111 7.296690 3.367186 7.442484 4.277545 40 H 5.036494 8.496849 2.160048 9.970520 6.306264 41 H 5.777083 9.441133 2.140363 9.854990 5.525629 42 H 1.080579 6.939711 5.170000 8.183495 3.150172 43 H 7.619124 1.079313 9.814892 2.940430 8.493799 44 H 3.135821 8.508931 6.193685 8.515231 1.080719 45 H 9.031150 2.725889 11.340421 2.160181 9.479207 46 H 7.315880 4.032308 8.856795 2.142823 6.987124 47 H 10.751076 5.063624 13.193134 3.402070 10.820736 48 H 9.376456 5.889393 11.147962 3.402579 8.736908 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388541 33 H 5.737207 4.932152 6.831402 6.168607 7.019990 34 H 7.075897 6.484024 8.289699 7.789242 8.607713 35 H 6.228316 4.705067 7.171089 5.889986 7.028771 36 H 7.682937 6.378099 8.743792 7.617248 8.718039 37 H 6.505424 5.570982 7.606663 6.820911 7.747045 38 H 6.959861 5.265369 7.809269 6.338710 7.541547 39 H 8.828303 7.042240 9.714180 8.117319 9.400673 40 H 11.134250 10.228523 12.370571 11.558878 12.568292 41 H 11.231735 9.510604 12.167556 10.591831 11.879293 42 H 9.171250 8.481549 10.279469 9.667368 10.508118 43 H 2.911879 4.308461 4.245222 5.306974 5.283363 44 H 9.651422 8.140518 10.355429 8.957798 10.039853 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339474 3.261685 0.000000 34 H 9.971800 2.607924 1.776995 0.000000 35 H 8.275525 3.056800 4.260243 4.741855 0.000000 36 H 10.002443 2.497681 4.720027 4.531785 1.773557 37 H 9.062106 2.474144 4.856487 4.875069 1.772128 38 H 8.709874 4.038313 2.607908 3.470405 3.481984 39 H 10.552859 4.316417 4.532600 4.583819 3.554033 40 H 13.930732 4.477545 6.132899 4.634448 6.440766 41 H 13.029241 5.793655 6.596468 6.109988 5.567815 42 H 11.780056 4.913394 3.572575 2.544425 6.844842 43 H 6.622370 5.148461 4.681879 5.396943 5.917523 44 H 11.016985 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834846 5.941204 7.096639 6.686526 46 H 4.594104 5.578120 4.441511 5.976135 3.856673 47 H 2.673828 8.949028 7.719934 9.129481 8.186913 48 H 2.673286 8.049716 6.655129 8.309840 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172096 4.713900 2.411615 0.000000 40 H 4.945645 6.135929 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766490 2.496798 4.293169 42 H 6.431098 7.187105 4.525687 5.368879 4.686294 43 H 6.811408 5.584016 6.681905 8.357013 9.336763 44 H 7.267922 8.342358 3.680390 4.659989 7.120912 45 H 7.986532 6.708165 7.486725 9.330534 11.168738 46 H 5.554958 4.968875 4.350227 6.025475 9.475618 47 H 9.725710 8.515265 8.840227 10.770712 13.271307 48 H 7.866937 7.239284 6.419506 8.091024 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245801 0.000000 43 H 10.485729 7.604737 0.000000 44 H 5.789351 4.165970 9.320100 0.000000 45 H 11.665530 9.218095 2.251064 10.132396 0.000000 46 H 8.494189 7.927800 4.779869 7.380579 4.288990 47 H 13.217112 11.093182 4.694037 11.288018 2.451717 48 H 10.537388 10.067874 6.327536 8.914849 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717668429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2801 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2828 2638. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000733 -0.000003445 -0.000002468 2 9 0.000000494 -0.000002534 -0.000000501 3 9 -0.000000341 0.000001654 0.000000458 4 8 -0.000000319 0.000001721 0.000000716 5 7 0.000000196 -0.000001094 0.000003433 6 7 -0.000000016 -0.000000320 -0.000001694 7 7 -0.000000246 0.000000486 0.000004433 8 7 0.000000057 -0.000001090 0.000006178 9 7 -0.000000428 0.000002485 -0.000000863 10 6 -0.000000043 0.000000154 0.000000240 11 6 0.000000176 -0.000000449 -0.000001804 12 6 0.000000222 -0.000001438 0.000001615 13 6 -0.000000137 0.000000531 0.000000325 14 6 -0.000000167 0.000001226 -0.000003151 15 6 0.000000368 -0.000001264 -0.000001966 16 6 0.000000216 -0.000000802 0.000000008 17 6 -0.000000481 0.000002324 0.000000688 18 6 0.000000312 -0.000001451 -0.000001926 19 6 0.000000101 -0.000000490 0.000000019 20 6 -0.000000524 0.000002715 0.000000752 21 6 0.000000285 -0.000002016 0.000004608 22 6 0.000000658 -0.000003196 -0.000002332 23 6 -0.000000280 0.000001306 0.000000394 24 6 0.000000158 -0.000000574 -0.000001694 25 6 -0.000000191 0.000000402 0.000006021 26 6 0.000000408 -0.000001596 -0.000002082 27 6 -0.000000207 0.000001293 -0.000001149 28 6 0.000000198 -0.000000803 -0.000001958 29 6 -0.000000314 0.000002049 -0.000000833 30 6 -0.000000121 0.000001020 -0.000001288 31 6 -0.000000468 0.000001840 -0.000000951 32 1 0.000000325 -0.000001488 -0.000002236 33 1 0.000000269 -0.000001634 0.000001632 34 1 0.000000499 -0.000002757 0.000001198 35 1 -0.000000386 0.000002305 -0.000002769 36 1 -0.000000285 0.000001785 -0.000003119 37 1 -0.000000045 0.000000795 -0.000004586 38 1 -0.000000400 0.000001790 0.000002075 39 1 -0.000000683 0.000003384 0.000000966 40 1 0.000000308 -0.000001571 -0.000000266 41 1 -0.000000811 0.000004078 0.000001095 42 1 0.000000526 -0.000003320 0.000004268 43 1 0.000000905 -0.000004322 -0.000002588 44 1 -0.000000452 0.000001457 0.000007059 45 1 0.000000639 -0.000003008 -0.000002609 46 1 -0.000000383 0.000002026 -0.000000787 47 1 0.000000352 -0.000001613 -0.000002190 48 1 -0.000000673 0.000003452 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007059 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 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= -2.27D-11 DEPred=-2.58D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.73779202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65927 0.34073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.447908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737046 2.564743 2 9 0 -3.544781 -1.107371 1.738454 3 9 0 -7.011335 -1.099644 -1.401435 4 8 0 -0.866042 0.263497 -1.274681 5 7 0 -2.120273 2.042332 0.700338 6 7 0 1.542527 -1.025592 0.240073 7 7 0 -1.828663 2.733632 -0.426318 8 7 0 -3.467608 3.764078 0.718051 9 7 0 8.636040 0.981121 -1.648134 10 6 0 -1.556169 -0.220552 -0.145394 11 6 0 -0.890701 -1.571300 0.260471 12 6 0 -1.423969 0.804109 1.004496 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808297 -2.532551 -0.929243 15 6 0 0.475833 -1.395601 0.874114 16 6 0 -3.959173 -0.888799 0.467912 17 6 0 -3.520963 -0.258238 -1.770972 18 6 0 2.648814 -0.981792 1.064800 19 6 0 -5.295035 -1.111733 0.193876 20 6 0 -4.854965 -0.468482 -2.098808 21 6 0 -3.099391 2.671304 1.364269 22 6 0 2.405624 -1.334648 2.360997 23 6 0 -5.718570 -0.891593 -1.105087 24 6 0 3.945441 -0.568349 0.497398 25 6 0 -2.664445 3.753311 -0.371650 26 6 0 5.125025 -0.624075 1.248522 27 6 0 4.006335 -0.107662 -0.821912 28 6 0 6.332206 -0.226208 0.702661 29 6 0 5.208920 0.291835 -1.378938 30 6 0 6.379053 0.234973 -0.616905 31 6 0 7.627766 0.647613 -1.187560 32 1 0 -1.534384 -2.011840 1.025338 33 1 0 -0.367368 1.031247 1.152878 34 1 0 -1.840881 0.414382 1.931302 35 1 0 -0.152129 -2.126603 -1.698671 36 1 0 -1.796696 -2.698733 -1.361664 37 1 0 -0.410316 -3.496103 -0.604025 38 1 0 -1.061907 1.216706 -1.353996 39 1 0 -2.822818 0.065056 -2.532458 40 1 0 -5.975418 -1.444185 0.967226 41 1 0 -5.224018 -0.310139 -3.104707 42 1 0 -3.501650 2.306750 2.298580 43 1 0 3.091894 -1.375245 3.193043 44 1 0 -2.689592 4.510791 -1.142069 45 1 0 5.107741 -0.987316 2.269375 46 1 0 3.094597 -0.066047 -1.404036 47 1 0 7.240185 -0.273818 1.292379 48 1 0 5.246048 0.648954 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621144 4.258393 6.295939 0.000000 5 N 5.098845 3.609368 6.181582 2.939057 0.000000 6 N 2.557018 5.304011 8.710257 3.123688 4.800011 7 N 5.965145 4.731237 6.519582 2.783510 1.353620 8 N 7.173628 4.977770 6.380127 4.795123 2.186329 9 N 9.344851 12.814179 15.787045 9.536457 11.060730 10 C 3.868210 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359760 2.392442 3.842352 12 C 3.690260 2.947930 6.374280 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913774 14 C 3.907567 4.078737 6.383876 2.817897 5.030544 15 C 1.746420 4.122560 7.830926 3.028292 4.311537 16 C 5.224234 1.354168 3.585332 3.732543 3.468012 17 C 6.263106 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231388 9.970691 4.402060 5.658830 19 C 6.523387 2.334337 2.343256 4.864555 4.503748 20 C 7.400925 4.104795 2.352578 4.138416 4.649511 21 C 5.974326 3.823189 6.096924 4.213009 1.339807 22 C 1.715954 5.987198 10.143483 5.145485 5.886045 23 C 7.484982 3.585755 1.342516 4.990994 4.981488 24 C 3.981276 7.611452 11.132780 5.194478 6.606794 25 C 7.101051 5.371569 6.595989 4.028464 2.091107 26 C 4.702330 8.697077 12.431399 6.561038 7.739805 27 C 4.972724 8.035810 11.077406 4.907424 6.668961 28 C 6.075434 9.970165 13.536624 7.480940 8.751610 29 C 6.288948 9.396978 12.299242 6.075923 7.816950 30 C 6.760021 10.287473 13.479584 7.274949 8.788642 31 C 8.189623 11.681924 14.744556 8.502935 10.026648 32 H 2.768344 2.316958 6.059565 3.303623 4.109161 33 H 3.302324 3.874602 7.430176 2.594448 2.073587 34 H 3.426748 2.292640 6.335062 3.354312 2.059989 35 H 4.375192 4.935864 6.942024 2.530221 5.197005 36 H 4.777783 3.898585 5.454460 3.106202 5.180179 37 H 3.805486 4.584553 7.067696 3.846044 5.941345 38 H 5.231081 4.596656 6.384624 0.976351 2.453994 39 H 6.480287 4.487371 4.492150 2.334600 3.854110 40 H 6.918757 2.572204 2.608139 5.835071 5.204727 41 H 8.358692 5.187642 2.592095 4.761303 5.444789 42 H 5.873647 3.460032 6.132824 4.887690 2.128966 43 H 2.451548 6.799489 11.102272 6.189612 6.712682 44 H 8.037834 6.371224 7.086728 4.624114 3.132391 45 H 4.431610 8.669627 12.663312 7.057687 7.992799 46 H 4.903115 7.418958 10.158651 3.976429 6.005707 47 H 6.773650 10.826324 14.527369 8.519942 9.660913 48 H 7.111388 9.874378 12.421809 6.227049 8.113332 6 7 8 9 10 6 N 0.000000 7 N 5.093207 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609872 10.680549 12.642863 0.000000 10 C 3.224684 2.979996 4.502935 10.372240 0.000000 11 C 2.493755 4.459136 5.942734 10.045717 1.559517 12 C 3.568226 2.435994 3.608315 10.405362 1.545851 13 C 4.668199 3.413901 4.411658 11.817384 1.534907 14 C 3.027308 5.387649 7.030864 10.102385 2.553246 15 C 1.294894 4.904324 6.495951 8.865637 2.559134 16 C 5.508115 4.296595 4.685453 12.907891 2.568488 17 C 5.502005 3.690970 4.730445 12.220631 2.550360 18 C 1.380567 6.006298 7.749461 6.860023 4.441389 19 C 6.838260 5.214135 5.233334 14.207318 3.858552 20 C 6.834371 4.712670 5.270106 13.576144 3.841790 21 C 6.039723 2.196551 1.321868 12.233218 3.608802 22 C 2.310579 6.499940 7.949285 7.762345 4.818611 23 C 7.385860 5.360444 5.483241 14.486434 4.323990 24 C 2.459530 6.715401 8.589058 5.385711 5.549942 25 C 6.396149 1.319570 1.353749 11.705358 4.131713 26 C 3.743325 7.901460 9.662848 4.826437 6.836972 27 C 2.835623 6.502049 8.556967 4.827242 5.604629 28 C 4.877912 8.754143 10.581067 3.505928 7.933831 29 C 4.218916 7.509823 9.577890 3.506099 6.895695 30 C 5.071038 8.581738 10.544830 2.591169 7.962259 31 C 6.470540 9.713651 11.681226 1.157571 9.283560 32 H 3.325163 4.971259 6.098607 10.933563 2.140047 33 H 2.951524 2.743603 4.155590 9.429185 2.160037 34 H 4.047373 3.307180 3.916463 11.086002 2.190176 35 H 2.800502 5.296370 7.178655 9.321610 2.831435 36 H 4.063910 5.512394 6.991788 11.066407 2.771019 37 H 3.260295 6.391627 7.987813 10.147525 3.500365 38 H 3.788407 1.936380 4.070613 9.705266 1.941835 39 H 5.285137 3.541958 4.966319 11.529382 2.717360 40 H 7.564619 6.049108 5.785949 15.040510 4.718577 41 H 7.581923 5.288360 5.856424 13.996077 4.713669 42 H 6.386366 3.225862 2.150125 12.831888 4.018105 43 H 3.353033 7.361694 8.692831 7.728325 5.838062 44 H 7.104412 2.100426 2.150102 11.873694 4.966248 45 H 4.102474 8.320211 9.925673 5.627656 7.129287 46 H 2.456164 5.747401 7.888957 5.644797 4.820547 47 H 5.842587 9.707867 11.458241 3.488538 8.913241 48 H 4.847532 7.635386 9.765448 3.488565 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150295 3.095339 1.391945 3.818637 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447543 5.913082 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838485 5.817751 20 C 4.743184 4.798095 2.435651 4.690819 6.173753 21 C 4.908805 2.534344 3.634428 6.131021 5.437114 22 C 3.915862 4.591313 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180197 6.522414 24 C 4.944726 5.565191 7.049316 5.337735 3.586703 25 C 5.647762 3.482865 4.230571 6.577860 6.158293 26 C 6.169477 6.707353 8.342672 6.602215 4.727623 27 C 5.224438 5.801317 7.058302 5.391872 4.123073 28 C 7.360380 7.830128 9.444391 7.679134 5.974443 29 C 6.585159 7.066711 8.326639 6.662303 5.506886 30 C 7.541999 7.989994 9.440535 7.708096 6.303167 31 C 8.921023 9.314693 10.743311 9.019275 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150940 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124237 35 H 2.166123 4.184944 3.545953 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781753 3.762083 39 H 3.769773 3.874664 2.128794 3.657343 4.961789 40 H 5.135173 5.076604 3.422168 5.610729 6.452106 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100020 2.872167 3.948741 6.410290 5.617551 43 H 4.949695 5.471046 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026142 7.293369 6.997884 45 H 6.352798 6.890019 8.610554 6.900610 4.854691 46 H 4.573727 5.193807 6.211202 4.641298 3.716935 47 H 8.298169 8.735695 10.428529 8.649597 6.869483 48 H 7.048106 7.490970 8.572898 6.996061 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770546 4.311574 6.817379 4.527918 4.993315 22 C 6.655313 7.304537 1.365202 8.002890 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809536 1.474491 9.261414 9.175914 25 C 4.891867 4.334079 7.260531 5.559538 5.060136 26 C 9.121518 9.165385 2.508652 10.484643 10.527537 27 C 8.106981 7.588386 2.483274 9.410391 8.960094 28 C 10.315358 10.158977 3.777489 11.672006 11.535151 29 C 9.426489 8.755977 3.761400 10.713394 10.118206 30 C 10.455555 9.979251 4.268880 11.779445 11.353152 31 C 11.805012 11.200674 5.702460 13.114970 12.565612 32 H 2.729752 3.852397 4.308329 3.955252 4.813367 33 H 4.129991 4.489636 3.627318 5.458384 5.741182 34 H 2.885646 4.120913 4.780951 4.156784 5.109397 35 H 4.551904 3.852929 4.097883 5.573255 5.002614 36 H 3.361476 3.016065 5.347726 4.144472 3.856217 37 H 4.532270 4.639144 4.297094 5.493846 5.581735 38 H 4.018290 2.897635 4.945040 5.073156 4.216858 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711092 4.810487 7.082720 4.396821 5.373118 43 H 7.574993 8.343802 2.209195 8.910950 9.590541 44 H 5.775764 4.881632 7.971030 6.339231 5.513379 45 H 9.244670 9.555653 2.738130 10.608531 10.890626 46 H 7.344167 6.628515 2.670667 8.604226 7.990006 47 H 11.246492 11.188685 4.651205 12.611128 12.563069 48 H 9.763956 8.836354 4.628265 10.997767 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064785 8.843786 0.000000 24 C 7.802338 2.535992 9.801303 0.000000 25 C 2.091251 7.685069 5.607204 7.944972 0.000000 26 C 8.860810 3.022856 11.099306 1.399540 9.080876 27 C 7.936837 3.768114 9.760558 1.398756 7.720696 28 C 9.888798 4.404176 12.203765 2.419884 9.895981 29 C 9.067254 4.948842 10.994796 2.420110 8.659465 30 C 9.985072 5.207663 12.159768 2.794542 9.706890 31 C 11.210667 6.617582 13.435052 4.228139 10.781497 32 H 4.949340 4.215001 4.827119 5.691298 6.038673 33 H 3.193497 3.840117 6.118095 4.646362 3.874323 34 H 2.645576 4.612651 5.095262 6.041802 4.138875 35 H 6.409982 4.863147 5.732613 4.903158 6.530399 36 H 6.161577 5.777406 4.325816 6.400530 6.584982 37 H 7.010151 4.625231 5.933978 5.362602 7.595334 38 H 3.695425 5.686330 5.117753 5.629175 3.157134 39 H 4.696115 7.296690 3.367186 7.442484 4.277545 40 H 5.036510 8.496850 2.160049 9.970521 6.306274 41 H 5.777092 9.441132 2.140363 9.854989 5.525634 42 H 1.080579 6.939709 5.170018 8.183496 3.150172 43 H 7.619120 1.079313 9.814893 2.940430 8.493796 44 H 3.135821 8.508928 6.193692 8.515232 1.080719 45 H 9.031154 2.725890 11.340422 2.160180 9.479211 46 H 7.315879 4.032308 8.856794 2.142823 6.987122 47 H 10.751081 5.063624 13.193135 3.402070 10.820742 48 H 9.376458 5.889392 11.147961 3.402579 8.736910 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737214 4.932157 6.831411 6.168615 7.019999 34 H 7.075905 6.484030 8.289708 7.789250 8.607722 35 H 6.228314 4.705067 7.171087 5.889985 7.028770 36 H 7.682935 6.378099 8.743789 7.617247 8.718037 37 H 6.505419 5.570980 7.606658 6.820908 7.747040 38 H 6.959863 5.265371 7.809272 6.338713 7.541551 39 H 8.828303 7.042239 9.714180 8.117319 9.400673 40 H 11.134251 10.228524 12.370573 11.558879 12.568294 41 H 11.231734 9.510603 12.167555 10.591830 11.879292 42 H 9.171253 8.481550 10.279472 9.667371 10.508121 43 H 2.911880 4.308461 4.245222 5.306974 5.283363 44 H 9.651425 8.140518 10.355434 8.957800 10.039857 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339484 3.261683 0.000000 34 H 9.971809 2.607924 1.776995 0.000000 35 H 8.275523 3.056800 4.260244 4.741856 0.000000 36 H 10.002441 2.497681 4.720027 4.531784 1.773557 37 H 9.062100 2.474145 4.856486 4.875069 1.772128 38 H 8.709878 4.038313 2.607910 3.470405 3.481984 39 H 10.552859 4.316419 4.532600 4.583818 3.554034 40 H 13.930734 4.477543 6.132900 4.634448 6.440761 41 H 13.029240 5.793657 6.596469 6.109987 5.567813 42 H 11.780060 4.913400 3.572571 2.544425 6.844847 43 H 6.622370 5.148461 4.681877 5.396946 5.917524 44 H 11.016991 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834845 5.941211 7.096648 6.686524 46 H 4.594104 5.578121 4.441515 5.976139 3.856674 47 H 2.673828 8.949027 7.719942 9.129491 8.186910 48 H 2.673286 8.049716 6.655136 8.309847 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816388 0.000000 39 H 3.172100 4.713903 2.411613 0.000000 40 H 4.945639 6.135924 6.050703 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293170 42 H 6.431105 7.187111 4.525689 5.368886 4.686315 43 H 6.811409 5.584017 6.681904 8.357012 9.336765 44 H 7.267924 8.342358 3.680390 4.659988 7.120921 45 H 7.986529 6.708159 7.486727 9.330534 11.168740 46 H 5.554960 4.968875 4.350228 6.025473 9.475617 47 H 9.725706 8.515259 8.840231 10.770713 13.271309 48 H 7.866937 7.239281 6.419508 8.091024 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245813 0.000000 43 H 10.485729 7.604734 0.000000 44 H 5.789355 4.165970 9.320097 0.000000 45 H 11.665530 9.218098 2.251065 10.132400 0.000000 46 H 8.494187 7.927799 4.779869 7.380576 4.288990 47 H 13.217112 11.093186 4.694037 11.288024 2.451717 48 H 10.537386 10.067876 6.327536 8.914850 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713917643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2836 2542. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000784 -0.000003561 -0.000002561 2 9 0.000000505 -0.000002518 -0.000000460 3 9 -0.000000349 0.000001699 0.000000493 4 8 -0.000000357 0.000001702 0.000000709 5 7 0.000000142 -0.000001006 0.000003495 6 7 0.000000046 -0.000000327 -0.000001775 7 7 -0.000000120 0.000000540 0.000004450 8 7 -0.000000018 -0.000001159 0.000006187 9 7 -0.000000358 0.000002598 -0.000000868 10 6 -0.000000069 0.000000118 0.000000254 11 6 0.000000145 -0.000000399 -0.000001786 12 6 0.000000253 -0.000001439 0.000001607 13 6 -0.000000120 0.000000523 0.000000272 14 6 -0.000000166 0.000001220 -0.000003155 15 6 0.000000194 -0.000001220 -0.000001850 16 6 0.000000152 -0.000000796 -0.000000084 17 6 -0.000000427 0.000002256 0.000000740 18 6 0.000000360 -0.000001417 -0.000001839 19 6 0.000000112 -0.000000436 0.000000032 20 6 -0.000000540 0.000002697 0.000000767 21 6 0.000000281 -0.000002076 0.000004634 22 6 0.000000657 -0.000003227 -0.000002316 23 6 -0.000000267 0.000001317 0.000000413 24 6 0.000000158 -0.000000597 -0.000001723 25 6 -0.000000205 0.000000360 0.000005982 26 6 0.000000455 -0.000001580 -0.000002072 27 6 -0.000000177 0.000001245 -0.000001202 28 6 0.000000199 -0.000000711 -0.000002043 29 6 -0.000000202 0.000002020 -0.000000775 30 6 -0.000000061 0.000001076 -0.000001314 31 6 -0.000000712 0.000001695 -0.000000863 32 1 0.000000356 -0.000001488 -0.000002251 33 1 0.000000278 -0.000001634 0.000001636 34 1 0.000000514 -0.000002734 0.000001170 35 1 -0.000000382 0.000002301 -0.000002768 36 1 -0.000000267 0.000001791 -0.000003115 37 1 -0.000000050 0.000000788 -0.000004584 38 1 -0.000000392 0.000001808 0.000002075 39 1 -0.000000676 0.000003346 0.000000959 40 1 0.000000297 -0.000001533 -0.000000272 41 1 -0.000000820 0.000004075 0.000001081 42 1 0.000000530 -0.000003308 0.000004217 43 1 0.000000901 -0.000004327 -0.000002611 44 1 -0.000000449 0.000001457 0.000007050 45 1 0.000000623 -0.000002983 -0.000002586 46 1 -0.000000390 0.000001978 -0.000000807 47 1 0.000000318 -0.000001561 -0.000002173 48 1 -0.000000685 0.000003424 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000052 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.91D-11 DEPred=-4.45D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.49183753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 -0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 -0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12055 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 0.00000 0.00000 3.13182 D5 -2.81663 0.00000 0.00000 0.00001 0.00001 -2.81662 D6 -0.73525 0.00000 0.00000 0.00001 0.00001 -0.73524 D7 1.38508 -0.00000 0.00000 0.00000 0.00000 1.38509 D8 3.11692 -0.00000 0.00000 -0.00002 -0.00002 3.11691 D9 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97697 -0.00000 0.00000 -0.00002 -0.00002 -0.97699 D11 1.11343 -0.00000 0.00000 -0.00002 -0.00002 1.11341 D12 -3.11121 -0.00000 0.00000 -0.00002 -0.00002 -3.11123 D13 2.13489 -0.00000 0.00000 -0.00004 -0.00004 2.13485 D14 -2.05789 -0.00000 0.00000 -0.00004 -0.00004 -2.05793 D15 0.00065 -0.00000 0.00000 -0.00004 -0.00004 0.00061 D16 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D17 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D18 -3.11822 0.00000 0.00000 0.00002 0.00002 -3.11821 D19 0.02878 0.00000 0.00000 0.00002 0.00002 0.02880 D20 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D21 -3.11929 -0.00000 0.00000 -0.00000 -0.00000 -3.11929 D22 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D23 -3.13397 0.00000 0.00000 0.00000 0.00000 -3.13397 D24 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D27 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D29 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D30 -0.91609 0.00000 0.00000 0.00001 0.00001 -0.91608 D31 1.25361 0.00000 0.00000 0.00001 0.00001 1.25362 D32 -2.98165 0.00000 0.00000 0.00001 0.00001 -2.98164 D33 -2.98550 -0.00000 0.00000 0.00001 0.00001 -2.98549 D34 -0.81580 -0.00000 0.00000 0.00001 0.00001 -0.81579 D35 1.23213 -0.00000 0.00000 0.00001 0.00001 1.23213 D36 1.17730 0.00000 0.00000 0.00001 0.00001 1.17730 D37 -2.93619 0.00000 0.00000 0.00001 0.00001 -2.93618 D38 -0.88826 0.00000 0.00000 0.00001 0.00001 -0.88825 D39 1.16604 0.00000 0.00000 0.00001 0.00001 1.16605 D40 -0.92014 -0.00000 0.00000 0.00001 0.00001 -0.92013 D41 -3.02202 -0.00000 0.00000 0.00001 0.00001 -3.02202 D42 -3.06685 0.00000 0.00000 0.00001 0.00001 -3.06684 D43 1.13016 -0.00000 0.00000 0.00001 0.00001 1.13016 D44 -0.97173 -0.00000 0.00000 0.00001 0.00001 -0.97172 D45 -0.95595 0.00000 0.00000 0.00001 0.00001 -0.95595 D46 -3.04213 0.00000 0.00000 0.00001 0.00001 -3.04212 D47 1.13917 0.00000 0.00000 0.00001 0.00001 1.13918 D48 -3.09707 0.00000 0.00000 0.00001 0.00001 -3.09706 D49 0.04883 0.00000 0.00000 0.00001 0.00001 0.04884 D50 1.12767 0.00000 0.00000 0.00001 0.00001 1.12768 D51 -2.00961 0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00001 0.00001 -0.99022 D53 2.15568 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 -0.00000 0.00000 0.00001 0.00001 1.12582 D55 -0.97758 -0.00000 0.00000 0.00001 0.00001 -0.97757 D56 -3.06613 -0.00000 0.00000 0.00001 0.00001 -3.06613 D57 -1.07461 0.00000 0.00000 0.00001 0.00001 -1.07460 D58 3.10518 0.00000 0.00000 0.00001 0.00001 3.10519 D59 1.01663 0.00000 0.00000 0.00001 0.00001 1.01663 D60 -3.11870 0.00000 0.00000 0.00001 0.00001 -3.11870 D61 1.06109 0.00000 0.00000 0.00001 0.00001 1.06109 D62 -1.02747 0.00000 0.00000 0.00001 0.00001 -1.02746 D63 1.94310 0.00000 0.00000 0.00002 0.00002 1.94312 D64 -1.22961 0.00000 0.00000 0.00002 0.00002 -1.22959 D65 -2.15645 -0.00000 0.00000 0.00002 0.00002 -2.15643 D66 0.95403 0.00000 0.00000 0.00002 0.00002 0.95405 D67 -0.09505 -0.00000 0.00000 0.00002 0.00002 -0.09503 D68 3.01543 0.00000 0.00000 0.00002 0.00002 3.01545 D69 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D70 -3.14152 -0.00000 0.00000 -0.00001 -0.00001 -3.14152 D71 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 -3.12994 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13268 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13402 D87 3.13863 -0.00000 0.00000 -0.00001 -0.00001 3.13862 D88 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03540 -0.00000 0.00000 -0.00003 -0.00003 -3.03543 D90 0.10680 -0.00000 0.00000 -0.00003 -0.00003 0.10677 D91 0.11100 -0.00000 0.00000 -0.00003 -0.00003 0.11097 D92 -3.02999 -0.00000 0.00000 -0.00003 -0.00003 -3.03002 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13612 D102 0.01243 0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.189701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.737101 2.564729 2 9 0 -3.544773 -1.107340 1.738467 3 9 0 -7.011349 -1.099585 -1.401397 4 8 0 -0.866038 0.263477 -1.274695 5 7 0 -2.120246 2.042324 0.700329 6 7 0 1.542523 -1.025606 0.240069 7 7 0 -1.828629 2.733627 -0.426323 8 7 0 -3.467607 3.764050 0.718021 9 7 0 8.636019 0.981199 -1.648106 10 6 0 -1.556161 -0.220563 -0.145401 11 6 0 -0.890704 -1.571316 0.260464 12 6 0 -1.423943 0.804100 1.004485 13 6 0 -3.034901 -0.459606 -0.480258 14 6 0 -0.808307 -2.532568 -0.929250 15 6 0 0.475832 -1.395629 0.874106 16 6 0 -3.959171 -0.888773 0.467926 17 6 0 -3.520966 -0.258239 -1.770966 18 6 0 2.648812 -0.981818 1.064795 19 6 0 -5.295037 -1.111688 0.193901 20 6 0 -4.854973 -0.468465 -2.098792 21 6 0 -3.099385 2.671280 1.364243 22 6 0 2.405625 -1.334697 2.360987 23 6 0 -5.718578 -0.891553 -1.105061 24 6 0 3.945436 -0.568357 0.497398 25 6 0 -2.664427 3.753294 -0.371667 26 6 0 5.125016 -0.624054 1.248532 27 6 0 4.006331 -0.107679 -0.821915 28 6 0 6.332192 -0.226167 0.702677 29 6 0 5.208913 0.291836 -1.378935 30 6 0 6.379041 0.235005 -0.616893 31 6 0 7.627749 0.647669 -1.187540 32 1 0 -1.534391 -2.011850 1.025331 33 1 0 -0.367339 1.031235 1.152854 34 1 0 -1.840847 0.414378 1.931297 35 1 0 -0.152130 -2.126628 -1.698674 36 1 0 -1.796706 -2.698736 -1.361676 37 1 0 -0.410341 -3.496126 -0.604031 38 1 0 -1.061891 1.216688 -1.354008 39 1 0 -2.822821 0.065039 -2.532459 40 1 0 -5.975421 -1.444122 0.967259 41 1 0 -5.224031 -0.310125 -3.104690 42 1 0 -3.501654 2.306720 2.298548 43 1 0 3.091897 -1.375308 3.193031 44 1 0 -2.689571 4.510775 -1.142086 45 1 0 5.107731 -0.987283 2.269389 46 1 0 3.094596 -0.066087 -1.404045 47 1 0 7.240168 -0.273751 1.292404 48 1 0 5.246041 0.648947 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621157 4.258392 6.295938 0.000000 5 N 5.098864 3.609347 6.181564 2.939057 0.000000 6 N 2.557018 5.304004 8.710259 3.123685 4.799991 7 N 5.965164 4.731225 6.519576 2.783516 1.353620 8 N 7.173652 4.977720 6.380046 4.795111 2.186329 9 N 9.344851 12.814155 15.787041 9.536438 11.060668 10 C 3.868219 2.879220 5.666505 1.409208 2.480748 11 C 2.833561 3.073084 6.359764 2.392443 3.842349 12 C 3.690276 2.947923 6.374276 2.407943 1.452772 13 C 5.022897 2.366911 4.131611 2.420319 2.913765 14 C 3.907558 4.078754 6.383893 2.817894 5.030541 15 C 1.746420 4.122559 7.830928 3.028298 4.311535 16 C 5.224235 1.354168 3.585332 3.732543 3.467994 17 C 6.263108 3.610770 3.609324 2.750839 3.655394 18 C 2.534896 6.231378 9.970691 4.402061 5.658814 19 C 6.523386 2.334337 2.343256 4.864554 4.503727 20 C 7.400926 4.104795 2.352579 4.138415 4.649502 21 C 5.974348 3.823138 6.096856 4.212998 1.339807 22 C 1.715954 5.987191 10.143481 5.145495 5.886048 23 C 7.484981 3.585756 1.342516 4.990993 4.981471 24 C 3.981276 7.611438 11.132779 5.194472 6.606764 25 C 7.101073 5.371540 6.595947 4.028459 2.091107 26 C 4.702331 8.697059 12.431396 6.561029 7.739762 27 C 4.972724 8.035797 11.077406 4.907417 6.668934 28 C 6.075434 9.970143 13.536620 7.480927 8.751558 29 C 6.288948 9.396962 12.299242 6.075911 7.816912 30 C 6.760021 10.287452 13.479581 7.274935 8.788592 31 C 8.189623 11.681901 14.744552 8.502918 10.026591 32 H 2.768343 2.316967 6.059563 3.303623 4.109158 33 H 3.302354 3.874600 7.430172 2.594445 2.073587 34 H 3.426754 2.292634 6.335063 3.354311 2.059988 35 H 4.375179 4.935880 6.942051 2.530222 5.197005 36 H 4.777778 3.898611 5.454481 3.106190 5.180173 37 H 3.805473 4.584567 7.067708 3.846045 5.941342 38 H 5.231094 4.596652 6.384624 0.976351 2.453995 39 H 6.480290 4.487371 4.492150 2.334598 3.854113 40 H 6.918756 2.572205 2.608138 5.835071 5.204703 41 H 8.358693 5.187642 2.592095 4.761303 5.444783 42 H 5.873669 3.459964 6.132737 4.887676 2.128966 43 H 2.451548 6.799482 11.102269 6.189623 6.712690 44 H 8.037857 6.371198 7.086688 4.624110 3.132391 45 H 4.431611 8.669609 12.663309 7.057680 7.992754 46 H 4.903115 7.418950 10.158654 3.976426 6.005695 47 H 6.773650 10.826300 14.527363 8.519928 9.660854 48 H 7.111389 9.874362 12.421810 6.227037 8.113297 6 7 8 9 10 6 N 0.000000 7 N 5.093189 0.000000 8 N 6.947708 2.248899 0.000000 9 N 7.609872 10.680478 12.642808 0.000000 10 C 3.224674 2.980000 4.502917 10.372217 0.000000 11 C 2.493755 4.459138 5.942719 10.045717 1.559517 12 C 3.568203 2.435992 3.608314 10.405308 1.545851 13 C 4.668194 3.413904 4.411618 11.817367 1.534908 14 C 3.027316 5.387653 7.030844 10.102406 2.553247 15 C 1.294894 4.904326 6.495949 8.865637 2.559134 16 C 5.508110 4.296589 4.685397 12.907873 2.568488 17 C 5.502003 3.690980 4.730403 12.220621 2.550360 18 C 1.380567 6.006283 7.749457 6.860023 4.441383 19 C 6.838258 5.214126 5.233261 14.207304 3.858552 20 C 6.834372 4.712675 5.270048 13.576138 3.841790 21 C 6.039706 2.196551 1.321868 12.233166 3.608785 22 C 2.310579 6.499944 7.949302 7.762345 4.818612 23 C 7.385860 5.360440 5.483169 14.486426 4.323990 24 C 2.459530 6.715369 8.589041 5.385710 5.549930 25 C 6.396134 1.319570 1.353749 11.705293 4.131706 26 C 3.743327 7.901414 9.662818 4.826436 6.836957 27 C 2.835621 6.502020 8.556952 4.827242 5.604617 28 C 4.877913 8.754086 10.581027 3.505928 7.933813 29 C 4.218915 7.509780 9.577864 3.506099 6.895679 30 C 5.071038 8.581682 10.544791 2.591169 7.962240 31 C 6.470540 9.713586 11.681178 1.157572 9.283538 32 H 3.325164 4.971261 6.098589 10.933565 2.140046 33 H 2.951498 2.743594 4.155601 9.429122 2.160037 34 H 4.047344 3.307180 3.916464 11.085943 2.190176 35 H 2.800505 5.296377 7.178642 9.321626 2.831439 36 H 4.063915 5.512393 6.991756 11.066423 2.771016 37 H 3.260314 6.391630 7.987793 10.147569 3.500365 38 H 3.788395 1.936386 4.070605 9.705226 1.941835 39 H 5.285135 3.541975 4.966292 11.529373 2.717359 40 H 7.564618 6.049095 5.785872 15.040496 4.718577 41 H 7.581925 5.288368 5.856368 13.996076 4.713670 42 H 6.386349 3.225862 2.150125 12.831843 4.018083 43 H 3.353033 7.361701 8.692857 7.728325 5.838066 44 H 7.104399 2.100426 2.150102 11.873624 4.966242 45 H 4.102477 8.320164 9.925640 5.627655 7.129273 46 H 2.456160 5.747390 7.888956 5.644798 4.820539 47 H 5.842589 9.707802 11.458193 3.488537 8.913221 48 H 4.847530 7.635347 9.765424 3.488565 7.219169 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075140 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150300 3.095334 1.391946 3.818652 4.482313 17 C 3.573395 3.637196 1.393821 3.638623 4.925896 18 C 3.677313 4.447524 5.913077 4.281672 2.220235 19 C 4.428751 4.394617 2.447022 4.838503 5.817751 20 C 4.743184 4.798095 2.435651 4.690827 6.173754 21 C 4.908790 2.534343 3.634390 6.131002 5.437110 22 C 3.915862 4.591312 6.199821 4.752885 2.436930 23 C 5.063111 5.076348 2.789100 5.180212 6.522415 24 C 4.944727 5.565160 7.049308 5.337745 3.586704 25 C 5.647756 3.482864 4.230552 6.577852 6.158294 26 C 6.169479 6.707313 8.342661 6.602233 4.727625 27 C 5.224436 5.801288 7.058295 5.391877 4.123072 28 C 7.360381 7.830081 9.444377 7.679154 5.974445 29 C 6.585157 7.066674 8.326629 6.662312 5.506886 30 C 7.541999 7.989949 9.440522 7.708112 6.303167 31 C 8.921023 9.314643 10.743296 9.019294 7.718508 32 H 1.092440 2.818193 2.632070 2.149124 2.107983 33 H 2.800632 1.090878 3.464902 4.150939 2.584241 34 H 2.763591 1.088427 2.829348 4.234779 3.124224 35 H 2.166123 4.184943 3.545966 1.089664 2.747343 36 H 2.173305 4.243528 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717035 38 H 3.226266 2.421528 2.732429 3.781751 3.762085 39 H 3.769768 3.874667 2.128793 3.657336 4.961789 40 H 5.135181 5.076598 3.422168 5.610751 6.452108 41 H 5.629617 5.706793 3.420860 5.400964 7.035451 42 H 5.100000 2.872168 3.948693 6.410265 5.617545 43 H 4.949695 5.471048 7.202028 5.791722 3.495944 44 H 6.495760 4.466432 5.026127 7.293361 6.997886 45 H 6.352803 6.889978 8.610544 6.900631 4.854694 46 H 4.573721 5.193789 6.211198 4.641294 3.716932 47 H 8.298172 8.735644 10.428514 8.649621 6.869485 48 H 7.048103 7.490935 8.572888 6.996067 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828709 0.000000 19 C 1.381781 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770490 4.311537 6.817372 4.527851 4.993266 22 C 6.655310 7.304538 1.365202 8.002886 8.564828 23 C 2.360044 2.382019 8.644630 1.383889 1.382865 24 C 7.911153 7.809533 1.474491 9.261407 9.175914 25 C 4.891837 4.334062 7.260524 5.559499 5.060109 26 C 9.121506 9.165380 2.508653 10.484633 10.527534 27 C 8.106973 7.588383 2.483274 9.410385 8.960094 28 C 10.315343 10.158969 3.777490 11.671995 11.535147 29 C 9.426478 8.755972 3.761400 10.713387 10.118204 30 C 10.455540 9.979243 4.268880 11.779434 11.353148 31 C 11.804996 11.200665 5.702461 13.114958 12.565607 32 H 2.729754 3.852390 4.308330 3.955253 4.813361 33 H 4.129989 4.489635 3.627299 5.458380 5.741181 34 H 2.885646 4.120918 4.780923 4.156784 5.109402 35 H 4.551923 3.852942 4.097881 5.573279 5.002633 36 H 3.361497 3.016060 5.347728 4.144498 3.856222 37 H 4.532281 4.639142 4.297108 5.493859 5.581737 38 H 4.018289 2.897640 4.945033 5.073154 4.216862 39 H 3.347142 1.082491 6.631358 3.863881 2.145306 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163780 8.934060 3.395327 1.083101 42 H 3.711020 4.810440 7.082715 4.396735 5.373055 43 H 7.574990 8.343804 2.209195 8.910945 9.590542 44 H 5.775737 4.881618 7.971024 6.339196 5.513355 45 H 9.244657 9.555647 2.738131 10.608521 10.890623 46 H 7.344162 6.628515 2.670667 8.604223 7.990009 47 H 11.246475 11.188676 4.651206 12.611114 12.563063 48 H 9.763946 8.836350 4.628265 10.997761 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880879 0.000000 23 C 5.064723 8.843785 0.000000 24 C 7.802319 2.535993 9.801301 0.000000 25 C 2.091250 7.685081 5.607166 7.944950 0.000000 26 C 8.860778 3.022856 11.099301 1.399540 9.080839 27 C 7.936819 3.768115 9.760557 1.398756 7.720676 28 C 9.888757 4.404175 12.203758 2.419884 9.895932 29 C 9.067226 4.948843 10.994793 2.420110 8.659431 30 C 9.985034 5.207664 12.159762 2.794542 9.706843 31 C 11.210620 6.617582 13.435045 4.228139 10.781439 32 H 4.949321 4.215002 4.827117 5.691300 6.038665 33 H 3.193511 3.840124 6.118092 4.646326 3.874323 34 H 2.645577 4.612637 5.095265 6.041763 4.138875 35 H 6.409969 4.863138 5.732637 4.903162 6.530396 36 H 6.161549 5.777405 4.325834 6.400537 6.584964 37 H 7.010132 4.625232 5.933987 5.362627 7.595326 38 H 3.695417 5.686336 5.117753 5.629157 3.157132 39 H 4.696091 7.296693 3.367186 7.442481 4.277538 40 H 5.036439 8.496846 2.160048 9.970514 6.306231 41 H 5.777046 9.441135 2.140362 9.854991 5.525610 42 H 1.080579 6.939723 5.169937 8.183481 3.150171 43 H 7.619142 1.079313 9.814891 2.940431 8.493815 44 H 3.135821 8.508941 6.193658 8.515210 1.080719 45 H 9.031120 2.725888 11.340416 2.160181 9.479171 46 H 7.315874 4.032310 8.856795 2.142823 6.987118 47 H 10.751034 5.063623 13.193127 3.402070 10.820684 48 H 9.376432 5.889394 11.147959 3.402579 8.736879 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806137 6.143108 8.073159 7.520613 8.388543 33 H 5.737168 4.932122 6.831357 6.168569 7.019945 34 H 7.075857 6.483996 8.289654 7.789208 8.607671 35 H 6.228324 4.705067 7.171100 5.889990 7.028780 36 H 7.682950 6.378099 8.743806 7.617251 8.718049 37 H 6.505456 5.570999 7.606699 6.820934 7.747077 38 H 6.959839 5.265353 7.809241 6.338687 7.541518 39 H 8.828298 7.042237 9.714174 8.117315 9.400667 40 H 11.134242 10.228519 12.370561 11.558871 12.568283 41 H 11.231735 9.510606 12.167555 10.591832 11.879292 42 H 9.171227 8.481535 10.279438 9.667348 10.508088 43 H 2.911877 4.308463 4.245220 5.306976 5.283364 44 H 9.651387 8.140499 10.355384 8.957766 10.039808 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339424 3.261693 0.000000 34 H 9.971754 2.607925 1.776995 0.000000 35 H 8.275536 3.056800 4.260238 4.741853 0.000000 36 H 10.002455 2.497684 4.720025 4.531788 1.773557 37 H 9.062141 2.474142 4.856489 4.875066 1.772129 38 H 8.709841 4.038313 2.607901 3.470403 3.481986 39 H 10.552852 4.316410 4.532599 4.583822 3.554039 40 H 13.930721 4.477548 6.132897 4.634447 6.440787 41 H 13.029240 5.793651 6.596467 6.109992 5.567831 42 H 11.780020 4.913375 3.572591 2.544427 6.844828 43 H 6.622370 5.148461 4.681889 5.396935 5.917514 44 H 11.016929 6.969704 4.771447 5.191000 7.127658 45 H 4.579729 6.834852 5.941167 7.096597 6.686537 46 H 4.594104 5.578117 4.441491 5.976115 3.856665 47 H 2.673827 8.949033 7.719885 9.129432 8.186927 48 H 2.673286 8.049714 6.655093 8.309809 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983787 4.816388 0.000000 39 H 3.172081 4.713893 2.411622 0.000000 40 H 4.945670 6.135942 6.050700 4.946158 0.000000 41 H 4.526601 6.290907 4.766494 2.496799 4.293169 42 H 6.431071 7.187085 4.525680 5.368852 4.686221 43 H 6.811406 5.584014 6.681913 8.357016 9.336759 44 H 7.267907 8.342352 3.680388 4.659985 7.120881 45 H 7.986549 6.708201 7.486703 9.330530 11.168730 46 H 5.554950 4.968880 4.350219 6.025474 9.475615 47 H 9.725728 8.515307 8.840196 10.770705 13.271295 48 H 7.866937 7.239303 6.419483 8.091020 11.901735 41 42 43 44 45 41 H 0.000000 42 H 6.245754 0.000000 43 H 10.485731 7.604758 0.000000 44 H 5.789333 4.165969 9.320117 0.000000 45 H 11.665530 9.218070 2.251058 10.132360 0.000000 46 H 8.494193 7.927795 4.779872 7.380574 4.288990 47 H 13.217110 11.093146 4.694034 11.287964 2.451716 48 H 10.537389 10.067854 6.327539 8.914819 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745643 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7736005044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2549 2084. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000771 -0.000003661 -0.000002239 2 9 0.000000527 -0.000002586 -0.000000354 3 9 -0.000000444 0.000001642 0.000000382 4 8 -0.000000313 0.000001678 0.000000715 5 7 0.000000078 -0.000000972 0.000003251 6 7 -0.000000028 -0.000000581 -0.000001598 7 7 -0.000000491 0.000000682 0.000004695 8 7 0.000000100 -0.000001033 0.000006259 9 7 -0.000000530 0.000002402 -0.000000835 10 6 0.000000117 -0.000000130 0.000000229 11 6 0.000000174 -0.000000465 -0.000001999 12 6 0.000000165 -0.000001667 0.000001641 13 6 -0.000000023 0.000000509 0.000000581 14 6 -0.000000248 0.000001364 -0.000002982 15 6 0.000000347 -0.000000825 -0.000002216 16 6 0.000000424 -0.000000732 -0.000000169 17 6 -0.000000552 0.000002366 0.000000583 18 6 0.000000683 -0.000001258 -0.000001816 19 6 -0.000000377 -0.000000518 -0.000000352 20 6 -0.000000506 0.000002736 0.000000703 21 6 0.000000431 -0.000001902 0.000004673 22 6 0.000000575 -0.000003072 -0.000002619 23 6 -0.000000031 0.000001268 0.000000822 24 6 -0.000000020 -0.000000636 -0.000001727 25 6 -0.000000024 0.000000305 0.000005705 26 6 0.000000134 -0.000001472 -0.000002189 27 6 -0.000000200 0.000001065 -0.000000827 28 6 0.000000248 -0.000000734 -0.000002069 29 6 -0.000000419 0.000002074 -0.000000923 30 6 -0.000000185 0.000000917 -0.000001073 31 6 -0.000000156 0.000002018 -0.000001078 32 1 0.000000300 -0.000001565 -0.000002217 33 1 0.000000224 -0.000001576 0.000001629 34 1 0.000000493 -0.000002754 0.000001273 35 1 -0.000000387 0.000002279 -0.000002789 36 1 -0.000000330 0.000001757 -0.000003145 37 1 0.000000006 0.000000744 -0.000004622 38 1 -0.000000409 0.000001823 0.000002014 39 1 -0.000000719 0.000003370 0.000000903 40 1 0.000000397 -0.000001561 -0.000000239 41 1 -0.000000760 0.000004074 0.000001108 42 1 0.000000564 -0.000003336 0.000004316 43 1 0.000000881 -0.000004358 -0.000002555 44 1 -0.000000509 0.000001494 0.000007100 45 1 0.000000679 -0.000003052 -0.000002569 46 1 -0.000000369 0.000002056 -0.000000826 47 1 0.000000359 -0.000001630 -0.000002181 48 1 -0.000000647 0.000003455 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007100 RMS 0.000001926 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 0.000000093 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= 4.09D-12 DEPred=-2.19D-11 R=-1.87D-01 Trust test=-1.87D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.19326702D-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: 0.41415 0.58585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 0.00000 1.92614 A15 1.94375 0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 -0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 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0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.848474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737070 2.564736 2 9 0 -3.544778 -1.107357 1.738460 3 9 0 -7.011342 -1.099618 -1.401418 4 8 0 -0.866041 0.263487 -1.274688 5 7 0 -2.120261 2.042329 0.700334 6 7 0 1.542525 -1.025599 0.240071 7 7 0 -1.828648 2.733630 -0.426320 8 7 0 -3.467606 3.764067 0.718039 9 7 0 8.636031 0.981156 -1.648120 10 6 0 -1.556166 -0.220558 -0.145398 11 6 0 -0.890703 -1.571307 0.260467 12 6 0 -1.423958 0.804104 1.004490 13 6 0 -3.034903 -0.459608 -0.480260 14 6 0 -0.808301 -2.532558 -0.929247 15 6 0 0.475833 -1.395613 0.874110 16 6 0 -3.959172 -0.888788 0.467918 17 6 0 -3.520964 -0.258240 -1.770969 18 6 0 2.648813 -0.981804 1.064798 19 6 0 -5.295036 -1.111713 0.193887 20 6 0 -4.854969 -0.468476 -2.098800 21 6 0 -3.099387 2.671295 1.364258 22 6 0 2.405624 -1.334670 2.360993 23 6 0 -5.718574 -0.891575 -1.105075 24 6 0 3.945439 -0.568352 0.497398 25 6 0 -2.664436 3.753304 -0.371657 26 6 0 5.125021 -0.624065 1.248527 27 6 0 4.006333 -0.107670 -0.821913 28 6 0 6.332200 -0.226189 0.702668 29 6 0 5.208917 0.291836 -1.378936 30 6 0 6.379048 0.234988 -0.616899 31 6 0 7.627758 0.647638 -1.187551 32 1 0 -1.534387 -2.011845 1.025334 33 1 0 -0.367355 1.031242 1.152866 34 1 0 -1.840866 0.414380 1.931300 35 1 0 -0.152131 -2.126614 -1.698674 36 1 0 -1.796700 -2.698736 -1.361669 37 1 0 -0.410325 -3.496113 -0.604029 38 1 0 -1.061900 1.216698 -1.354002 39 1 0 -2.822820 0.065046 -2.532459 40 1 0 -5.975420 -1.444156 0.967241 41 1 0 -5.224024 -0.310134 -3.104700 42 1 0 -3.501650 2.306737 2.298567 43 1 0 3.091895 -1.375273 3.193038 44 1 0 -2.689582 4.510785 -1.142076 45 1 0 5.107737 -0.987301 2.269382 46 1 0 3.094597 -0.066065 -1.404040 47 1 0 7.240177 -0.273788 1.292391 48 1 0 5.246045 0.648951 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621150 4.258392 6.295938 0.000000 5 N 5.098853 3.609359 6.181574 2.939057 0.000000 6 N 2.557018 5.304008 8.710259 3.123688 4.800003 7 N 5.965154 4.731232 6.519580 2.783513 1.353620 8 N 7.173638 4.977749 6.380093 4.795118 2.186329 9 N 9.344851 12.814168 15.787044 9.536449 11.060702 10 C 3.868214 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073081 6.359762 2.392443 3.842351 12 C 3.690267 2.947927 6.374278 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913771 14 C 3.907563 4.078745 6.383884 2.817895 5.030543 15 C 1.746420 4.122560 7.830927 3.028295 4.311536 16 C 5.224234 1.354168 3.585332 3.732543 3.468005 17 C 6.263106 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231384 9.970692 4.402061 5.658823 19 C 6.523387 2.334337 2.343256 4.864554 4.503739 20 C 7.400925 4.104795 2.352578 4.138415 4.649508 21 C 5.974336 3.823167 6.096895 4.213005 1.339807 22 C 1.715954 5.987194 10.143482 5.145490 5.886046 23 C 7.484981 3.585755 1.342516 4.990993 4.981481 24 C 3.981276 7.611446 11.132780 5.194476 6.606781 25 C 7.101060 5.371557 6.595972 4.028463 2.091107 26 C 4.702331 8.697069 12.431398 6.561035 7.739786 27 C 4.972724 8.035805 11.077407 4.907422 6.668949 28 C 6.075434 9.970155 13.536623 7.480935 8.751587 29 C 6.288948 9.396972 12.299243 6.075919 7.816933 30 C 6.760021 10.287464 13.479584 7.274944 8.788620 31 C 8.189623 11.681914 14.744555 8.502928 10.026622 32 H 2.768344 2.316963 6.059564 3.303623 4.109161 33 H 3.302337 3.874601 7.430174 2.594447 2.073587 34 H 3.426750 2.292637 6.335062 3.354312 2.059989 35 H 4.375188 4.935871 6.942035 2.530220 5.197005 36 H 4.777781 3.898597 5.454470 3.106197 5.180178 37 H 3.805480 4.584561 7.067704 3.846044 5.941345 38 H 5.231087 4.596654 6.384624 0.976351 2.453995 39 H 6.480288 4.487371 4.492150 2.334599 3.854113 40 H 6.918756 2.572204 2.608139 5.835071 5.204716 41 H 8.358692 5.187642 2.592095 4.761303 5.444787 42 H 5.873656 3.460003 6.132787 4.887684 2.128966 43 H 2.451548 6.799485 11.102270 6.189617 6.712685 44 H 8.037844 6.371214 7.086712 4.624113 3.132391 45 H 4.431611 8.669619 12.663311 7.057685 7.992779 46 H 4.903115 7.418955 10.158653 3.976429 6.005702 47 H 6.773650 10.826313 14.527367 8.519937 9.660886 48 H 7.111388 9.874371 12.421810 6.227045 8.113317 6 7 8 9 10 6 N 0.000000 7 N 5.093200 0.000000 8 N 6.947717 2.248898 0.000000 9 N 7.609872 10.680518 12.642837 0.000000 10 C 3.224680 2.979999 4.502928 10.372230 0.000000 11 C 2.493755 4.459137 5.942729 10.045717 1.559517 12 C 3.568217 2.435993 3.608314 10.405338 1.545851 13 C 4.668198 3.413903 4.411642 11.817377 1.534907 14 C 3.027312 5.387651 7.030857 10.102395 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559134 16 C 5.508113 4.296593 4.685430 12.907884 2.568488 17 C 5.502004 3.690976 4.730430 12.220627 2.550360 18 C 1.380567 6.006292 7.749459 6.860023 4.441387 19 C 6.838260 5.214132 5.233303 14.207312 3.858552 20 C 6.834372 4.712674 5.270084 13.576142 3.841790 21 C 6.039716 2.196551 1.321868 12.233194 3.608795 22 C 2.310578 6.499941 7.949292 7.762345 4.818611 23 C 7.385861 5.360443 5.483211 14.486431 4.323990 24 C 2.459530 6.715387 8.589050 5.385710 5.549937 25 C 6.396143 1.319570 1.353749 11.705329 4.131711 26 C 3.743326 7.901439 9.662834 4.826437 6.836966 27 C 2.835622 6.502037 8.556960 4.827242 5.604624 28 C 4.877913 8.754118 10.581048 3.505928 7.933823 29 C 4.218915 7.509804 9.577878 3.506099 6.895688 30 C 5.071038 8.581713 10.544812 2.591169 7.962251 31 C 6.470540 9.713622 11.681203 1.157572 9.283550 32 H 3.325163 4.971261 6.098601 10.933564 2.140047 33 H 2.951514 2.743599 4.155594 9.429157 2.160037 34 H 4.047361 3.307180 3.916463 11.085975 2.190176 35 H 2.800504 5.296373 7.178649 9.321619 2.831436 36 H 4.063913 5.512395 6.991776 11.066415 2.771018 37 H 3.260302 6.391629 7.987806 10.147543 3.500365 38 H 3.788403 1.936383 4.070610 9.705249 1.941836 39 H 5.285137 3.541968 4.966311 11.529379 2.717360 40 H 7.564620 6.049102 5.785916 15.040504 4.718577 41 H 7.581924 5.288365 5.856403 13.996077 4.713669 42 H 6.386358 3.225862 2.150125 12.831867 4.018096 43 H 3.353033 7.361697 8.692841 7.728326 5.838063 44 H 7.104407 2.100426 2.150102 11.873662 4.966246 45 H 4.102475 8.320191 9.925657 5.627655 7.129281 46 H 2.456162 5.747397 7.888957 5.644797 4.820544 47 H 5.842588 9.707838 11.458218 3.488538 8.913232 48 H 4.847531 7.635369 9.765437 3.488565 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150298 3.095336 1.391945 3.818644 4.482313 17 C 3.573396 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447535 5.913080 4.281670 2.220235 19 C 4.428749 4.394620 2.447022 4.838494 5.817751 20 C 4.743184 4.798095 2.435651 4.690822 6.173753 21 C 4.908800 2.534344 3.634413 6.131013 5.437112 22 C 3.915862 4.591312 6.199821 4.752886 2.436930 23 C 5.063110 5.076349 2.789100 5.180204 6.522415 24 C 4.944727 5.565177 7.049313 5.337740 3.586703 25 C 5.647760 3.482865 4.230564 6.577857 6.158293 26 C 6.169478 6.707335 8.342668 6.602224 4.727624 27 C 5.224437 5.801305 7.058299 5.391874 4.123072 28 C 7.360380 7.830107 9.444385 7.679143 5.974444 29 C 6.585158 7.066694 8.326635 6.662307 5.506886 30 C 7.541999 7.989974 9.440529 7.708103 6.303167 31 C 8.921023 9.314671 10.743305 9.019283 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150940 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124231 35 H 2.166123 4.184943 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421529 2.732428 3.781752 3.762084 39 H 3.769770 3.874666 2.128794 3.657338 4.961789 40 H 5.135177 5.076601 3.422168 5.610740 6.452107 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100012 2.872167 3.948722 6.410280 5.617548 43 H 4.949695 5.471046 7.202028 5.791724 3.495944 44 H 6.495763 4.466434 5.026137 7.293366 6.997885 45 H 6.352801 6.890001 8.610550 6.900620 4.854693 46 H 4.573724 5.193799 6.211201 4.641296 3.716933 47 H 8.298170 8.735672 10.428522 8.649608 6.869484 48 H 7.048104 7.490955 8.572894 6.996064 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828710 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770523 4.311560 6.817376 4.527890 4.993296 22 C 6.655312 7.304537 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809535 1.474491 9.261411 9.175914 25 C 4.891855 4.334074 7.260528 5.559522 5.060127 26 C 9.121513 9.165383 2.508653 10.484639 10.527536 27 C 8.106978 7.588385 2.483274 9.410389 8.960095 28 C 10.315352 10.158974 3.777490 11.672002 11.535150 29 C 9.426485 8.755976 3.761400 10.713392 10.118206 30 C 10.455549 9.979248 4.268880 11.779440 11.353151 31 C 11.805005 11.200670 5.702460 13.114965 12.565611 32 H 2.729754 3.852394 4.308330 3.955253 4.813364 33 H 4.129990 4.489636 3.627310 5.458382 5.741182 34 H 2.885646 4.120916 4.780939 4.156784 5.109399 35 H 4.551912 3.852932 4.097884 5.573265 5.002620 36 H 3.361486 3.016063 5.347728 4.144484 3.856220 37 H 4.532277 4.639143 4.297099 5.493854 5.581737 38 H 4.018289 2.897637 4.945038 5.073154 4.216860 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711062 4.810469 7.082717 4.396784 5.373092 43 H 7.574991 8.343802 2.209195 8.910947 9.590541 44 H 5.775753 4.881629 7.971027 6.339217 5.513371 45 H 9.244664 9.555650 2.738130 10.608527 10.890625 46 H 7.344166 6.628516 2.670667 8.604226 7.990008 47 H 11.246484 11.188681 4.651205 12.611122 12.563067 48 H 9.763952 8.836353 4.628264 10.997765 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880870 0.000000 23 C 5.064759 8.843786 0.000000 24 C 7.802329 2.535992 9.801303 0.000000 25 C 2.091251 7.685074 5.607188 7.944962 0.000000 26 C 8.860795 3.022856 11.099304 1.399540 9.080859 27 C 7.936829 3.768114 9.760559 1.398756 7.720688 28 C 9.888779 4.404176 12.203762 2.419884 9.895959 29 C 9.067241 4.948842 10.994795 2.420110 8.659450 30 C 9.985054 5.207664 12.159766 2.794542 9.706869 31 C 11.210645 6.617582 13.435050 4.228139 10.781471 32 H 4.949333 4.215001 4.827118 5.691299 6.038671 33 H 3.193503 3.840120 6.118093 4.646346 3.874323 34 H 2.645576 4.612644 5.095263 6.041785 4.138875 35 H 6.409977 4.863145 5.732623 4.903161 6.530397 36 H 6.161566 5.777406 4.325825 6.400534 6.584976 37 H 7.010144 4.625231 5.933984 5.362612 7.595331 38 H 3.695422 5.686333 5.117752 5.629168 3.157134 39 H 4.696107 7.296691 3.367186 7.442483 4.277545 40 H 5.036479 8.496848 2.160048 9.970518 6.306255 41 H 5.777074 9.441133 2.140363 9.854990 5.525626 42 H 1.080579 6.939714 5.169984 8.183489 3.150172 43 H 7.619128 1.079313 9.814891 2.940431 8.493803 44 H 3.135821 8.508933 6.193679 8.515222 1.080719 45 H 9.031138 2.725889 11.340420 2.160181 9.479193 46 H 7.315877 4.032309 8.856796 2.142823 6.987121 47 H 10.751059 5.063624 13.193132 3.402070 10.820716 48 H 9.376446 5.889393 11.147961 3.402579 8.736896 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737193 4.932142 6.831387 6.168595 7.019975 34 H 7.075884 6.484015 8.289684 7.789231 8.607699 35 H 6.228320 4.705068 7.171095 5.889989 7.028776 36 H 7.682943 6.378100 8.743797 7.617250 8.718043 37 H 6.505434 5.570986 7.606675 6.820918 7.747055 38 H 6.959853 5.265364 7.809259 6.338702 7.541537 39 H 8.828301 7.042239 9.714178 8.117318 9.400671 40 H 11.134247 10.228522 12.370568 11.558876 12.568289 41 H 11.231735 9.510605 12.167555 10.591832 11.879292 42 H 9.171240 8.481543 10.279456 9.667360 10.508105 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651408 8.140510 10.355411 8.957786 10.039835 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339457 3.261688 0.000000 34 H 9.971784 2.607925 1.776995 0.000000 35 H 8.275530 3.056800 4.260241 4.741855 0.000000 36 H 10.002448 2.497681 4.720026 4.531786 1.773557 37 H 9.062117 2.474144 4.856487 4.875069 1.772128 38 H 8.709862 4.038313 2.607906 3.470404 3.481984 39 H 10.552857 4.316414 4.532600 4.583820 3.554033 40 H 13.930728 4.477546 6.132898 4.634447 6.440772 41 H 13.029240 5.793654 6.596468 6.109989 5.567819 42 H 11.780041 4.913390 3.572579 2.544426 6.844839 43 H 6.622370 5.148461 4.681882 5.396941 5.917522 44 H 11.016963 6.969709 4.771448 5.191000 7.127659 45 H 4.579729 6.834848 5.941191 7.096625 6.686532 46 H 4.594104 5.578119 4.441505 5.976129 3.856671 47 H 2.673828 8.949030 7.719917 9.129465 8.186919 48 H 2.673286 8.049715 6.655117 8.309830 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816388 0.000000 39 H 3.172091 4.713897 2.411618 0.000000 40 H 4.945654 6.135935 6.050701 4.946158 0.000000 41 H 4.526602 6.290907 4.766491 2.496798 4.293169 42 H 6.431092 7.187101 4.525685 5.368873 4.686275 43 H 6.811408 5.584015 6.681908 8.357014 9.336761 44 H 7.267919 8.342357 3.680390 4.659990 7.120904 45 H 7.986538 6.708177 7.486718 9.330533 11.168736 46 H 5.554957 4.968876 4.350225 6.025475 9.475617 47 H 9.725716 8.515279 8.840217 10.770710 13.271303 48 H 7.866938 7.239289 6.419498 8.091023 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245789 0.000000 43 H 10.485730 7.604742 0.000000 44 H 5.789348 4.165970 9.320105 0.000000 45 H 11.665530 9.218084 2.251063 10.132382 0.000000 46 H 8.494191 7.927797 4.779870 7.380577 4.288990 47 H 13.217111 11.093167 4.694036 11.287997 2.451716 48 H 10.537388 10.067866 6.327537 8.914837 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745635 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722651269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2829 2488. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000765 -0.000003530 -0.000002492 2 9 0.000000477 -0.000002517 -0.000000581 3 9 -0.000000394 0.000001675 0.000000456 4 8 -0.000000304 0.000001757 0.000000702 5 7 0.000000130 -0.000001047 0.000003484 6 7 -0.000000104 -0.000000230 -0.000001684 7 7 -0.000000190 0.000000370 0.000004551 8 7 -0.000000001 -0.000001114 0.000006218 9 7 -0.000000621 0.000002488 -0.000000759 10 6 -0.000000102 0.000000123 0.000000249 11 6 0.000000168 -0.000000428 -0.000001770 12 6 0.000000194 -0.000001371 0.000001623 13 6 -0.000000245 0.000000480 0.000000325 14 6 -0.000000171 0.000001228 -0.000003142 15 6 0.000000381 -0.000001266 -0.000001996 16 6 0.000000303 -0.000000778 -0.000000013 17 6 -0.000000405 0.000002286 0.000000779 18 6 0.000000343 -0.000001454 -0.000001878 19 6 0.000000149 -0.000000460 0.000000059 20 6 -0.000000500 0.000002734 0.000000713 21 6 0.000000413 -0.000002124 0.000004568 22 6 0.000000664 -0.000003240 -0.000002328 23 6 -0.000000289 0.000001302 0.000000422 24 6 0.000000184 -0.000000584 -0.000001716 25 6 -0.000000230 0.000000492 0.000005942 26 6 0.000000393 -0.000001583 -0.000002069 27 6 -0.000000227 0.000001242 -0.000001163 28 6 0.000000148 -0.000000832 -0.000001717 29 6 -0.000000514 0.000002020 -0.000000948 30 6 -0.000000278 0.000000992 -0.000001206 31 6 0.000000064 0.000001969 -0.000001206 32 1 0.000000339 -0.000001482 -0.000002245 33 1 0.000000262 -0.000001652 0.000001625 34 1 0.000000514 -0.000002732 0.000001162 35 1 -0.000000381 0.000002299 -0.000002769 36 1 -0.000000274 0.000001792 -0.000003113 37 1 -0.000000049 0.000000790 -0.000004587 38 1 -0.000000389 0.000001772 0.000002057 39 1 -0.000000686 0.000003353 0.000000956 40 1 0.000000291 -0.000001548 -0.000000256 41 1 -0.000000825 0.000004074 0.000001074 42 1 0.000000534 -0.000003294 0.000004227 43 1 0.000000907 -0.000004338 -0.000002602 44 1 -0.000000456 0.000001472 0.000007039 45 1 0.000000638 -0.000002969 -0.000002611 46 1 -0.000000355 0.000001974 -0.000000800 47 1 0.000000374 -0.000001549 -0.000002174 48 1 -0.000000645 0.000003437 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007039 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000043 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -3.18D-11 DEPred=-2.85D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.38515230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 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0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 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0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000025 0.000004 NO Predicted change in Energy=-9.997686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737119 2.564723 2 9 0 -3.544771 -1.107342 1.738468 3 9 0 -7.011353 -1.099581 -1.401389 4 8 0 -0.866040 0.263469 -1.274699 5 7 0 -2.120238 2.042323 0.700324 6 7 0 1.542520 -1.025607 0.240069 7 7 0 -1.828620 2.733623 -0.426330 8 7 0 -3.467585 3.764060 0.718020 9 7 0 8.636012 0.981219 -1.648098 10 6 0 -1.556162 -0.220568 -0.145404 11 6 0 -0.890707 -1.571321 0.260462 12 6 0 -1.423940 0.804096 1.004481 13 6 0 -3.034903 -0.459608 -0.480257 14 6 0 -0.808311 -2.532573 -0.929253 15 6 0 0.475830 -1.395636 0.874104 16 6 0 -3.959171 -0.888774 0.467928 17 6 0 -3.520970 -0.258240 -1.770965 18 6 0 2.648809 -0.981823 1.064795 19 6 0 -5.295038 -1.111687 0.193906 20 6 0 -4.854978 -0.468464 -2.098787 21 6 0 -3.099369 2.671289 1.364242 22 6 0 2.405624 -1.334713 2.360983 23 6 0 -5.718582 -0.891551 -1.105055 24 6 0 3.945433 -0.568356 0.497399 25 6 0 -2.664409 3.753296 -0.371672 26 6 0 5.125011 -0.624044 1.248536 27 6 0 4.006328 -0.107683 -0.821915 28 6 0 6.332186 -0.226152 0.702683 29 6 0 5.208909 0.291838 -1.378934 30 6 0 6.379035 0.235016 -0.616888 31 6 0 7.627743 0.647685 -1.187534 32 1 0 -1.534394 -2.011855 1.025328 33 1 0 -0.367335 1.031227 1.152849 34 1 0 -1.840845 0.414377 1.931293 35 1 0 -0.152133 -2.126635 -1.698677 36 1 0 -1.796710 -2.698740 -1.361679 37 1 0 -0.410346 -3.496132 -0.604033 38 1 0 -1.061889 1.216682 -1.354013 39 1 0 -2.822826 0.065037 -2.532459 40 1 0 -5.975422 -1.444120 0.967265 41 1 0 -5.224038 -0.310123 -3.104685 42 1 0 -3.501636 2.306732 2.298549 43 1 0 3.091897 -1.375331 3.193026 44 1 0 -2.689551 4.510776 -1.142092 45 1 0 5.107726 -0.987269 2.269395 46 1 0 3.094595 -0.066098 -1.404048 47 1 0 7.240161 -0.273729 1.292412 48 1 0 5.246037 0.648946 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621162 4.258392 6.295938 0.000000 5 N 5.098872 3.609353 6.181567 2.939056 0.000000 6 N 2.557018 5.303999 8.710259 3.123684 4.799981 7 N 5.965172 4.731230 6.519580 2.783514 1.353620 8 N 7.173660 4.977734 6.380062 4.795112 2.186329 9 N 9.344852 12.814149 15.787041 9.536435 11.060648 10 C 3.868223 2.879220 5.666505 1.409208 2.480748 11 C 2.833560 3.073082 6.359764 2.392443 3.842349 12 C 3.690284 2.947925 6.374276 2.407943 1.452772 13 C 5.022899 2.366911 4.131611 2.420319 2.913768 14 C 3.907554 4.078753 6.383895 2.817892 5.030541 15 C 1.746420 4.122556 7.830928 3.028299 4.311534 16 C 5.224235 1.354168 3.585332 3.732543 3.467999 17 C 6.263110 3.610770 3.609324 2.750839 3.655394 18 C 2.534896 6.231374 9.970691 4.402062 5.658808 19 C 6.523385 2.334337 2.343256 4.864554 4.503732 20 C 7.400927 4.104795 2.352579 4.138415 4.649504 21 C 5.974357 3.823151 6.096868 4.212999 1.339807 22 C 1.715954 5.987188 10.143481 5.145499 5.886050 23 C 7.484981 3.585756 1.342516 4.990993 4.981474 24 C 3.981276 7.611433 11.132779 5.194472 6.606753 25 C 7.101081 5.371549 6.595958 4.028459 2.091107 26 C 4.702331 8.697053 12.431395 6.561028 7.739747 27 C 4.972724 8.035793 11.077407 4.907416 6.668923 28 C 6.075435 9.970137 13.536619 7.480924 8.751540 29 C 6.288948 9.396957 12.299242 6.075909 7.816898 30 C 6.760022 10.287447 13.479581 7.274932 8.788575 31 C 8.189624 11.681895 14.744552 8.502915 10.026572 32 H 2.768342 2.316965 6.059562 3.303623 4.109160 33 H 3.302362 3.874600 7.430172 2.594446 2.073587 34 H 3.426763 2.292635 6.335061 3.354311 2.059989 35 H 4.375176 4.935880 6.942055 2.530221 5.197004 36 H 4.777775 3.898612 5.454484 3.106187 5.180174 37 H 3.805466 4.584566 7.067710 3.846043 5.941343 38 H 5.231101 4.596654 6.384625 0.976351 2.453994 39 H 6.480293 4.487371 4.492150 2.334598 3.854112 40 H 6.918754 2.572205 2.608138 5.835071 5.204708 41 H 8.358694 5.187642 2.592095 4.761303 5.444784 42 H 5.873677 3.459979 6.132750 4.887678 2.128966 43 H 2.451548 6.799479 11.102268 6.189628 6.712694 44 H 8.037864 6.371207 7.086700 4.624110 3.132391 45 H 4.431612 8.669602 12.663308 7.057679 7.992739 46 H 4.903115 7.418947 10.158655 3.976427 6.005689 47 H 6.773650 10.826293 14.527362 8.519925 9.660834 48 H 7.111389 9.874358 12.421811 6.227035 8.113285 6 7 8 9 10 6 N 0.000000 7 N 5.093180 0.000000 8 N 6.947697 2.248898 0.000000 9 N 7.609873 10.680457 12.642776 0.000000 10 C 3.224671 2.979999 4.502921 10.372213 0.000000 11 C 2.493755 4.459137 5.942722 10.045718 1.559517 12 C 3.568196 2.435992 3.608314 10.405296 1.545851 13 C 4.668193 3.413905 4.411627 11.817364 1.534908 14 C 3.027320 5.387651 7.030849 10.102411 2.553247 15 C 1.294894 4.904324 6.495948 8.865637 2.559135 16 C 5.508107 4.296593 4.685410 12.907869 2.568488 17 C 5.502003 3.690980 4.730411 12.220621 2.550360 18 C 1.380567 6.006277 7.749447 6.860024 4.441382 19 C 6.838256 5.214131 5.233277 14.207301 3.858552 20 C 6.834372 4.712677 5.270059 13.576139 3.841790 21 C 6.039696 2.196551 1.321868 12.233139 3.608788 22 C 2.310579 6.499946 7.949302 7.762346 4.818614 23 C 7.385860 5.360443 5.483183 14.486426 4.323990 24 C 2.459530 6.715358 8.589024 5.385711 5.549928 25 C 6.396124 1.319570 1.353749 11.705264 4.131707 26 C 3.743327 7.901398 9.662795 4.826437 6.836953 27 C 2.835620 6.502009 8.556936 4.827242 5.604614 28 C 4.877914 8.754067 10.580999 3.505928 7.933809 29 C 4.218914 7.509765 9.577843 3.506100 6.895675 30 C 5.071038 8.581664 10.544765 2.591169 7.962236 31 C 6.470541 9.713566 11.681148 1.157571 9.283534 32 H 3.325164 4.971262 6.098595 10.933566 2.140046 33 H 2.951488 2.743595 4.155599 9.429108 2.160037 34 H 4.047339 3.307180 3.916464 11.085932 2.190176 35 H 2.800508 5.296374 7.178644 9.321632 2.831439 36 H 4.063918 5.512392 6.991763 11.066428 2.771015 37 H 3.260320 6.391629 7.987798 10.147579 3.500365 38 H 3.788390 1.936384 4.070605 9.705216 1.941836 39 H 5.285136 3.541973 4.966296 11.529374 2.717359 40 H 7.564616 6.049100 5.785889 15.040492 4.718577 41 H 7.581926 5.288368 5.856378 13.996078 4.713670 42 H 6.386340 3.225862 2.150125 12.831817 4.018087 43 H 3.353033 7.361707 8.692859 7.728327 5.838068 44 H 7.104388 2.100426 2.150102 11.873592 4.966243 45 H 4.102478 8.320148 9.925616 5.627655 7.129270 46 H 2.456158 5.747383 7.888947 5.644798 4.820537 47 H 5.842590 9.707781 11.458162 3.488538 8.913217 48 H 4.847529 7.635333 9.765404 3.488566 7.219165 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075141 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150299 3.095335 1.391945 3.818653 4.482312 17 C 3.573396 3.637195 1.393821 3.638625 4.925897 18 C 3.677313 4.447520 5.913077 4.281673 2.220235 19 C 4.428750 4.394618 2.447022 4.838505 5.817750 20 C 4.743185 4.798094 2.435651 4.690829 6.173754 21 C 4.908794 2.534343 3.634398 6.131006 5.437109 22 C 3.915861 4.591314 6.199822 4.752883 2.436930 23 C 5.063112 5.076348 2.789100 5.180214 6.522415 24 C 4.944727 5.565152 7.049306 5.337749 3.586704 25 C 5.647758 3.482864 4.230558 6.577853 6.158292 26 C 6.169480 6.707302 8.342659 6.602238 4.727625 27 C 5.224435 5.801281 7.058293 5.391879 4.123071 28 C 7.360382 7.830069 9.444374 7.679159 5.974445 29 C 6.585157 7.066665 8.326627 6.662315 5.506885 30 C 7.541999 7.989938 9.440519 7.708117 6.303167 31 C 8.921024 9.314631 10.743293 9.019299 7.718509 32 H 1.092440 2.818194 2.632069 2.149124 2.107983 33 H 2.800631 1.090878 3.464902 4.150937 2.584239 34 H 2.763591 1.088427 2.829346 4.234780 3.124224 35 H 2.166123 4.184942 3.545967 1.089664 2.747344 36 H 2.173305 4.243528 2.706240 1.091575 3.444015 37 H 2.164022 4.701771 4.015482 1.092057 2.717035 38 H 3.226266 2.421528 2.732430 3.781750 3.762085 39 H 3.769769 3.874666 2.128793 3.657338 4.961790 40 H 5.135180 5.076598 3.422168 5.610752 6.452106 41 H 5.629617 5.706792 3.420860 5.400966 7.035452 42 H 5.100005 2.872168 3.948701 6.410271 5.617545 43 H 4.949695 5.471052 7.202030 5.791719 3.495944 44 H 6.495760 4.466433 5.026133 7.293362 6.997884 45 H 6.352805 6.889968 8.610541 6.900638 4.854695 46 H 4.573720 5.193785 6.211198 4.641293 3.716931 47 H 8.298173 8.735631 10.428511 8.649628 6.869486 48 H 7.048102 7.490927 8.572886 6.996068 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635534 6.828710 0.000000 19 C 1.381781 2.781440 7.992498 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770502 4.311543 6.817363 4.527864 4.993274 22 C 6.655309 7.304540 1.365202 8.002885 8.564829 23 C 2.360044 2.382019 8.644630 1.383889 1.382865 24 C 7.911150 7.809534 1.474491 9.261405 9.175914 25 C 4.891846 4.334067 7.260516 5.559510 5.060117 26 C 9.121502 9.165380 2.508653 10.484630 10.527534 27 C 8.106970 7.588384 2.483274 9.410384 8.960096 28 C 10.315339 10.158969 3.777490 11.671991 11.535147 29 C 9.426475 8.755972 3.761400 10.713385 10.118205 30 C 10.455537 9.979243 4.268881 11.779431 11.353148 31 C 11.804992 11.200665 5.702461 13.114955 12.565608 32 H 2.729753 3.852390 4.308330 3.955251 4.813360 33 H 4.129989 4.489635 3.627293 5.458380 5.741181 34 H 2.885645 4.120916 4.780919 4.156782 5.109399 35 H 4.551924 3.852945 4.097883 5.573281 5.002637 36 H 3.361499 3.016062 5.347730 4.144500 3.856224 37 H 4.532281 4.639143 4.297111 5.493860 5.581739 38 H 4.018290 2.897640 4.945031 5.073155 4.216863 39 H 3.347142 1.082491 6.631360 3.863881 2.145306 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163780 8.934062 3.395327 1.083101 42 H 3.711034 4.810447 7.082706 4.396749 5.373064 43 H 7.574989 8.343806 2.209196 8.910943 9.590544 44 H 5.775746 4.881624 7.971015 6.339207 5.513363 45 H 9.244653 9.555647 2.738132 10.608518 10.890623 46 H 7.344161 6.628517 2.670666 8.604223 7.990011 47 H 11.246470 11.188675 4.651206 12.611110 12.563063 48 H 9.763943 8.836350 4.628265 10.997759 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880878 0.000000 23 C 5.064734 8.843785 0.000000 24 C 7.802304 2.535993 9.801300 0.000000 25 C 2.091251 7.685082 5.607176 7.944934 0.000000 26 C 8.860757 3.022855 11.099300 1.399540 9.080818 27 C 7.936806 3.768116 9.760557 1.398756 7.720661 28 C 9.888734 4.404175 12.203757 2.419884 9.895907 29 C 9.067208 4.948844 10.994793 2.420110 8.659411 30 C 9.985011 5.207664 12.159761 2.794542 9.706818 31 C 11.210596 6.617583 13.435045 4.228140 10.781412 32 H 4.949327 4.215001 4.827115 5.691300 6.038668 33 H 3.193508 3.840125 6.118092 4.646316 3.874323 34 H 2.645577 4.612640 5.095262 6.041757 4.138876 35 H 6.409972 4.863137 5.732641 4.903165 6.530395 36 H 6.161556 5.777404 4.325837 6.400540 6.584967 37 H 7.010137 4.625229 5.933989 5.362633 7.595327 38 H 3.695417 5.686340 5.117754 5.629153 3.157131 39 H 4.696094 7.296696 3.367186 7.442483 4.277540 40 H 5.036453 8.496843 2.160048 9.970511 6.306243 41 H 5.777053 9.441136 2.140363 9.854993 5.525616 42 H 1.080579 6.939722 5.169950 8.183466 3.150171 43 H 7.619143 1.079313 9.814890 2.940431 8.493818 44 H 3.135821 8.508942 6.193669 8.515194 1.080719 45 H 9.031099 2.725887 11.340415 2.160181 9.479150 46 H 7.315866 4.032310 8.856796 2.142823 6.987109 47 H 10.751007 5.063623 13.193125 3.402070 10.820657 48 H 9.376416 5.889395 11.147960 3.402579 8.736861 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398621 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806138 6.143108 8.073160 7.520612 8.388544 33 H 5.737155 4.932113 6.831342 6.168559 7.019932 34 H 7.075848 6.483990 8.289644 7.789200 8.607661 35 H 6.228330 4.705069 7.171106 5.889993 7.028785 36 H 7.682956 6.378101 8.743811 7.617253 8.718053 37 H 6.505466 5.571002 7.606709 6.820939 7.747085 38 H 6.959832 5.265348 7.809233 6.338680 7.541511 39 H 8.828299 7.042239 9.714175 8.117316 9.400668 40 H 11.134237 10.228516 12.370556 11.558869 12.568279 41 H 11.231736 9.510608 12.167556 10.591834 11.879294 42 H 9.171206 8.481522 10.279414 9.667330 10.508066 43 H 2.911877 4.308464 4.245221 5.306977 5.283365 44 H 9.651366 8.140483 10.355357 8.957745 10.039782 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339411 3.261692 0.000000 34 H 9.971744 2.607927 1.776995 0.000000 35 H 8.275542 3.056800 4.260236 4.741853 0.000000 36 H 10.002460 2.497684 4.720023 4.531789 1.773557 37 H 9.062151 2.474142 4.856487 4.875067 1.772129 38 H 8.709833 4.038313 2.607903 3.470403 3.481984 39 H 10.552853 4.316409 4.532599 4.583820 3.554043 40 H 13.930718 4.477547 6.132897 4.634446 6.440789 41 H 13.029242 5.793650 6.596467 6.109990 5.567836 42 H 11.779995 4.913382 3.572588 2.544428 6.844832 43 H 6.622371 5.148460 4.681894 5.396940 5.917512 44 H 11.016900 6.969707 4.771447 5.191000 7.127657 45 H 4.579729 6.834854 5.941153 7.096588 6.686544 46 H 4.594105 5.578115 4.441487 5.976112 3.856664 47 H 2.673828 8.949035 7.719869 9.129421 8.186933 48 H 2.673286 8.049713 6.655084 8.309802 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983785 4.816387 0.000000 39 H 3.172082 4.713895 2.411622 0.000000 40 H 4.945673 6.135943 6.050702 4.946158 0.000000 41 H 4.526604 6.290909 4.766494 2.496799 4.293169 42 H 6.431080 7.187092 4.525680 5.368856 4.686238 43 H 6.811404 5.584010 6.681918 8.357020 9.336756 44 H 7.267909 8.342353 3.680387 4.659987 7.120893 45 H 7.986555 6.708212 7.486697 9.330531 11.168725 46 H 5.554949 4.968880 4.350217 6.025477 9.475614 47 H 9.725734 8.515318 8.840188 10.770706 13.271291 48 H 7.866938 7.239306 6.419477 8.091022 11.901733 41 42 43 44 45 41 H 0.000000 42 H 6.245762 0.000000 43 H 10.485733 7.604759 0.000000 44 H 5.789340 4.165970 9.320120 0.000000 45 H 11.665531 9.218048 2.251056 10.132338 0.000000 46 H 8.494196 7.927787 4.779873 7.380565 4.288990 47 H 13.217111 11.093119 4.694034 11.287935 2.451716 48 H 10.537392 10.067838 6.327540 8.914799 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745637 0.0626626 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7734824773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1646 862. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000739 -0.000003612 -0.000002214 2 9 0.000000546 -0.000002586 -0.000000292 3 9 -0.000000363 0.000001620 0.000000397 4 8 -0.000000279 0.000001686 0.000000711 5 7 0.000000125 -0.000000999 0.000003238 6 7 0.000000121 -0.000000765 -0.000001649 7 7 -0.000000375 0.000000800 0.000004389 8 7 0.000000207 -0.000001151 0.000006259 9 7 -0.000000320 0.000002409 -0.000000936 10 6 0.000000082 -0.000000039 0.000000178 11 6 0.000000132 -0.000000494 -0.000001987 12 6 0.000000245 -0.000001747 0.000001614 13 6 0.000000048 0.000000573 0.000000540 14 6 -0.000000234 0.000001334 -0.000003019 15 6 0.000000305 -0.000000808 -0.000002146 16 6 0.000000262 -0.000000758 -0.000000155 17 6 -0.000000614 0.000002375 0.000000506 18 6 0.000000604 -0.000001272 -0.000001826 19 6 -0.000000330 -0.000000539 -0.000000378 20 6 -0.000000541 0.000002708 0.000000774 21 6 0.000000116 -0.000001711 0.000004784 22 6 0.000000583 -0.000003004 -0.000002601 23 6 -0.000000020 0.000001276 0.000000779 24 6 -0.000000007 -0.000000619 -0.000001692 25 6 -0.000000084 0.000000196 0.000005888 26 6 0.000000204 -0.000001501 -0.000002204 27 6 -0.000000153 0.000001173 -0.000000903 28 6 0.000000287 -0.000000725 -0.000002299 29 6 -0.000000195 0.000002080 -0.000000778 30 6 -0.000000041 0.000000962 -0.000001182 31 6 -0.000000781 0.000001853 -0.000000796 32 1 0.000000312 -0.000001561 -0.000002202 33 1 0.000000274 -0.000001578 0.000001638 34 1 0.000000455 -0.000002757 0.000001296 35 1 -0.000000391 0.000002293 -0.000002785 36 1 -0.000000321 0.000001753 -0.000003135 37 1 0.000000001 0.000000763 -0.000004615 38 1 -0.000000451 0.000001835 0.000002049 39 1 -0.000000710 0.000003410 0.000000928 40 1 0.000000404 -0.000001581 -0.000000257 41 1 -0.000000759 0.000004083 0.000001116 42 1 0.000000580 -0.000003338 0.000004302 43 1 0.000000876 -0.000004314 -0.000002553 44 1 -0.000000483 0.000001449 0.000007119 45 1 0.000000671 -0.000003069 -0.000002555 46 1 -0.000000389 0.000002105 -0.000000808 47 1 0.000000334 -0.000001681 -0.000002193 48 1 -0.000000676 0.000003474 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007119 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000126 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.14D-11 DEPred=-1.00D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.65131658D-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: 0.18781 0.81219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R45 2.61581 0.00000 -0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 0.00000 -0.00000 2.64098 R50 2.04818 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D78 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D79 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 -0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 -0.00000 0.00000 -0.00000 0.00000 -3.13402 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00295 D89 -3.03544 0.00000 0.00003 -0.00000 0.00002 -3.03542 D90 0.10675 0.00000 0.00002 -0.00000 0.00002 0.10678 D91 0.11096 0.00000 0.00002 -0.00000 0.00002 0.11098 D92 -3.03003 0.00000 0.00002 -0.00000 0.00002 -3.03001 D93 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D96 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-3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.161488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737080 2.564734 2 9 0 -3.544777 -1.107355 1.738461 3 9 0 -7.011343 -1.099612 -1.401414 4 8 0 -0.866040 0.263485 -1.274689 5 7 0 -2.120257 2.042328 0.700332 6 7 0 1.542524 -1.025599 0.240071 7 7 0 -1.828643 2.733629 -0.426322 8 7 0 -3.467602 3.764067 0.718036 9 7 0 8.636028 0.981167 -1.648118 10 6 0 -1.556165 -0.220559 -0.145398 11 6 0 -0.890703 -1.571309 0.260467 12 6 0 -1.423955 0.804103 1.004489 13 6 0 -3.034903 -0.459608 -0.480259 14 6 0 -0.808303 -2.532561 -0.929247 15 6 0 0.475832 -1.395617 0.874109 16 6 0 -3.959172 -0.888786 0.467920 17 6 0 -3.520965 -0.258239 -1.770969 18 6 0 2.648813 -0.981807 1.064798 19 6 0 -5.295036 -1.111709 0.193890 20 6 0 -4.854970 -0.468474 -2.098799 21 6 0 -3.099384 2.671295 1.364255 22 6 0 2.405624 -1.334678 2.360991 23 6 0 -5.718575 -0.891572 -1.105072 24 6 0 3.945438 -0.568353 0.497398 25 6 0 -2.664431 3.753303 -0.371660 26 6 0 5.125019 -0.624061 1.248528 27 6 0 4.006332 -0.107673 -0.821914 28 6 0 6.332197 -0.226183 0.702671 29 6 0 5.208916 0.291836 -1.378936 30 6 0 6.379046 0.234993 -0.616898 31 6 0 7.627756 0.647647 -1.187548 32 1 0 -1.534388 -2.011847 1.025334 33 1 0 -0.367353 1.031239 1.152865 34 1 0 -1.840864 0.414380 1.931299 35 1 0 -0.152132 -2.126617 -1.698674 36 1 0 -1.796703 -2.698737 -1.361669 37 1 0 -0.410329 -3.496116 -0.604029 38 1 0 -1.061898 1.216695 -1.354003 39 1 0 -2.822821 0.065045 -2.532459 40 1 0 -5.975420 -1.444151 0.967244 41 1 0 -5.224026 -0.310132 -3.104698 42 1 0 -3.501648 2.306738 2.298564 43 1 0 3.091896 -1.375285 3.193035 44 1 0 -2.689576 4.510784 -1.142079 45 1 0 5.107735 -0.987295 2.269384 46 1 0 3.094597 -0.066072 -1.404042 47 1 0 7.240174 -0.273777 1.292394 48 1 0 5.246043 0.648949 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739297 4.677174 0.000000 4 O 4.621152 4.258392 6.295939 0.000000 5 N 5.098858 3.609359 6.181573 2.939057 0.000000 6 N 2.557018 5.304007 8.710258 3.123686 4.799999 7 N 5.965158 4.731232 6.519580 2.783513 1.353620 8 N 7.173644 4.977748 6.380089 4.795117 2.186329 9 N 9.344852 12.814165 15.787043 9.536446 11.060694 10 C 3.868216 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073080 6.359763 2.392443 3.842351 12 C 3.690271 2.947927 6.374277 2.407943 1.452773 13 C 5.022896 2.366911 4.131611 2.420319 2.913770 14 C 3.907561 4.078745 6.383885 2.817895 5.030543 15 C 1.746420 4.122559 7.830927 3.028295 4.311536 16 C 5.224235 1.354168 3.585332 3.732543 3.468004 17 C 6.263108 3.610770 3.609324 2.750839 3.655396 18 C 2.534896 6.231383 9.970692 4.402061 5.658821 19 C 6.523387 2.334337 2.343256 4.864554 4.503738 20 C 7.400926 4.104795 2.352579 4.138416 4.649507 21 C 5.974341 3.823166 6.096892 4.213004 1.339807 22 C 1.715954 5.987194 10.143482 5.145491 5.886048 23 C 7.484982 3.585755 1.342516 4.990994 4.981480 24 C 3.981276 7.611444 11.132780 5.194475 6.606777 25 C 7.101065 5.371556 6.595970 4.028462 2.091107 26 C 4.702331 8.697067 12.431397 6.561033 7.739779 27 C 4.972724 8.035803 11.077407 4.907420 6.668945 28 C 6.075435 9.970152 13.536622 7.480932 8.751579 29 C 6.288948 9.396969 12.299242 6.075916 7.816928 30 C 6.760022 10.287461 13.479583 7.274941 8.788612 31 C 8.189623 11.681911 14.744554 8.502926 10.026614 32 H 2.768343 2.316963 6.059564 3.303623 4.109161 33 H 3.302343 3.874601 7.430174 2.594447 2.073586 34 H 3.426755 2.292637 6.335062 3.354312 2.059989 35 H 4.375185 4.935872 6.942037 2.530220 5.197004 36 H 4.777779 3.898598 5.454471 3.106196 5.180177 37 H 3.805476 4.584561 7.067704 3.846044 5.941344 38 H 5.231090 4.596654 6.384624 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334599 3.854112 40 H 6.918757 2.572204 2.608139 5.835071 5.204715 41 H 8.358692 5.187642 2.592095 4.761303 5.444787 42 H 5.873662 3.460001 6.132783 4.887683 2.128966 43 H 2.451548 6.799485 11.102270 6.189619 6.712689 44 H 8.037849 6.371213 7.086711 4.624112 3.132391 45 H 4.431611 8.669617 12.663311 7.057683 7.992773 46 H 4.903115 7.418953 10.158653 3.976428 6.005701 47 H 6.773650 10.826310 14.527366 8.519934 9.660878 48 H 7.111388 9.874369 12.421809 6.227043 8.113312 6 7 8 9 10 6 N 0.000000 7 N 5.093196 0.000000 8 N 6.947713 2.248898 0.000000 9 N 7.609872 10.680507 12.642826 0.000000 10 C 3.224678 2.979999 4.502927 10.372227 0.000000 11 C 2.493755 4.459137 5.942728 10.045717 1.559517 12 C 3.568213 2.435993 3.608314 10.405332 1.545851 13 C 4.668196 3.413903 4.411640 11.817374 1.534907 14 C 3.027314 5.387651 7.030855 10.102398 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559134 16 C 5.508112 4.296593 4.685428 12.907881 2.568488 17 C 5.502004 3.690977 4.730427 12.220626 2.550360 18 C 1.380567 6.006289 7.749458 6.860023 4.441386 19 C 6.838259 5.214132 5.233300 14.207310 3.858552 20 C 6.834372 4.712674 5.270080 13.576141 3.841790 21 C 6.039712 2.196551 1.321868 12.233185 3.608794 22 C 2.310579 6.499943 7.949295 7.762346 4.818612 23 C 7.385860 5.360443 5.483208 14.486430 4.323990 24 C 2.459530 6.715382 8.589046 5.385711 5.549936 25 C 6.396139 1.319570 1.353749 11.705317 4.131710 26 C 3.743326 7.901432 9.662827 4.826437 6.836964 27 C 2.835622 6.502032 8.556956 4.827242 5.604622 28 C 4.877913 8.754109 10.581039 3.505928 7.933821 29 C 4.218915 7.509798 9.577872 3.506099 6.895686 30 C 5.071038 8.581705 10.544804 2.591169 7.962249 31 C 6.470540 9.713612 11.681194 1.157571 9.283548 32 H 3.325163 4.971261 6.098600 10.933564 2.140047 33 H 2.951509 2.743598 4.155595 9.429150 2.160037 34 H 4.047358 3.307180 3.916463 11.085969 2.190176 35 H 2.800506 5.296373 7.178648 9.321622 2.831436 36 H 4.063914 5.512395 6.991774 11.066418 2.771018 37 H 3.260305 6.391629 7.987805 10.147549 3.500365 38 H 3.788400 1.936383 4.070609 9.705243 1.941836 39 H 5.285136 3.541969 4.966308 11.529377 2.717360 40 H 7.564618 6.049102 5.785913 15.040502 4.718577 41 H 7.581924 5.288365 5.856399 13.996076 4.713669 42 H 6.386355 3.225862 2.150125 12.831858 4.018095 43 H 3.353033 7.361700 8.692846 7.728326 5.838065 44 H 7.104403 2.100426 2.150102 11.873650 4.966246 45 H 4.102476 8.320183 9.925650 5.627656 7.129279 46 H 2.456161 5.747395 7.888956 5.644798 4.820543 47 H 5.842588 9.707828 11.458209 3.488538 8.913230 48 H 4.847530 7.635363 9.765432 3.488565 7.219176 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150298 3.095336 1.391945 3.818645 4.482313 17 C 3.573396 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447533 5.913080 4.281670 2.220235 19 C 4.428749 4.394619 2.447022 4.838495 5.817751 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908799 2.534343 3.634411 6.131012 5.437112 22 C 3.915861 4.591314 6.199821 4.752885 2.436930 23 C 5.063110 5.076349 2.789100 5.180205 6.522415 24 C 4.944727 5.565174 7.049312 5.337742 3.586703 25 C 5.647760 3.482865 4.230563 6.577857 6.158293 26 C 6.169478 6.707330 8.342666 6.602226 4.727624 27 C 5.224436 5.801302 7.058298 5.391875 4.123072 28 C 7.360381 7.830101 9.444383 7.679146 5.974444 29 C 6.585158 7.066690 8.326634 6.662309 5.506886 30 C 7.541999 7.989969 9.440528 7.708106 6.303167 31 C 8.921024 9.314665 10.743303 9.019287 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150939 2.584240 34 H 2.763593 1.088427 2.829346 4.234780 3.124231 35 H 2.166123 4.184943 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421529 2.732429 3.781752 3.762084 39 H 3.769770 3.874666 2.128794 3.657339 4.961789 40 H 5.135177 5.076600 3.422168 5.610741 6.452107 41 H 5.629617 5.706792 3.420859 5.400961 7.035450 42 H 5.100012 2.872168 3.948719 6.410279 5.617548 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495763 4.466434 5.026137 7.293366 6.997885 45 H 6.352801 6.889996 8.610548 6.900623 4.854693 46 H 4.573723 5.193798 6.211200 4.641296 3.716933 47 H 8.298171 8.735666 10.428520 8.649612 6.869484 48 H 7.048104 7.490951 8.572892 6.996064 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828710 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770520 4.311558 6.817374 4.527887 4.993293 22 C 6.655312 7.304538 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809535 1.474491 9.261410 9.175914 25 C 4.891854 4.334073 7.260526 5.559521 5.060125 26 C 9.121511 9.165382 2.508653 10.484638 10.527535 27 C 8.106976 7.588384 2.483274 9.410388 8.960094 28 C 10.315350 10.158973 3.777490 11.672000 11.535149 29 C 9.426483 8.755975 3.761400 10.713390 10.118205 30 C 10.455546 9.979247 4.268880 11.779439 11.353150 31 C 11.805003 11.200669 5.702461 13.114963 12.565610 32 H 2.729753 3.852393 4.308330 3.955253 4.813364 33 H 4.129989 4.489636 3.627308 5.458381 5.741182 34 H 2.885645 4.120915 4.780937 4.156783 5.109399 35 H 4.551913 3.852933 4.097885 5.573267 5.002622 36 H 3.361487 3.016063 5.347728 4.144486 3.856220 37 H 4.532277 4.639143 4.297101 5.493855 5.581737 38 H 4.018289 2.897637 4.945037 5.073155 4.216860 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711059 4.810466 7.082716 4.396780 5.373089 43 H 7.574992 8.343804 2.209195 8.910947 9.590542 44 H 5.775753 4.881628 7.971026 6.339216 5.513370 45 H 9.244663 9.555650 2.738131 10.608526 10.890624 46 H 7.344164 6.628516 2.670667 8.604225 7.990008 47 H 11.246482 11.188680 4.651205 12.611120 12.563066 48 H 9.763950 8.836352 4.628265 10.997764 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880873 0.000000 23 C 5.064756 8.843786 0.000000 24 C 7.802325 2.535992 9.801302 0.000000 25 C 2.091251 7.685077 5.607187 7.944957 0.000000 26 C 8.860789 3.022856 11.099303 1.399540 9.080852 27 C 7.936825 3.768115 9.760558 1.398756 7.720683 28 C 9.888771 4.404176 12.203761 2.419884 9.895950 29 C 9.067236 4.948843 10.994794 2.420110 8.659443 30 C 9.985047 5.207664 12.159765 2.794542 9.706860 31 C 11.210637 6.617583 13.435049 4.228140 10.781460 32 H 4.949332 4.215001 4.827118 5.691299 6.038671 33 H 3.193503 3.840122 6.118093 4.646342 3.874323 34 H 2.645576 4.612646 5.095263 6.041781 4.138876 35 H 6.409976 4.863144 5.732624 4.903163 6.530396 36 H 6.161565 5.777405 4.325826 6.400535 6.584975 37 H 7.010143 4.625229 5.933984 5.362615 7.595331 38 H 3.695421 5.686335 5.117753 5.629165 3.157133 39 H 4.696105 7.296692 3.367186 7.442483 4.277544 40 H 5.036476 8.496848 2.160049 9.970517 6.306254 41 H 5.777071 9.441134 2.140363 9.854991 5.525624 42 H 1.080579 6.939717 5.169980 8.183485 3.150172 43 H 7.619133 1.079313 9.814892 2.940431 8.493808 44 H 3.135821 8.508936 6.193678 8.515217 1.080719 45 H 9.031132 2.725889 11.340419 2.160181 9.479185 46 H 7.315876 4.032309 8.856795 2.142823 6.987120 47 H 10.751050 5.063624 13.193130 3.402070 10.820705 48 H 9.376441 5.889394 11.147960 3.402579 8.736890 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520612 8.388542 33 H 5.737187 4.932138 6.831380 6.168590 7.019968 34 H 7.075879 6.484012 8.289679 7.789227 8.607694 35 H 6.228323 4.705069 7.171098 5.889990 7.028778 36 H 7.682945 6.378100 8.743800 7.617251 8.718045 37 H 6.505440 5.570989 7.606680 6.820921 7.747060 38 H 6.959849 5.265361 7.809254 6.338698 7.541532 39 H 8.828301 7.042239 9.714177 8.117317 9.400670 40 H 11.134246 10.228521 12.370566 11.558874 12.568288 41 H 11.231735 9.510605 12.167555 10.591831 11.879292 42 H 9.171234 8.481540 10.279449 9.667355 10.508099 43 H 2.911879 4.308463 4.245222 5.306975 5.283364 44 H 9.651400 8.140505 10.355402 8.957778 10.039826 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339450 3.261688 0.000000 34 H 9.971779 2.607925 1.776995 0.000000 35 H 8.275533 3.056800 4.260241 4.741855 0.000000 36 H 10.002451 2.497681 4.720026 4.531786 1.773557 37 H 9.062123 2.474144 4.856487 4.875069 1.772128 38 H 8.709857 4.038313 2.607906 3.470405 3.481984 39 H 10.552855 4.316414 4.532600 4.583820 3.554034 40 H 13.930727 4.477546 6.132898 4.634447 6.440774 41 H 13.029240 5.793653 6.596468 6.109989 5.567820 42 H 11.780033 4.913389 3.572580 2.544426 6.844838 43 H 6.622371 5.148460 4.681886 5.396943 5.917520 44 H 11.016952 6.969709 4.771448 5.191000 7.127658 45 H 4.579729 6.834850 5.941185 7.096620 6.686535 46 H 4.594104 5.578118 4.441504 5.976127 3.856670 47 H 2.673828 8.949031 7.719909 9.129458 8.186923 48 H 2.673286 8.049715 6.655113 8.309827 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816388 0.000000 39 H 3.172091 4.713897 2.411618 0.000000 40 H 4.945655 6.135935 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766491 2.496798 4.293170 42 H 6.431090 7.187100 4.525685 5.368871 4.686270 43 H 6.811406 5.584013 6.681911 8.357016 9.336761 44 H 7.267918 8.342356 3.680389 4.659989 7.120903 45 H 7.986542 6.708183 7.486714 9.330532 11.168734 46 H 5.554956 4.968876 4.350223 6.025475 9.475616 47 H 9.725720 8.515285 8.840211 10.770709 13.271301 48 H 7.866938 7.239292 6.419494 8.091022 11.901738 41 42 43 44 45 41 H 0.000000 42 H 6.245785 0.000000 43 H 10.485731 7.604748 0.000000 44 H 5.789347 4.165970 9.320109 0.000000 45 H 11.665530 9.218079 2.251061 10.132374 0.000000 46 H 8.494191 7.927796 4.779871 7.380575 4.288990 47 H 13.217111 11.093159 4.694036 11.287985 2.451716 48 H 10.537388 10.067861 6.327538 8.914830 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745635 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7724102044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1528 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3247 507. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 -0.000003554 -0.000002410 2 9 0.000000504 -0.000002548 -0.000000435 3 9 -0.000000314 0.000001669 0.000000472 4 8 -0.000000331 0.000001701 0.000000721 5 7 0.000000144 -0.000001032 0.000003445 6 7 0.000000092 -0.000000334 -0.000001672 7 7 -0.000000243 0.000000480 0.000004336 8 7 0.000000120 -0.000001120 0.000006264 9 7 -0.000000434 0.000002512 -0.000000852 10 6 -0.000000024 0.000000117 0.000000204 11 6 0.000000110 -0.000000423 -0.000001812 12 6 0.000000239 -0.000001480 0.000001608 13 6 -0.000000079 0.000000546 0.000000306 14 6 -0.000000166 0.000001230 -0.000003144 15 6 0.000000328 -0.000001194 -0.000001990 16 6 0.000000160 -0.000000800 -0.000000040 17 6 -0.000000484 0.000002303 0.000000667 18 6 0.000000339 -0.000001388 -0.000001942 19 6 0.000000039 -0.000000481 -0.000000047 20 6 -0.000000532 0.000002710 0.000000778 21 6 0.000000228 -0.000001985 0.000004655 22 6 0.000000676 -0.000003201 -0.000002398 23 6 -0.000000263 0.000001302 0.000000453 24 6 0.000000139 -0.000000584 -0.000001706 25 6 -0.000000201 0.000000382 0.000006007 26 6 0.000000342 -0.000001571 -0.000002117 27 6 -0.000000199 0.000001227 -0.000001095 28 6 0.000000205 -0.000000780 -0.000001918 29 6 -0.000000351 0.000002025 -0.000000851 30 6 -0.000000148 0.000001027 -0.000001262 31 6 -0.000000433 0.000001833 -0.000000975 32 1 0.000000340 -0.000001492 -0.000002233 33 1 0.000000287 -0.000001631 0.000001638 34 1 0.000000496 -0.000002748 0.000001197 35 1 -0.000000383 0.000002305 -0.000002767 36 1 -0.000000277 0.000001785 -0.000003113 37 1 -0.000000043 0.000000790 -0.000004586 38 1 -0.000000417 0.000001795 0.000002084 39 1 -0.000000676 0.000003375 0.000000965 40 1 0.000000319 -0.000001557 -0.000000272 41 1 -0.000000812 0.000004080 0.000001091 42 1 0.000000555 -0.000003299 0.000004238 43 1 0.000000901 -0.000004328 -0.000002591 44 1 -0.000000447 0.000001454 0.000007058 45 1 0.000000642 -0.000002987 -0.000002592 46 1 -0.000000364 0.000002003 -0.000000796 47 1 0.000000353 -0.000001577 -0.000002183 48 1 -0.000000659 0.000003442 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007058 RMS 0.000001921 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 0.000000023 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -3.18D-11 DEPred=-6.16D-11 R= 5.17D-01 Trust test= 5.17D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.01078425D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.207006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737075 2.564734 2 9 0 -3.544777 -1.107362 1.738459 3 9 0 -7.011343 -1.099625 -1.401418 4 8 0 -0.866043 0.263486 -1.274689 5 7 0 -2.120260 2.042330 0.700332 6 7 0 1.542524 -1.025597 0.240071 7 7 0 -1.828649 2.733628 -0.426325 8 7 0 -3.467591 3.764079 0.718045 9 7 0 8.636030 0.981158 -1.648119 10 6 0 -1.556167 -0.220559 -0.145399 11 6 0 -0.890704 -1.571308 0.260467 12 6 0 -1.423959 0.804104 1.004489 13 6 0 -3.034904 -0.459610 -0.480260 14 6 0 -0.808302 -2.532559 -0.929248 15 6 0 0.475831 -1.395614 0.874109 16 6 0 -3.959173 -0.888792 0.467918 17 6 0 -3.520967 -0.258240 -1.770970 18 6 0 2.648812 -0.981803 1.064798 19 6 0 -5.295037 -1.111719 0.193887 20 6 0 -4.854971 -0.468478 -2.098800 21 6 0 -3.099375 2.671305 1.364263 22 6 0 2.405623 -1.334673 2.360992 23 6 0 -5.718575 -0.891580 -1.105075 24 6 0 3.945438 -0.568351 0.497399 25 6 0 -2.664429 3.753308 -0.371658 26 6 0 5.125019 -0.624062 1.248528 27 6 0 4.006332 -0.107670 -0.821913 28 6 0 6.332198 -0.226186 0.702670 29 6 0 5.208916 0.291836 -1.378936 30 6 0 6.379047 0.234990 -0.616898 31 6 0 7.627757 0.647640 -1.187549 32 1 0 -1.534388 -2.011846 1.025333 33 1 0 -0.367356 1.031239 1.152866 34 1 0 -1.840869 0.414381 1.931298 35 1 0 -0.152133 -2.126614 -1.698675 36 1 0 -1.796702 -2.698737 -1.361669 37 1 0 -0.410326 -3.496113 -0.604030 38 1 0 -1.061904 1.216696 -1.354005 39 1 0 -2.822823 0.065048 -2.532459 40 1 0 -5.975419 -1.444164 0.967240 41 1 0 -5.224027 -0.310136 -3.104699 42 1 0 -3.501634 2.306752 2.298576 43 1 0 3.091894 -1.375278 3.193037 44 1 0 -2.689575 4.510788 -1.142077 45 1 0 5.107735 -0.987296 2.269384 46 1 0 3.094597 -0.066067 -1.404041 47 1 0 7.240175 -0.273783 1.292393 48 1 0 5.246045 0.648950 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621151 4.258393 6.295939 0.000000 5 N 5.098856 3.609366 6.181580 2.939057 0.000000 6 N 2.557018 5.304007 8.710258 3.123688 4.800000 7 N 5.965157 4.731236 6.519581 2.783511 1.353620 8 N 7.173639 4.977765 6.380119 4.795122 2.186329 9 N 9.344852 12.814168 15.787045 9.536450 11.060700 10 C 3.868216 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359762 2.392442 3.842352 12 C 3.690270 2.947929 6.374279 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913774 14 C 3.907562 4.078742 6.383882 2.817895 5.030544 15 C 1.746420 4.122558 7.830926 3.028295 4.311536 16 C 5.224234 1.354168 3.585332 3.732543 3.468010 17 C 6.263107 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231383 9.970691 4.402062 5.658821 19 C 6.523386 2.334337 2.343256 4.864555 4.503745 20 C 7.400925 4.104795 2.352579 4.138415 4.649510 21 C 5.974337 3.823184 6.096917 4.213008 1.339807 22 C 1.715954 5.987193 10.143481 5.145492 5.886047 23 C 7.484981 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611444 11.132780 5.194477 6.606778 25 C 7.101063 5.371566 6.595985 4.028464 2.091107 26 C 4.702331 8.697068 12.431398 6.561036 7.739782 27 C 4.972724 8.035804 11.077408 4.907423 6.668947 28 C 6.075434 9.970154 13.536623 7.480936 8.751583 29 C 6.288948 9.396971 12.299244 6.075920 7.816931 30 C 6.760021 10.287463 13.479584 7.274945 8.788616 31 C 8.189623 11.681913 14.744556 8.502929 10.026619 32 H 2.768343 2.316960 6.059563 3.303623 4.109162 33 H 3.302338 3.874602 7.430175 2.594448 2.073587 34 H 3.426755 2.292639 6.335061 3.354312 2.059989 35 H 4.375187 4.935869 6.942033 2.530219 5.197004 36 H 4.777779 3.898594 5.454468 3.106197 5.180179 37 H 3.805478 4.584558 7.067702 3.846043 5.941345 38 H 5.231090 4.596655 6.384623 0.976351 2.453994 39 H 6.480290 4.487371 4.492150 2.334599 3.854112 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358692 5.187642 2.592095 4.761303 5.444789 42 H 5.873657 3.460025 6.132815 4.887689 2.128966 43 H 2.451548 6.799484 11.102270 6.189619 6.712687 44 H 8.037846 6.371222 7.086725 4.624114 3.132391 45 H 4.431611 8.669617 12.663311 7.057686 7.992775 46 H 4.903115 7.418955 10.158654 3.976431 6.005701 47 H 6.773650 10.826312 14.527367 8.519937 9.660882 48 H 7.111389 9.874371 12.421812 6.227046 8.113315 6 7 8 9 10 6 N 0.000000 7 N 5.093198 0.000000 8 N 6.947712 2.248898 0.000000 9 N 7.609872 10.680517 12.642825 0.000000 10 C 3.224680 2.979997 4.502934 10.372231 0.000000 11 C 2.493755 4.459136 5.942733 10.045717 1.559517 12 C 3.568215 2.435994 3.608315 10.405338 1.545851 13 C 4.668197 3.413902 4.411655 11.817378 1.534907 14 C 3.027313 5.387649 7.030863 10.102395 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508112 4.296595 4.685448 12.907884 2.568488 17 C 5.502005 3.690973 4.730444 12.220629 2.550360 18 C 1.380567 6.006291 7.749453 6.860023 4.441387 19 C 6.838259 5.214134 5.233326 14.207313 3.858552 20 C 6.834372 4.712672 5.270103 13.576144 3.841790 21 C 6.039712 2.196551 1.321868 12.233184 3.608801 22 C 2.310578 6.499944 7.949288 7.762346 4.818612 23 C 7.385860 5.360444 5.483235 14.486433 4.323990 24 C 2.459530 6.715386 8.589041 5.385711 5.549937 25 C 6.396139 1.319570 1.353749 11.705322 4.131713 26 C 3.743326 7.901438 9.662822 4.826437 6.836966 27 C 2.835622 6.502036 8.556953 4.827242 5.604625 28 C 4.877913 8.754116 10.581035 3.505928 7.933824 29 C 4.218915 7.509803 9.577869 3.506099 6.895688 30 C 5.071038 8.581712 10.544800 2.591169 7.962252 31 C 6.470540 9.713621 11.681191 1.157571 9.283551 32 H 3.325163 4.971260 6.098607 10.933564 2.140047 33 H 2.951510 2.743602 4.155591 9.429157 2.160037 34 H 4.047361 3.307180 3.916463 11.085977 2.190176 35 H 2.800507 5.296370 7.178653 9.321620 2.831436 36 H 4.063914 5.512393 6.991786 11.066416 2.771018 37 H 3.260303 6.391627 7.987812 10.147543 3.500365 38 H 3.788403 1.936381 4.070612 9.705251 1.941836 39 H 5.285138 3.541963 4.966320 11.529381 2.717360 40 H 7.564618 6.049105 5.785940 15.040503 4.718577 41 H 7.581925 5.288362 5.856421 13.996079 4.713669 42 H 6.386354 3.225862 2.150125 12.831854 4.018103 43 H 3.353033 7.361701 8.692837 7.728326 5.838065 44 H 7.104403 2.100426 2.150102 11.873655 4.966248 45 H 4.102476 8.320189 9.925645 5.627655 7.129281 46 H 2.456162 5.747397 7.888953 5.644797 4.820545 47 H 5.842588 9.707836 11.458204 3.488538 8.913233 48 H 4.847531 7.635369 9.765429 3.488565 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818642 4.482312 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447535 5.913080 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838492 5.817750 20 C 4.743184 4.798095 2.435651 4.690822 6.173753 21 C 4.908804 2.534344 3.634426 6.131020 5.437112 22 C 3.915861 4.591314 6.199821 4.752886 2.436930 23 C 5.063109 5.076350 2.789100 5.180203 6.522414 24 C 4.944727 5.565177 7.049313 5.337741 3.586703 25 C 5.647762 3.482865 4.230570 6.577860 6.158293 26 C 6.169478 6.707334 8.342668 6.602225 4.727624 27 C 5.224437 5.801305 7.058300 5.391875 4.123072 28 C 7.360381 7.830106 9.444385 7.679144 5.974444 29 C 6.585158 7.066694 8.326636 6.662308 5.506886 30 C 7.541999 7.989974 9.440530 7.708104 6.303167 31 C 8.921024 9.314670 10.743306 9.019284 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763594 1.088427 2.829345 4.234781 3.124233 35 H 2.166123 4.184943 3.545957 1.089664 2.747348 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781751 3.762085 39 H 3.769772 3.874665 2.128794 3.657341 4.961790 40 H 5.135176 5.076602 3.422168 5.610737 6.452106 41 H 5.629617 5.706792 3.420859 5.400961 7.035450 42 H 5.100019 2.872167 3.948737 6.410289 5.617548 43 H 4.949695 5.471049 7.202029 5.791723 3.495944 44 H 6.495764 4.466434 5.026142 7.293368 6.997884 45 H 6.352801 6.890000 8.610550 6.900621 4.854693 46 H 4.573724 5.193800 6.211202 4.641296 3.716933 47 H 8.298170 8.735671 10.428523 8.649609 6.869484 48 H 7.048104 7.490955 8.572895 6.996064 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770541 4.311573 6.817370 4.527911 4.993312 22 C 6.655311 7.304538 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809537 1.474491 9.261411 9.175915 25 C 4.891865 4.334080 7.260525 5.559534 5.060136 26 C 9.121512 9.165384 2.508653 10.484638 10.527536 27 C 8.106978 7.588387 2.483274 9.410389 8.960096 28 C 10.315351 10.158975 3.777490 11.672001 11.535151 29 C 9.426485 8.755977 3.761400 10.713392 10.118207 30 C 10.455549 9.979250 4.268880 11.779440 11.353152 31 C 11.805005 11.200672 5.702461 13.114965 12.565613 32 H 2.729752 3.852394 4.308330 3.955251 4.813364 33 H 4.129990 4.489636 3.627308 5.458383 5.741182 34 H 2.885646 4.120914 4.780940 4.156783 5.109397 35 H 4.551910 3.852933 4.097886 5.573263 5.002620 36 H 3.361484 3.016064 5.347728 4.144482 3.856220 37 H 4.532275 4.639144 4.297099 5.493852 5.581737 38 H 4.018290 2.897635 4.945039 5.073155 4.216858 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711085 4.810484 7.082710 4.396812 5.373113 43 H 7.574991 8.343804 2.209195 8.910947 9.590542 44 H 5.775762 4.881634 7.971024 6.339228 5.513379 45 H 9.244663 9.555651 2.738131 10.608526 10.890625 46 H 7.344166 6.628518 2.670667 8.604226 7.990010 47 H 11.246483 11.188682 4.651205 12.611121 12.563067 48 H 9.763952 8.836355 4.628265 10.997766 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064779 8.843785 0.000000 24 C 7.802321 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607200 7.944957 0.000000 26 C 8.860784 3.022856 11.099304 1.399540 9.080852 27 C 7.936822 3.768115 9.760559 1.398756 7.720683 28 C 9.888768 4.404176 12.203762 2.419884 9.895951 29 C 9.067234 4.948842 10.994796 2.420110 8.659444 30 C 9.985045 5.207664 12.159767 2.794542 9.706862 31 C 11.210635 6.617582 13.435051 4.228140 10.781464 32 H 4.949340 4.215001 4.827117 5.691299 6.038674 33 H 3.193498 3.840120 6.118094 4.646345 3.874323 34 H 2.645576 4.612648 5.095262 6.041786 4.138876 35 H 6.409981 4.863145 5.732621 4.903163 6.530398 36 H 6.161576 5.777405 4.325823 6.400535 6.584980 37 H 7.010151 4.625229 5.933983 5.362612 7.595333 38 H 3.695424 5.686336 5.117752 5.629170 3.157134 39 H 4.696116 7.296693 3.367186 7.442485 4.277548 40 H 5.036501 8.496847 2.160049 9.970517 6.306269 41 H 5.777089 9.441134 2.140363 9.854992 5.525634 42 H 1.080579 6.939708 5.170010 8.183479 3.150172 43 H 7.619125 1.079313 9.814891 2.940431 8.493804 44 H 3.135821 8.508933 6.193690 8.515217 1.080719 45 H 9.031127 2.725889 11.340420 2.160181 9.479186 46 H 7.315873 4.032309 8.856797 2.142823 6.987118 47 H 10.751047 5.063623 13.193132 3.402070 10.820708 48 H 9.376440 5.889393 11.147963 3.402579 8.736891 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143109 8.073157 7.520612 8.388542 33 H 5.737191 4.932141 6.831385 6.168594 7.019974 34 H 7.075884 6.484017 8.289685 7.789232 8.607700 35 H 6.228323 4.705070 7.171097 5.889990 7.028778 36 H 7.682944 6.378101 8.743799 7.617251 8.718044 37 H 6.505435 5.570986 7.606675 6.820918 7.747055 38 H 6.959855 5.265366 7.809261 6.338704 7.541539 39 H 8.828303 7.042242 9.714180 8.117321 9.400674 40 H 11.134246 10.228522 12.370566 11.558876 12.568289 41 H 11.231736 9.510607 12.167557 10.591834 11.879294 42 H 9.171227 8.481535 10.279442 9.667350 10.508094 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651402 8.140506 10.355404 8.957780 10.039829 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339457 3.261686 0.000000 34 H 9.971786 2.607926 1.776995 0.000000 35 H 8.275532 3.056800 4.260240 4.741855 0.000000 36 H 10.002449 2.497681 4.720025 4.531786 1.773557 37 H 9.062117 2.474144 4.856485 4.875070 1.772128 38 H 8.709865 4.038313 2.607909 3.470405 3.481983 39 H 10.552859 4.316415 4.532600 4.583818 3.554035 40 H 13.930728 4.477544 6.132899 4.634447 6.440769 41 H 13.029243 5.793654 6.596469 6.109987 5.567819 42 H 11.780028 4.913400 3.572573 2.544426 6.844845 43 H 6.622371 5.148460 4.681884 5.396945 5.917522 44 H 11.016956 6.969712 4.771449 5.191000 7.127659 45 H 4.579729 6.834849 5.941188 7.096626 6.686535 46 H 4.594104 5.578119 4.441506 5.976131 3.856672 47 H 2.673828 8.949030 7.719915 9.129465 8.186922 48 H 2.673286 8.049715 6.655117 8.309832 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816387 0.000000 39 H 3.172094 4.713900 2.411615 0.000000 40 H 4.945650 6.135931 6.050702 4.946158 0.000000 41 H 4.526602 6.290908 4.766489 2.496798 4.293170 42 H 6.431105 7.187110 4.525688 5.368885 4.686304 43 H 6.811406 5.584013 6.681912 8.357016 9.336760 44 H 7.267922 8.342358 3.680390 4.659992 7.120917 45 H 7.986540 6.708178 7.486719 9.330534 11.168734 46 H 5.554957 4.968874 4.350227 6.025478 9.475617 47 H 9.725718 8.515280 8.840218 10.770712 13.271302 48 H 7.866939 7.239288 6.419500 8.091026 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245808 0.000000 43 H 10.485731 7.604736 0.000000 44 H 5.789356 4.165970 9.320106 0.000000 45 H 11.665531 9.218071 2.251062 10.132375 0.000000 46 H 8.494193 7.927793 4.779871 7.380574 4.288990 47 H 13.217113 11.093152 4.694036 11.287989 2.451716 48 H 10.537391 10.067858 6.327538 8.914832 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718133401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000740 -0.000003521 -0.000002508 2 9 0.000000513 -0.000002517 -0.000000477 3 9 -0.000000318 0.000001694 0.000000492 4 8 -0.000000320 0.000001736 0.000000722 5 7 0.000000152 -0.000001021 0.000003509 6 7 0.000000033 -0.000000299 -0.000001718 7 7 -0.000000064 0.000000514 0.000004459 8 7 -0.000000052 -0.000001203 0.000006182 9 7 -0.000000427 0.000002551 -0.000000846 10 6 -0.000000100 0.000000153 0.000000242 11 6 0.000000121 -0.000000403 -0.000001762 12 6 0.000000254 -0.000001425 0.000001611 13 6 -0.000000099 0.000000533 0.000000260 14 6 -0.000000154 0.000001211 -0.000003177 15 6 0.000000300 -0.000001257 -0.000001922 16 6 0.000000158 -0.000000805 -0.000000023 17 6 -0.000000447 0.000002274 0.000000709 18 6 0.000000286 -0.000001452 -0.000001946 19 6 0.000000124 -0.000000457 0.000000053 20 6 -0.000000525 0.000002704 0.000000764 21 6 0.000000259 -0.000002088 0.000004599 22 6 0.000000684 -0.000003219 -0.000002293 23 6 -0.000000333 0.000001305 0.000000367 24 6 0.000000183 -0.000000588 -0.000001709 25 6 -0.000000211 0.000000393 0.000006012 26 6 0.000000433 -0.000001602 -0.000002076 27 6 -0.000000199 0.000001276 -0.000001193 28 6 0.000000186 -0.000000771 -0.000001919 29 6 -0.000000308 0.000002018 -0.000000824 30 6 -0.000000130 0.000001055 -0.000001299 31 6 -0.000000485 0.000001782 -0.000000961 32 1 0.000000341 -0.000001483 -0.000002236 33 1 0.000000286 -0.000001650 0.000001632 34 1 0.000000507 -0.000002736 0.000001166 35 1 -0.000000384 0.000002302 -0.000002760 36 1 -0.000000262 0.000001792 -0.000003111 37 1 -0.000000055 0.000000795 -0.000004580 38 1 -0.000000386 0.000001801 0.000002072 39 1 -0.000000678 0.000003360 0.000000975 40 1 0.000000297 -0.000001546 -0.000000271 41 1 -0.000000826 0.000004079 0.000001081 42 1 0.000000519 -0.000003310 0.000004205 43 1 0.000000910 -0.000004317 -0.000002595 44 1 -0.000000443 0.000001462 0.000007040 45 1 0.000000628 -0.000002977 -0.000002596 46 1 -0.000000375 0.000001990 -0.000000794 47 1 0.000000342 -0.000001568 -0.000002177 48 1 -0.000000674 0.000003437 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007040 RMS 0.000001920 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 0.000000054 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= -9.09D-13 DEPred=-2.21D-12 R= 4.12D-01 Trust test= 4.12D-01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.43513847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 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0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 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0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000017 0.000004 NO Predicted change in Energy=-1.929909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750015 -1.737089 2.564735 2 9 0 -3.544777 -1.107341 1.738464 3 9 0 -7.011341 -1.099590 -1.401413 4 8 0 -0.866033 0.263484 -1.274685 5 7 0 -2.120255 2.042325 0.700335 6 7 0 1.542525 -1.025603 0.240072 7 7 0 -1.828631 2.733633 -0.426312 8 7 0 -3.467628 3.764042 0.718018 9 7 0 8.636022 0.981181 -1.648120 10 6 0 -1.556161 -0.220559 -0.145395 11 6 0 -0.890703 -1.571311 0.260471 12 6 0 -1.423950 0.804103 1.004493 13 6 0 -3.034898 -0.459604 -0.480258 14 6 0 -0.808306 -2.532564 -0.929242 15 6 0 0.475834 -1.395622 0.874112 16 6 0 -3.959171 -0.888774 0.467922 17 6 0 -3.520959 -0.258237 -1.770968 18 6 0 2.648815 -0.981814 1.064797 19 6 0 -5.295036 -1.111692 0.193892 20 6 0 -4.854965 -0.468465 -2.098799 21 6 0 -3.099405 2.671274 1.364242 22 6 0 2.405629 -1.334687 2.360990 23 6 0 -5.718572 -0.891556 -1.105071 24 6 0 3.945439 -0.568357 0.497397 25 6 0 -2.664436 3.753294 -0.371663 26 6 0 5.125021 -0.624061 1.248526 27 6 0 4.006331 -0.107677 -0.821915 28 6 0 6.332197 -0.226179 0.702668 29 6 0 5.208913 0.291835 -1.378938 30 6 0 6.379044 0.234996 -0.616900 31 6 0 7.627752 0.647656 -1.187551 32 1 0 -1.534388 -2.011845 1.025339 33 1 0 -0.367347 1.031240 1.152866 34 1 0 -1.840857 0.414379 1.931303 35 1 0 -0.152133 -2.126624 -1.698669 36 1 0 -1.796706 -2.698737 -1.361664 37 1 0 -0.410335 -3.496120 -0.604023 38 1 0 -1.061888 1.216695 -1.353998 39 1 0 -2.822812 0.065044 -2.532458 40 1 0 -5.975422 -1.444128 0.967247 41 1 0 -5.224019 -0.310125 -3.104698 42 1 0 -3.501680 2.306708 2.298542 43 1 0 3.091902 -1.375296 3.193034 44 1 0 -2.689578 4.510777 -1.142080 45 1 0 5.107738 -0.987294 2.269382 46 1 0 3.094595 -0.066079 -1.404043 47 1 0 7.240175 -0.273769 1.292392 48 1 0 5.246040 0.648948 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418658 0.000000 3 F 8.739301 4.677174 0.000000 4 O 4.621152 4.258391 6.295939 0.000000 5 N 5.098863 3.609345 6.181562 2.939056 0.000000 6 N 2.557018 5.304008 8.710257 3.123682 4.799999 7 N 5.965160 4.731226 6.519579 2.783517 1.353620 8 N 7.173654 4.977714 6.380033 4.795109 2.186329 9 N 9.344852 12.814162 15.787035 9.536435 11.060686 10 C 3.868218 2.879219 5.666505 1.409208 2.480748 11 C 2.833561 3.073083 6.359764 2.392443 3.842349 12 C 3.690275 2.947921 6.374275 2.407943 1.452772 13 C 5.022899 2.366911 4.131611 2.420319 2.913764 14 C 3.907559 4.078748 6.383887 2.817898 5.030541 15 C 1.746420 4.122562 7.830929 3.028294 4.311537 16 C 5.224241 1.354168 3.585332 3.732543 3.467993 17 C 6.263109 3.610770 3.609324 2.750840 3.655393 18 C 2.534896 6.231385 9.970691 4.402056 5.658823 19 C 6.523393 2.334337 2.343256 4.864554 4.503725 20 C 7.400929 4.104795 2.352579 4.138416 4.649501 21 C 5.974351 3.823131 6.096845 4.212995 1.339807 22 C 1.715954 5.987199 10.143485 5.145489 5.886053 23 C 7.484986 3.585756 1.342516 4.990994 4.981470 24 C 3.981276 7.611445 11.132777 5.194468 6.606776 25 C 7.101071 5.371537 6.595943 4.028458 2.091107 26 C 4.702331 8.697068 12.431396 6.561026 7.739778 27 C 4.972724 8.035802 11.077402 4.907412 6.668944 28 C 6.075435 9.970153 13.536618 7.480924 8.751575 29 C 6.288948 9.396967 12.299236 6.075907 7.816924 30 C 6.760021 10.287460 13.479577 7.274931 8.788608 31 C 8.189623 11.681908 14.744547 8.502915 10.026608 32 H 2.768344 2.316967 6.059567 3.303624 4.109156 33 H 3.302350 3.874599 7.430171 2.594444 2.073587 34 H 3.426757 2.292633 6.335063 3.354312 2.059988 35 H 4.375183 4.935874 6.942038 2.530224 5.197005 36 H 4.777778 3.898601 5.454473 3.106199 5.180174 37 H 3.805474 4.584565 7.067706 3.846046 5.941343 38 H 5.231090 4.596652 6.384624 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854113 40 H 6.918764 2.572205 2.608138 5.835071 5.204701 41 H 8.358695 5.187642 2.592095 4.761304 5.444782 42 H 5.873675 3.459954 6.132721 4.887673 2.128966 43 H 2.451548 6.799491 11.102274 6.189617 6.712694 44 H 8.037854 6.371197 7.086685 4.624110 3.132391 45 H 4.431611 8.669620 12.663311 7.057677 7.992771 46 H 4.903115 7.418952 10.158647 3.976421 6.005701 47 H 6.773650 10.826311 14.527363 8.519925 9.660873 48 H 7.111388 9.874366 12.421801 6.227033 8.113308 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947717 2.248898 0.000000 9 N 7.609872 10.680490 12.642834 0.000000 10 C 3.224676 2.980001 4.502914 10.372220 0.000000 11 C 2.493754 4.459140 5.942717 10.045717 1.559517 12 C 3.568212 2.435992 3.608314 10.405323 1.545851 13 C 4.668194 3.413906 4.411611 11.817366 1.534907 14 C 3.027314 5.387656 7.030840 10.102402 2.553247 15 C 1.294894 4.904326 6.495952 8.865637 2.559134 16 C 5.508112 4.296591 4.685389 12.907876 2.568487 17 C 5.502000 3.690983 4.730394 12.220615 2.550361 18 C 1.380567 6.006286 7.749469 6.860023 4.441384 19 C 6.838259 5.214129 5.233251 14.207304 3.858552 20 C 6.834369 4.712679 5.270036 13.576130 3.841790 21 C 6.039716 2.196551 1.321868 12.233192 3.608781 22 C 2.310579 6.499942 7.949311 7.762346 4.818612 23 C 7.385859 5.360443 5.483156 14.486422 4.323989 24 C 2.459530 6.715376 8.589058 5.385711 5.549932 25 C 6.396140 1.319570 1.353749 11.705311 4.131705 26 C 3.743326 7.901423 9.662841 4.826437 6.836960 27 C 2.835621 6.502025 8.556966 4.827242 5.604618 28 C 4.877913 8.754097 10.581052 3.505928 7.933816 29 C 4.218915 7.509788 9.577881 3.506099 6.895680 30 C 5.071038 8.581692 10.544814 2.591169 7.962243 31 C 6.470540 9.713597 11.681203 1.157571 9.283541 32 H 3.325164 4.971261 6.098585 10.933565 2.140046 33 H 2.951510 2.743592 4.155603 9.429141 2.160037 34 H 4.047355 3.307180 3.916463 11.085960 2.190177 35 H 2.800506 5.296379 7.178637 9.321625 2.831437 36 H 4.063914 5.512400 6.991751 11.066421 2.771018 37 H 3.260308 6.391633 7.987790 10.147558 3.500365 38 H 3.788394 1.936388 4.070603 9.705227 1.941836 39 H 5.285131 3.541979 4.966284 11.529365 2.717360 40 H 7.564620 6.049096 5.785861 15.040498 4.718576 41 H 7.581920 5.288371 5.856356 13.996065 4.713670 42 H 6.386361 3.225862 2.150125 12.831873 4.018079 43 H 3.353033 7.361699 8.692866 7.728326 5.838065 44 H 7.104403 2.100426 2.150102 11.873641 4.966241 45 H 4.102476 8.320174 9.925665 5.627655 7.129276 46 H 2.456161 5.747391 7.888964 5.644797 4.820538 47 H 5.842589 9.707814 11.458222 3.488538 8.913225 48 H 4.847530 7.635353 9.765439 3.488565 7.219169 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905342 3.075136 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150300 3.095333 1.391945 3.818646 4.482315 17 C 3.573396 3.637196 1.393821 3.638620 4.925895 18 C 3.677313 4.447533 5.913078 4.281670 2.220235 19 C 4.428751 4.394616 2.447022 4.838497 5.817753 20 C 4.743184 4.798094 2.435651 4.690822 6.173753 21 C 4.908788 2.534343 3.634382 6.130997 5.437113 22 C 3.915862 4.591316 6.199822 4.752885 2.436930 23 C 5.063111 5.076347 2.789100 5.180206 6.522416 24 C 4.944726 5.565171 7.049308 5.337743 3.586704 25 C 5.647756 3.482864 4.230549 6.577851 6.158294 26 C 6.169479 6.707326 8.342663 6.602229 4.727624 27 C 5.224436 5.801298 7.058293 5.391876 4.123072 28 C 7.360381 7.830096 9.444378 7.679149 5.974444 29 C 6.585157 7.066685 8.326627 6.662311 5.506885 30 C 7.541998 7.989963 9.440521 7.708109 6.303167 31 C 8.921023 9.314657 10.743295 9.019290 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107983 33 H 2.800633 1.090878 3.464901 4.150942 2.584244 34 H 2.763591 1.088427 2.829348 4.234779 3.124230 35 H 2.166123 4.184945 3.545957 1.089664 2.747346 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421528 2.732430 3.781754 3.762082 39 H 3.769769 3.874667 2.128794 3.657335 4.961787 40 H 5.135180 5.076596 3.422168 5.610744 6.452110 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.099997 2.872168 3.948683 6.410258 5.617550 43 H 4.949695 5.471052 7.202030 5.791722 3.495944 44 H 6.495759 4.466432 5.026126 7.293362 6.997886 45 H 6.352802 6.889993 8.610546 6.900626 4.854694 46 H 4.573722 5.193796 6.211194 4.641295 3.716932 47 H 8.298171 8.735660 10.428516 8.649615 6.869484 48 H 7.048103 7.490946 8.572885 6.996066 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828707 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159569 2.421535 0.000000 21 C 3.770482 4.311529 6.817385 4.527841 4.993255 22 C 6.655315 7.304537 1.365202 8.002892 8.564828 23 C 2.360044 2.382019 8.644631 1.383889 1.382866 24 C 7.911156 7.809529 1.474491 9.261410 9.175909 25 C 4.891834 4.334059 7.260530 5.559496 5.060105 26 C 9.121511 9.165377 2.508653 10.484637 10.527531 27 C 8.106973 7.588377 2.483274 9.410385 8.960087 28 C 10.315348 10.158966 3.777490 11.671998 11.535143 29 C 9.426479 8.755966 3.761400 10.713386 10.118196 30 C 10.455543 9.979238 4.268880 11.779435 11.353141 31 C 11.804998 11.200659 5.702461 13.114958 12.565600 32 H 2.729757 3.852394 4.308330 3.955256 4.813365 33 H 4.129988 4.489635 3.627310 5.458379 5.741180 34 H 2.885645 4.120918 4.780935 4.156783 5.109401 35 H 4.551914 3.852931 4.097883 5.573268 5.002621 36 H 3.361488 3.016061 5.347728 4.144488 3.856219 37 H 4.532279 4.639141 4.297103 5.493857 5.581736 38 H 4.018289 2.897640 4.945030 5.073154 4.216862 39 H 3.347142 1.082491 6.631354 3.863881 2.145306 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163780 8.934057 3.395327 1.083101 42 H 3.711008 4.810429 7.082732 4.396719 5.373041 43 H 7.574996 8.343804 2.209195 8.910952 9.590543 44 H 5.775736 4.881617 7.971028 6.339194 5.513353 45 H 9.244664 9.555646 2.738131 10.608527 10.890622 46 H 7.344161 6.628508 2.670667 8.604221 7.990000 47 H 11.246480 11.188673 4.651205 12.611119 12.563060 48 H 9.763945 8.836342 4.628265 10.997758 10.167133 21 22 23 24 25 21 C 0.000000 22 C 6.880889 0.000000 23 C 5.064711 8.843788 0.000000 24 C 7.802336 2.535993 9.801300 0.000000 25 C 2.091251 7.685084 5.607162 7.944960 0.000000 26 C 8.860802 3.022856 11.099301 1.399540 9.080854 27 C 7.936834 3.768115 9.760553 1.398756 7.720684 28 C 9.888783 4.404176 12.203757 2.419884 9.895949 29 C 9.067244 4.948843 10.994788 2.420110 8.659442 30 C 9.985057 5.207664 12.159759 2.794542 9.706858 31 C 11.210645 6.617582 13.435042 4.228139 10.781457 32 H 4.949317 4.215002 4.827120 5.691300 6.038663 33 H 3.193513 3.840127 6.118091 4.646341 3.874324 34 H 2.645576 4.612646 5.095264 6.041778 4.138875 35 H 6.409965 4.863142 5.732625 4.903162 6.530394 36 H 6.161542 5.777405 4.325827 6.400536 6.584965 37 H 7.010129 4.625229 5.933986 5.362619 7.595326 38 H 3.695416 5.686331 5.117753 5.629156 3.157131 39 H 4.696084 7.296690 3.367186 7.442476 4.277536 40 H 5.036428 8.496853 2.160049 9.970518 6.306227 41 H 5.777036 9.441133 2.140363 9.854985 5.525606 42 H 1.080579 6.939738 5.169922 8.183502 3.150171 43 H 7.619152 1.079313 9.814895 2.940431 8.493817 44 H 3.135821 8.508941 6.193656 8.515218 1.080719 45 H 9.031146 2.725889 11.340419 2.160181 9.479187 46 H 7.315883 4.032309 8.856789 2.142823 6.987122 47 H 10.751062 5.063623 13.193127 3.402070 10.820704 48 H 9.376447 5.889394 11.147952 3.402579 8.736888 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806136 6.143108 8.073159 7.520612 8.388543 33 H 5.737185 4.932136 6.831375 6.168585 7.019962 34 H 7.075874 6.484008 8.289672 7.789222 8.607687 35 H 6.228323 4.705069 7.171099 5.889991 7.028780 36 H 7.682947 6.378100 8.743802 7.617252 8.718047 37 H 6.505446 5.570993 7.606688 6.820927 7.747067 38 H 6.959839 5.265351 7.809242 6.338685 7.541519 39 H 8.828293 7.042229 9.714168 8.117306 9.400659 40 H 11.134247 10.228519 12.370566 11.558871 12.568285 41 H 11.231729 9.510596 12.167548 10.591821 11.879282 42 H 9.171255 8.481553 10.279469 9.667368 10.508116 43 H 2.911878 4.308463 4.245221 5.306976 5.283364 44 H 9.651400 8.140505 10.355398 8.957775 10.039821 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261689 0.000000 34 H 9.971771 2.607922 1.776995 0.000000 35 H 8.275535 3.056800 4.260244 4.741854 0.000000 36 H 10.002453 2.497682 4.720028 4.531785 1.773557 37 H 9.062131 2.474144 4.856490 4.875067 1.772128 38 H 8.709842 4.038314 2.607901 3.470404 3.481987 39 H 10.552843 4.316413 4.532600 4.583823 3.554031 40 H 13.930723 4.477550 6.132895 4.634445 6.440776 41 H 13.029229 5.793655 6.596467 6.109992 5.567819 42 H 11.780049 4.913368 3.572595 2.544427 6.844822 43 H 6.622370 5.148461 4.681891 5.396944 5.917518 44 H 11.016945 6.969703 4.771447 5.191000 7.127658 45 H 4.579729 6.834851 5.941183 7.096616 6.686535 46 H 4.594104 5.578118 4.441503 5.976124 3.856669 47 H 2.673828 8.949032 7.719903 9.129451 8.186924 48 H 2.673286 8.049714 6.655107 8.309821 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816390 0.000000 39 H 3.172087 4.713894 2.411623 0.000000 40 H 4.945659 6.135940 6.050700 4.946158 0.000000 41 H 4.526601 6.290906 4.766494 2.496799 4.293169 42 H 6.431060 7.187080 4.525678 5.368844 4.686205 43 H 6.811406 5.584012 6.681907 8.357013 9.336767 44 H 7.267911 8.342353 3.680388 4.659984 7.120879 45 H 7.986544 6.708189 7.486704 9.330526 11.168737 46 H 5.554954 4.968878 4.350215 6.025465 9.475613 47 H 9.725723 8.515294 8.840198 10.770700 13.271302 48 H 7.866938 7.239297 6.419481 8.091010 11.901734 41 42 43 44 45 41 H 0.000000 42 H 6.245740 0.000000 43 H 10.485731 7.604774 0.000000 44 H 5.789331 4.165970 9.320116 0.000000 45 H 11.665526 9.218101 2.251061 10.132374 0.000000 46 H 8.494182 7.927806 4.779871 7.380576 4.288990 47 H 13.217104 11.093180 4.694035 11.287981 2.451716 48 H 10.537376 10.067872 6.327538 8.914826 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745643 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7735018757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1451 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000736 -0.000003553 -0.000002331 2 9 0.000000492 -0.000002609 -0.000000312 3 9 -0.000000348 0.000001646 0.000000437 4 8 -0.000000421 0.000001566 0.000000723 5 7 0.000000124 -0.000001067 0.000003413 6 7 0.000000232 -0.000000396 -0.000001662 7 7 -0.000000450 0.000000659 0.000004292 8 7 0.000000236 -0.000001048 0.000006289 9 7 -0.000000432 0.000002463 -0.000000868 10 6 0.000000172 -0.000000021 0.000000186 11 6 0.000000109 -0.000000429 -0.000001940 12 6 0.000000256 -0.000001621 0.000001660 13 6 -0.000000027 0.000000558 0.000000407 14 6 -0.000000195 0.000001271 -0.000003083 15 6 0.000000225 -0.000001078 -0.000002017 16 6 0.000000134 -0.000000787 -0.000000175 17 6 -0.000000552 0.000002345 0.000000628 18 6 0.000000474 -0.000001299 -0.000001888 19 6 -0.000000111 -0.000000492 -0.000000193 20 6 -0.000000557 0.000002704 0.000000793 21 6 0.000000235 -0.000001832 0.000004708 22 6 0.000000650 -0.000003155 -0.000002540 23 6 -0.000000104 0.000001307 0.000000606 24 6 0.000000041 -0.000000603 -0.000001715 25 6 -0.000000128 0.000000329 0.000005914 26 6 0.000000180 -0.000001506 -0.000002158 27 6 -0.000000217 0.000001101 -0.000000902 28 6 0.000000254 -0.000000752 -0.000001978 29 6 -0.000000371 0.000002057 -0.000000887 30 6 -0.000000137 0.000000988 -0.000001197 31 6 -0.000000362 0.000001901 -0.000000986 32 1 0.000000329 -0.000001508 -0.000002249 33 1 0.000000250 -0.000001560 0.000001653 34 1 0.000000505 -0.000002780 0.000001234 35 1 -0.000000379 0.000002308 -0.000002782 36 1 -0.000000306 0.000001774 -0.000003131 37 1 -0.000000020 0.000000767 -0.000004598 38 1 -0.000000422 0.000001827 0.000002097 39 1 -0.000000663 0.000003377 0.000000932 40 1 0.000000357 -0.000001566 -0.000000275 41 1 -0.000000783 0.000004074 0.000001104 42 1 0.000000576 -0.000003325 0.000004277 43 1 0.000000874 -0.000004348 -0.000002596 44 1 -0.000000466 0.000001454 0.000007085 45 1 0.000000666 -0.000003024 -0.000002596 46 1 -0.000000371 0.000002038 -0.000000804 47 1 0.000000362 -0.000001608 -0.000002197 48 1 -0.000000648 0.000003450 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007085 RMS 0.000001923 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 0.000000089 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= 6.00D-11 DEPred=-1.93D-11 R=-3.11D+00 Trust test=-3.11D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.20299556D-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= 1.95861322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00001 0.00001 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12055 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D4 3.13182 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81662 0.00000 0.00000 -0.00001 -0.00001 -2.81663 D6 -0.73524 -0.00000 0.00000 -0.00001 -0.00001 -0.73525 D7 1.38509 0.00000 0.00000 -0.00000 -0.00000 1.38508 D8 3.11690 0.00000 0.00000 0.00003 0.00003 3.11693 D9 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97699 0.00000 0.00000 0.00003 0.00003 -0.97696 D11 1.11341 0.00000 0.00000 0.00003 0.00003 1.11344 D12 -3.11124 -0.00000 0.00000 0.00003 0.00003 -3.11121 D13 2.13484 0.00000 0.00000 0.00007 0.00007 2.13491 D14 -2.05794 0.00000 0.00000 0.00007 0.00007 -2.05787 D15 0.00060 0.00000 0.00000 0.00007 0.00007 0.00067 D16 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11820 -0.00000 0.00000 -0.00003 -0.00003 -3.11823 D19 0.02880 -0.00000 0.00000 -0.00003 -0.00003 0.02877 D20 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11928 D22 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00338 D23 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D29 3.13767 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1.13918 0.00000 0.00000 -0.00001 -0.00001 1.13917 D48 -3.09706 -0.00000 0.00000 -0.00001 -0.00001 -3.09708 D49 0.04884 -0.00000 0.00000 -0.00001 -0.00001 0.04883 D50 1.12768 -0.00000 0.00000 -0.00001 -0.00001 1.12767 D51 -2.00961 -0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 -0.00000 0.00000 -0.00001 -0.00001 -0.99023 D53 2.15569 0.00000 0.00000 -0.00001 -0.00001 2.15568 D54 1.12582 -0.00000 0.00000 -0.00001 -0.00001 1.12581 D55 -0.97758 -0.00000 0.00000 -0.00001 -0.00001 -0.97758 D56 -3.06613 -0.00000 0.00000 -0.00001 -0.00001 -3.06614 D57 -1.07461 -0.00000 0.00000 -0.00001 -0.00001 -1.07461 D58 3.10518 -0.00000 0.00000 -0.00001 -0.00001 3.10518 D59 1.01663 -0.00000 0.00000 -0.00001 -0.00001 1.01662 D60 -3.11870 -0.00000 0.00000 -0.00001 -0.00001 -3.11871 D61 1.06109 -0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02747 -0.00000 0.00000 -0.00001 -0.00001 -1.02747 D63 1.94312 -0.00000 0.00000 -0.00002 -0.00002 1.94310 D64 -1.22959 -0.00000 0.00000 -0.00002 -0.00002 -1.22961 D65 -2.15643 -0.00000 0.00000 -0.00002 -0.00002 -2.15645 D66 0.95405 -0.00000 0.00000 -0.00002 -0.00002 0.95403 D67 -0.09503 -0.00000 0.00000 -0.00002 -0.00002 -0.09505 D68 3.01545 -0.00000 0.00000 -0.00002 -0.00002 3.01543 D69 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D70 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14152 D71 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D72 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12994 D77 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D87 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03542 0.00000 0.00000 0.00003 0.00003 -3.03539 D90 0.10677 0.00000 0.00000 0.00003 0.00003 0.10680 D91 0.11098 0.00000 0.00000 0.00002 0.00002 0.11100 D92 -3.03001 -0.00000 0.00000 0.00002 0.00002 -3.02999 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13612 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 0.00000 0.00000 0.01243 D103 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.215217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737042 2.564743 2 9 0 -3.544784 -1.107379 1.738452 3 9 0 -7.011335 -1.099656 -1.401441 4 8 0 -0.866045 0.263498 -1.274682 5 7 0 -2.120275 2.042335 0.700338 6 7 0 1.542527 -1.025589 0.240073 7 7 0 -1.828668 2.733633 -0.426320 8 7 0 -3.467595 3.764093 0.718062 9 7 0 8.636042 0.981112 -1.648136 10 6 0 -1.556172 -0.220552 -0.145395 11 6 0 -0.890701 -1.571298 0.260471 12 6 0 -1.423974 0.804109 1.004496 13 6 0 -3.034906 -0.459612 -0.480262 14 6 0 -0.808296 -2.532549 -0.929244 15 6 0 0.475833 -1.395597 0.874113 16 6 0 -3.959175 -0.888806 0.467910 17 6 0 -3.520965 -0.258241 -1.770973 18 6 0 2.648814 -0.981788 1.064801 19 6 0 -5.295036 -1.111742 0.193872 20 6 0 -4.854966 -0.468488 -2.098810 21 6 0 -3.099382 2.671317 1.364277 22 6 0 2.405622 -1.334643 2.360998 23 6 0 -5.718570 -0.891602 -1.105090 24 6 0 3.945441 -0.568346 0.497398 25 6 0 -2.664441 3.753318 -0.371646 26 6 0 5.125025 -0.624074 1.248522 27 6 0 4.006335 -0.107660 -0.821911 28 6 0 6.332206 -0.226210 0.702660 29 6 0 5.208921 0.291835 -1.378937 30 6 0 6.379054 0.234971 -0.616906 31 6 0 7.627767 0.647607 -1.187562 32 1 0 -1.534383 -2.011840 1.025337 33 1 0 -0.367373 1.031247 1.152880 34 1 0 -1.840889 0.414383 1.931302 35 1 0 -0.152133 -2.126599 -1.698674 36 1 0 -1.796696 -2.698736 -1.361661 37 1 0 -0.410309 -3.496099 -0.604028 38 1 0 -1.061913 1.216706 -1.353997 39 1 0 -2.822821 0.065054 -2.532459 40 1 0 -5.975419 -1.444197 0.967222 41 1 0 -5.224018 -0.310145 -3.104710 42 1 0 -3.501636 2.306766 2.298592 43 1 0 3.091892 -1.375240 3.193045 44 1 0 -2.689587 4.510799 -1.142065 45 1 0 5.107742 -0.987316 2.269375 46 1 0 3.094598 -0.066043 -1.404035 47 1 0 7.240185 -0.273823 1.292378 48 1 0 5.246049 0.648953 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621143 4.258393 6.295938 0.000000 5 N 5.098844 3.609377 6.181589 2.939057 0.000000 6 N 2.557018 5.304013 8.710258 3.123691 4.800013 7 N 5.965145 4.731243 6.519586 2.783510 1.353619 8 N 7.173624 4.977790 6.380160 4.795128 2.186329 9 N 9.344852 12.814183 15.787047 9.536462 11.060737 10 C 3.868210 2.879222 5.666505 1.409208 2.480753 11 C 2.833561 3.073077 6.359760 2.392442 3.842354 12 C 3.690259 2.947934 6.374281 2.407944 1.452774 13 C 5.022893 2.366911 4.131612 2.420319 2.913779 14 C 3.907568 4.078735 6.383874 2.817896 5.030545 15 C 1.746421 4.122561 7.830926 3.028292 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468020 17 C 6.263105 3.610771 3.609324 2.750839 3.655401 18 C 2.534896 6.231391 9.970693 4.402062 5.658831 19 C 6.523387 2.334337 2.343256 4.864555 4.503756 20 C 7.400924 4.104795 2.352578 4.138415 4.649516 21 C 5.974323 3.823209 6.096951 4.213014 1.339807 22 C 1.715954 5.987198 10.143483 5.145486 5.886044 23 C 7.484981 3.585755 1.342517 4.990993 4.981494 24 C 3.981276 7.611454 11.132781 5.194481 6.606796 25 C 7.101048 5.371582 6.596008 4.028467 2.091107 26 C 4.702331 8.697080 12.431400 6.561042 7.739808 27 C 4.972724 8.035813 11.077408 4.907428 6.668964 28 C 6.075435 9.970168 13.536626 7.480944 8.751614 29 C 6.288948 9.396982 12.299245 6.075927 7.816954 30 C 6.760021 10.287477 13.479586 7.274954 8.788646 31 C 8.189623 11.681928 14.744558 8.502940 10.026653 32 H 2.768343 2.316958 6.059565 3.303623 4.109164 33 H 3.302320 3.874604 7.430177 2.594450 2.073586 34 H 3.426750 2.292642 6.335061 3.354313 2.059989 35 H 4.375196 4.935861 6.942017 2.530218 5.197004 36 H 4.777782 3.898581 5.454457 3.106205 5.180184 37 H 3.805487 4.584553 7.067698 3.846043 5.941348 38 H 5.231081 4.596658 6.384623 0.976351 2.453994 39 H 6.480287 4.487372 4.492149 2.334599 3.854113 40 H 6.918756 2.572203 2.608140 5.835071 5.204735 41 H 8.358691 5.187642 2.592095 4.761302 5.444793 42 H 5.873643 3.460058 6.132858 4.887695 2.128966 43 H 2.451548 6.799489 11.102272 6.189613 6.712681 44 H 8.037832 6.371237 7.086747 4.624117 3.132392 45 H 4.431611 8.669630 12.663314 7.057691 7.992802 46 H 4.903115 7.418961 10.158653 3.976433 6.005709 47 H 6.773650 10.826327 14.527371 8.519947 9.660917 48 H 7.111388 9.874381 12.421811 6.227054 8.113336 6 7 8 9 10 6 N 0.000000 7 N 5.093209 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609871 10.680558 12.642860 0.000000 10 C 3.224686 2.979997 4.502943 10.372244 0.000000 11 C 2.493755 4.459136 5.942741 10.045716 1.559516 12 C 3.568230 2.435995 3.608315 10.405369 1.545851 13 C 4.668201 3.413903 4.411677 11.817387 1.534907 14 C 3.027308 5.387649 7.030874 10.102383 2.553246 15 C 1.294893 4.904323 6.495951 8.865636 2.559134 16 C 5.508116 4.296599 4.685477 12.907895 2.568488 17 C 5.502006 3.690972 4.730467 12.220634 2.550360 18 C 1.380568 6.006300 7.749456 6.860023 4.441391 19 C 6.838262 5.214140 5.233363 14.207321 3.858553 20 C 6.834372 4.712673 5.270134 13.576146 3.841790 21 C 6.039724 2.196550 1.321868 12.233217 3.608810 22 C 2.310578 6.499940 7.949279 7.762346 4.818611 23 C 7.385861 5.360448 5.483272 14.486437 4.323990 24 C 2.459529 6.715404 8.589053 5.385711 5.549945 25 C 6.396150 1.319570 1.353749 11.705361 4.131718 26 C 3.743325 7.901464 9.662842 4.826437 6.836975 27 C 2.835623 6.502053 8.556963 4.827241 5.604632 28 C 4.877912 8.754149 10.581062 3.505928 7.933835 29 C 4.218916 7.509828 9.577887 3.506099 6.895698 30 C 5.071038 8.581744 10.544826 2.591169 7.962263 31 C 6.470540 9.713658 11.681222 1.157572 9.283564 32 H 3.325162 4.971260 6.098618 10.933562 2.140047 33 H 2.951527 2.743605 4.155586 9.429194 2.160037 34 H 4.047379 3.307181 3.916463 11.086011 2.190177 35 H 2.800506 5.296367 7.178660 9.321612 2.831433 36 H 4.063912 5.512397 6.991804 11.066407 2.771020 37 H 3.260290 6.391626 7.987823 10.147514 3.500365 38 H 3.788410 1.936379 4.070616 9.705275 1.941836 39 H 5.285139 3.541959 4.966338 11.529385 2.717360 40 H 7.564620 6.049113 5.785979 15.040512 4.718577 41 H 7.581923 5.288361 5.856452 13.996079 4.713669 42 H 6.386366 3.225861 2.150125 12.831884 4.018114 43 H 3.353033 7.361694 8.692822 7.728326 5.838062 44 H 7.104413 2.100427 2.150101 11.873697 4.966253 45 H 4.102474 8.320217 9.925667 5.627656 7.129290 46 H 2.456164 5.747404 7.888955 5.644796 4.820550 47 H 5.842586 9.707874 11.458236 3.488539 8.913244 48 H 4.847531 7.635392 9.765445 3.488564 7.219188 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075133 0.000000 15 C 1.508258 2.909462 3.877587 2.488723 0.000000 16 C 3.150295 3.095340 1.391945 3.818634 4.482313 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677314 4.447546 5.913083 4.281668 2.220236 19 C 4.428746 4.394624 2.447023 4.838483 5.817751 20 C 4.743183 4.798095 2.435651 4.690817 6.173752 21 C 4.908812 2.534344 3.634446 6.131030 5.437114 22 C 3.915861 4.591314 6.199821 4.752888 2.436930 23 C 5.063108 5.076352 2.789100 5.180195 6.522414 24 C 4.944726 5.565195 7.049318 5.337735 3.586703 25 C 5.647766 3.482867 4.230582 6.577865 6.158292 26 C 6.169477 6.707358 8.342674 6.602215 4.727623 27 C 5.224438 5.801322 7.058305 5.391872 4.123073 28 C 7.360380 7.830134 9.444393 7.679133 5.974443 29 C 6.585159 7.066716 8.326643 6.662302 5.506886 30 C 7.541999 7.990001 9.440538 7.708095 6.303167 31 C 8.921023 9.314700 10.743315 9.019273 7.718508 32 H 1.092440 2.818190 2.632073 2.149122 2.107983 33 H 2.800627 1.090878 3.464902 4.150939 2.584237 34 H 2.763596 1.088427 2.829343 4.234781 3.124240 35 H 2.166123 4.184944 3.545948 1.089664 2.747351 36 H 2.173305 4.243530 2.706234 1.091576 3.444016 37 H 2.164023 4.701772 4.015480 1.092057 2.717031 38 H 3.226266 2.421531 2.732427 3.781752 3.762083 39 H 3.769773 3.874664 2.128795 3.657342 4.961789 40 H 5.135173 5.076605 3.422168 5.610726 6.452106 41 H 5.629616 5.706791 3.420859 5.400956 7.035448 42 H 5.100029 2.872167 3.948761 6.410302 5.617552 43 H 4.949695 5.471047 7.202028 5.791726 3.495944 44 H 6.495768 4.466436 5.026153 7.293373 6.997883 45 H 6.352799 6.890024 8.610556 6.900609 4.854692 46 H 4.573727 5.193811 6.211205 4.641299 3.716934 47 H 8.298168 8.735701 10.428532 8.649596 6.869483 48 H 7.048106 7.490975 8.572901 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828711 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159572 2.421534 0.000000 21 C 3.770569 4.311593 6.817376 4.527944 4.993338 22 C 6.655314 7.304537 1.365201 8.002891 8.564826 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911164 7.809538 1.474491 9.261416 9.175916 25 C 4.891881 4.334092 7.260529 5.559555 5.060152 26 C 9.121520 9.165387 2.508652 10.484645 10.527538 27 C 8.106983 7.588388 2.483274 9.410393 8.960096 28 C 10.315361 10.158979 3.777489 11.672009 11.535153 29 C 9.426492 8.755980 3.761399 10.713397 10.118208 30 C 10.455558 9.979254 4.268880 11.779448 11.353154 31 C 11.805016 11.200677 5.702460 13.114973 12.565615 32 H 2.729753 3.852398 4.308329 3.955253 4.813367 33 H 4.129992 4.489637 3.627320 5.458385 5.741183 34 H 2.885646 4.120912 4.780956 4.156784 5.109396 35 H 4.551899 3.852922 4.097889 5.573250 5.002607 36 H 3.361473 3.016066 5.347727 4.144469 3.856217 37 H 4.532271 4.639145 4.297090 5.493848 5.581736 38 H 4.018290 2.897633 4.945044 5.073155 4.216856 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711120 4.810509 7.082715 4.396854 5.373145 43 H 7.574993 8.343802 2.209195 8.910950 9.590541 44 H 5.775777 4.881645 7.971028 6.339247 5.513395 45 H 9.244672 9.555655 2.738130 10.608533 10.890627 46 H 7.344169 6.628518 2.670667 8.604228 7.990008 47 H 11.246494 11.188687 4.651204 12.611130 12.563070 48 H 9.763959 8.836357 4.628264 10.997770 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880860 0.000000 23 C 5.064811 8.843786 0.000000 24 C 7.802335 2.535992 9.801305 0.000000 25 C 2.091251 7.685065 5.607221 7.944971 0.000000 26 C 8.860805 3.022857 11.099307 1.399540 9.080875 27 C 7.936835 3.768113 9.760560 1.398756 7.720696 28 C 9.888794 4.404176 12.203767 2.419884 9.895981 29 C 9.067252 4.948842 10.994798 2.420110 8.659465 30 C 9.985070 5.207664 12.159770 2.794542 9.706891 31 C 11.210665 6.617582 13.435055 4.228139 10.781498 32 H 4.949350 4.215000 4.827119 5.691297 6.038679 33 H 3.193492 3.840116 6.118095 4.646366 3.874322 34 H 2.645576 4.612655 5.095261 6.041808 4.138876 35 H 6.409987 4.863152 5.732607 4.903162 6.530399 36 H 6.161591 5.777406 4.325814 6.400531 6.584992 37 H 7.010161 4.625229 5.933979 5.362596 7.595338 38 H 3.695428 5.686332 5.117751 5.629180 3.157136 39 H 4.696130 7.296690 3.367186 7.442486 4.277556 40 H 5.036536 8.496850 2.160049 9.970522 6.306291 41 H 5.777113 9.441132 2.140363 9.854990 5.525650 42 H 1.080579 6.939701 5.170049 8.183491 3.150172 43 H 7.619113 1.079313 9.814892 2.940431 8.493791 44 H 3.135821 8.508924 6.193710 8.515231 1.080719 45 H 9.031150 2.725891 11.340424 2.160181 9.479210 46 H 7.315878 4.032308 8.856796 2.142823 6.987122 47 H 10.751078 5.063624 13.193137 3.402070 10.820742 48 H 9.376456 5.889392 11.147964 3.402579 8.736911 26 27 28 29 30 26 C 0.000000 27 C 2.409324 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433597 32 H 6.806131 6.143109 8.073154 7.520613 8.388541 33 H 5.737218 4.932163 6.831417 6.168621 7.020006 34 H 7.075912 6.484037 8.289716 7.789257 8.607730 35 H 6.228318 4.705070 7.171091 5.889988 7.028773 36 H 7.682936 6.378101 8.743790 7.617249 8.718038 37 H 6.505413 5.570973 7.606650 6.820900 7.747032 38 H 6.959869 5.265377 7.809279 6.338720 7.541558 39 H 8.828305 7.042242 9.714183 8.117322 9.400676 40 H 11.134253 10.228526 12.370575 11.558881 12.568296 41 H 11.231735 9.510604 12.167556 10.591831 11.879293 42 H 9.171246 8.481546 10.279466 9.667367 10.508116 43 H 2.911881 4.308461 4.245223 5.306974 5.283364 44 H 9.651424 8.140518 10.355434 8.957801 10.039858 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867249 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339492 3.261681 0.000000 34 H 9.971818 2.607926 1.776995 0.000000 35 H 8.275525 3.056799 4.260244 4.741857 0.000000 36 H 10.002441 2.497678 4.720028 4.531784 1.773557 37 H 9.062091 2.474146 4.856484 4.875072 1.772128 38 H 8.709886 4.038313 2.607914 3.470405 3.481981 39 H 10.552863 4.316419 4.532601 4.583817 3.554027 40 H 13.930736 4.477543 6.132901 4.634448 6.440755 41 H 13.029242 5.793657 6.596469 6.109985 5.567805 42 H 11.780055 4.913412 3.572563 2.544424 6.844854 43 H 6.622371 5.148460 4.681876 5.396950 5.917529 44 H 11.016993 6.969717 4.771449 5.191001 7.127660 45 H 4.579729 6.834845 5.941215 7.096655 6.686528 46 H 4.594104 5.578121 4.441520 5.976145 3.856678 47 H 2.673828 8.949026 7.719949 9.129499 8.186913 48 H 2.673285 8.049716 6.655143 8.309854 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816387 0.000000 39 H 3.172103 4.713902 2.411612 0.000000 40 H 4.945634 6.135925 6.050703 4.946158 0.000000 41 H 4.526602 6.290907 4.766486 2.496797 4.293170 42 H 6.431122 7.187124 4.525692 5.368902 4.686349 43 H 6.811408 5.584014 6.681906 8.357013 9.336764 44 H 7.267935 8.342362 3.680392 4.659999 7.120938 45 H 7.986529 6.708153 7.486733 9.330536 11.168742 46 H 5.554963 4.968870 4.350233 6.025476 9.475619 47 H 9.725706 8.515250 8.840239 10.770715 13.271311 48 H 7.866939 7.239274 6.419515 8.091027 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245839 0.000000 43 H 10.485728 7.604723 0.000000 44 H 5.789371 4.165970 9.320092 0.000000 45 H 11.665531 9.218091 2.251067 10.132400 0.000000 46 H 8.494189 7.927797 4.779869 7.380576 4.288990 47 H 13.217113 11.093179 4.694038 11.288025 2.451716 48 H 10.537388 10.067873 6.327536 8.914852 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745623 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7705071305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2626 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3401 3185. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000687 -0.000003424 -0.000002605 2 9 0.000000527 -0.000002458 -0.000000636 3 9 -0.000000239 0.000001698 0.000000557 4 8 -0.000000234 0.000001867 0.000000700 5 7 0.000000115 -0.000001270 0.000003803 6 7 0.000000174 -0.000000017 -0.000001734 7 7 0.000000155 0.000000243 0.000003953 8 7 0.000000110 -0.000001352 0.000006257 9 7 -0.000000574 0.000002544 -0.000000760 10 6 -0.000000273 0.000000431 0.000000231 11 6 0.000000042 -0.000000426 -0.000001593 12 6 0.000000311 -0.000001301 0.000001547 13 6 -0.000000267 0.000000536 0.000000104 14 6 -0.000000081 0.000001099 -0.000003320 15 6 0.000000406 -0.000001609 -0.000001747 16 6 -0.000000061 -0.000000853 0.000000108 17 6 -0.000000395 0.000002253 0.000000786 18 6 -0.000000136 -0.000001643 -0.000002186 19 6 0.000000584 -0.000000432 0.000000357 20 6 -0.000000561 0.000002691 0.000000829 21 6 0.000000075 -0.000001975 0.000004587 22 6 0.000000786 -0.000003277 -0.000002086 23 6 -0.000000520 0.000001320 0.000000012 24 6 0.000000347 -0.000000538 -0.000001680 25 6 -0.000000468 0.000000554 0.000006333 26 6 0.000000548 -0.000001730 -0.000002018 27 6 -0.000000269 0.000001447 -0.000001364 28 6 0.000000097 -0.000000962 -0.000001442 29 6 -0.000000583 0.000001977 -0.000000924 30 6 -0.000000227 0.000001095 -0.000001411 31 6 -0.000000024 0.000001872 -0.000001186 32 1 0.000000363 -0.000001434 -0.000002222 33 1 0.000000359 -0.000001717 0.000001630 34 1 0.000000483 -0.000002712 0.000001092 35 1 -0.000000381 0.000002325 -0.000002739 36 1 -0.000000206 0.000001823 -0.000003075 37 1 -0.000000101 0.000000845 -0.000004544 38 1 -0.000000376 0.000001761 0.000002101 39 1 -0.000000651 0.000003383 0.000001047 40 1 0.000000223 -0.000001559 -0.000000298 41 1 -0.000000875 0.000004089 0.000001057 42 1 0.000000553 -0.000003264 0.000004118 43 1 0.000000926 -0.000004286 -0.000002614 44 1 -0.000000382 0.000001421 0.000006985 45 1 0.000000609 -0.000002910 -0.000002640 46 1 -0.000000329 0.000001947 -0.000000758 47 1 0.000000390 -0.000001522 -0.000002180 48 1 -0.000000654 0.000003448 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006985 RMS 0.000001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000650 RMS 0.000000103 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= -5.37D-11 DEPred=-4.22D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13360 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.08643271D-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= 1.95861357D-03 Quartic linear search produced a step of -0.16810. Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.060550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737044 2.564743 2 9 0 -3.544781 -1.107373 1.738453 3 9 0 -7.011336 -1.099640 -1.401436 4 8 0 -0.866040 0.263496 -1.274681 5 7 0 -2.120274 2.042331 0.700338 6 7 0 1.542527 -1.025595 0.240072 7 7 0 -1.828667 2.733627 -0.426321 8 7 0 -3.467601 3.764083 0.718056 9 7 0 8.636039 0.981128 -1.648131 10 6 0 -1.556169 -0.220554 -0.145395 11 6 0 -0.890701 -1.571301 0.260471 12 6 0 -1.423970 0.804107 1.004496 13 6 0 -3.034903 -0.459610 -0.480263 14 6 0 -0.808297 -2.532552 -0.929243 15 6 0 0.475833 -1.395603 0.874113 16 6 0 -3.959173 -0.888800 0.467911 17 6 0 -3.520963 -0.258238 -1.770973 18 6 0 2.648814 -0.981794 1.064800 19 6 0 -5.295035 -1.111732 0.193875 20 6 0 -4.854965 -0.468481 -2.098809 21 6 0 -3.099384 2.671309 1.364274 22 6 0 2.405623 -1.334647 2.360997 23 6 0 -5.718570 -0.891591 -1.105088 24 6 0 3.945441 -0.568350 0.497397 25 6 0 -2.664445 3.753309 -0.371650 26 6 0 5.125025 -0.624074 1.248522 27 6 0 4.006335 -0.107665 -0.821913 28 6 0 6.332205 -0.226206 0.702662 29 6 0 5.208920 0.291833 -1.378939 30 6 0 6.379053 0.234975 -0.616905 31 6 0 7.627765 0.647617 -1.187559 32 1 0 -1.534384 -2.011841 1.025338 33 1 0 -0.367369 1.031244 1.152881 34 1 0 -1.840886 0.414380 1.931301 35 1 0 -0.152132 -2.126604 -1.698672 36 1 0 -1.796697 -2.698736 -1.361662 37 1 0 -0.410314 -3.496104 -0.604026 38 1 0 -1.061908 1.216704 -1.353997 39 1 0 -2.822818 0.065056 -2.532459 40 1 0 -5.975419 -1.444183 0.967225 41 1 0 -5.224018 -0.310137 -3.104708 42 1 0 -3.501639 2.306758 2.298588 43 1 0 3.091893 -1.375242 3.193044 44 1 0 -2.689593 4.510788 -1.142071 45 1 0 5.107741 -0.987313 2.269376 46 1 0 3.094598 -0.066052 -1.404038 47 1 0 7.240183 -0.273812 1.292381 48 1 0 5.246048 0.648951 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621142 4.258392 6.295940 0.000000 5 N 5.098843 3.609368 6.181579 2.939056 0.000000 6 N 2.557018 5.304011 8.710258 3.123688 4.800012 7 N 5.965144 4.731234 6.519574 2.783508 1.353620 8 N 7.173624 4.977775 6.380134 4.795125 2.186329 9 N 9.344851 12.814178 15.787045 9.536455 11.060728 10 C 3.868209 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073076 6.359761 2.392442 3.842352 12 C 3.690258 2.947929 6.374278 2.407944 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913773 14 C 3.907568 4.078735 6.383877 2.817897 5.030543 15 C 1.746421 4.122560 7.830927 3.028291 4.311538 16 C 5.224234 1.354168 3.585332 3.732544 3.468011 17 C 6.263106 3.610770 3.609324 2.750841 3.655396 18 C 2.534896 6.231388 9.970692 4.402058 5.658830 19 C 6.523387 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352578 4.138417 4.649508 21 C 5.974323 3.823195 6.096931 4.213012 1.339807 22 C 1.715954 5.987197 10.143483 5.145483 5.886044 23 C 7.484982 3.585755 1.342516 4.990995 4.981485 24 C 3.981276 7.611451 11.132780 5.194476 6.606795 25 C 7.101048 5.371569 6.595987 4.028464 2.091107 26 C 4.702330 8.697077 12.431399 6.561036 7.739804 27 C 4.972724 8.035810 11.077406 4.907423 6.668962 28 C 6.075434 9.970164 13.536624 7.480937 8.751609 29 C 6.288948 9.396978 12.299242 6.075921 7.816951 30 C 6.760021 10.287472 13.479584 7.274947 8.788641 31 C 8.189623 11.681923 14.744556 8.502933 10.026646 32 H 2.768344 2.316957 6.059566 3.303624 4.109161 33 H 3.302319 3.874600 7.430175 2.594450 2.073587 34 H 3.426749 2.292636 6.335057 3.354312 2.059988 35 H 4.375194 4.935861 6.942023 2.530219 5.197003 36 H 4.777784 3.898583 5.454461 3.106205 5.180179 37 H 3.805488 4.584553 7.067700 3.846044 5.941345 38 H 5.231080 4.596655 6.384621 0.976351 2.453994 39 H 6.480287 4.487371 4.492150 2.334601 3.854109 40 H 6.918757 2.572204 2.608139 5.835071 5.204724 41 H 8.358692 5.187642 2.592095 4.761305 5.444787 42 H 5.873643 3.460043 6.132838 4.887694 2.128966 43 H 2.451548 6.799488 11.102272 6.189609 6.712680 44 H 8.037832 6.371224 7.086723 4.624113 3.132391 45 H 4.431610 8.669627 12.663313 7.057685 7.992798 46 H 4.903115 7.418959 10.158652 3.976429 6.005710 47 H 6.773649 10.826323 14.527369 8.519940 9.660910 48 H 7.111388 9.874377 12.421809 6.227048 8.113333 6 7 8 9 10 6 N 0.000000 7 N 5.093209 0.000000 8 N 6.947723 2.248898 0.000000 9 N 7.609872 10.680550 12.642854 0.000000 10 C 3.224684 2.979994 4.502938 10.372239 0.000000 11 C 2.493754 4.459134 5.942737 10.045717 1.559517 12 C 3.568228 2.435994 3.608315 10.405361 1.545850 13 C 4.668200 3.413896 4.411664 11.817383 1.534908 14 C 3.027308 5.387646 7.030868 10.102387 2.553246 15 C 1.294893 4.904324 6.495952 8.865637 2.559134 16 C 5.508115 4.296590 4.685460 12.907890 2.568487 17 C 5.502005 3.690964 4.730452 12.220630 2.550361 18 C 1.380567 6.006300 7.749459 6.860023 4.441389 19 C 6.838260 5.214129 5.233340 14.207317 3.858552 20 C 6.834372 4.712663 5.270114 13.576143 3.841790 21 C 6.039724 2.196551 1.321868 12.233211 3.608806 22 C 2.310579 6.499940 7.949281 7.762345 4.818610 23 C 7.385861 5.360436 5.483249 14.486434 4.323990 24 C 2.459530 6.715403 8.589055 5.385711 5.549942 25 C 6.396150 1.319570 1.353749 11.705354 4.131713 26 C 3.743325 7.901461 9.662843 4.826437 6.836971 27 C 2.835623 6.502052 8.556965 4.827242 5.604629 28 C 4.877912 8.754144 10.581060 3.505928 7.933831 29 C 4.218916 7.509825 9.577887 3.506099 6.895694 30 C 5.071038 8.581740 10.544824 2.591169 7.962259 31 C 6.470541 9.713652 11.681219 1.157571 9.283559 32 H 3.325163 4.971257 6.098611 10.933563 2.140047 33 H 2.951527 2.743607 4.155588 9.429185 2.160038 34 H 4.047378 3.307180 3.916462 11.086004 2.190176 35 H 2.800503 5.296366 7.178656 9.321614 2.831434 36 H 4.063911 5.512392 6.991794 11.066410 2.771020 37 H 3.260292 6.391624 7.987817 10.147525 3.500365 38 H 3.788409 1.936378 4.070614 9.705266 1.941835 39 H 5.285137 3.541952 4.966326 11.529381 2.717360 40 H 7.564620 6.049101 5.785955 15.040509 4.718576 41 H 7.581923 5.288352 5.856432 13.996076 4.713669 42 H 6.386366 3.225862 2.150125 12.831878 4.018110 43 H 3.353033 7.361693 8.692824 7.728325 5.838061 44 H 7.104413 2.100426 2.150102 11.873690 4.966247 45 H 4.102474 8.320212 9.925666 5.627656 7.129286 46 H 2.456164 5.747406 7.888959 5.644797 4.820548 47 H 5.842587 9.707867 11.458232 3.488539 8.913240 48 H 4.847532 7.635389 9.765446 3.488565 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075133 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150295 3.095337 1.391945 3.818636 4.482314 17 C 3.573398 3.637194 1.393821 3.638621 4.925896 18 C 3.677313 4.447544 5.913082 4.281667 2.220235 19 C 4.428746 4.394620 2.447022 4.838485 5.817751 20 C 4.743185 4.798094 2.435651 4.690820 6.173753 21 C 4.908808 2.534343 3.634436 6.131025 5.437114 22 C 3.915862 4.591313 6.199821 4.752888 2.436930 23 C 5.063109 5.076349 2.789100 5.180198 6.522415 24 C 4.944726 5.565192 7.049316 5.337735 3.586703 25 C 5.647763 3.482866 4.230571 6.577860 6.158293 26 C 6.169477 6.707353 8.342672 6.602216 4.727623 27 C 5.224438 5.801320 7.058302 5.391872 4.123073 28 C 7.360380 7.830127 9.444390 7.679135 5.974443 29 C 6.585159 7.066712 8.326639 6.662304 5.506886 30 C 7.541999 7.989995 9.440534 7.708097 6.303167 31 C 8.921024 9.314693 10.743311 9.019277 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150940 2.584239 34 H 2.763594 1.088427 2.829342 4.234780 3.124240 35 H 2.166123 4.184944 3.545950 1.089664 2.747349 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717031 38 H 3.226266 2.421532 2.732426 3.781753 3.762084 39 H 3.769774 3.874664 2.128794 3.657343 4.961790 40 H 5.135174 5.076601 3.422168 5.610729 6.452107 41 H 5.629618 5.706791 3.420859 5.400960 7.035450 42 H 5.100025 2.872167 3.948752 6.410297 5.617552 43 H 4.949695 5.471044 7.202028 5.791727 3.495944 44 H 6.495764 4.466435 5.026141 7.293368 6.997884 45 H 6.352798 6.890018 8.610554 6.900611 4.854691 46 H 4.573727 5.193811 6.211202 4.641298 3.716935 47 H 8.298169 8.735694 10.428528 8.649599 6.869483 48 H 7.048106 7.490972 8.572898 6.996061 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770554 4.311583 6.817377 4.527926 4.993324 22 C 6.655313 7.304537 1.365202 8.002890 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911162 7.809536 1.474491 9.261414 9.175914 25 C 4.891867 4.334079 7.260531 5.559537 5.060135 26 C 9.121518 9.165385 2.508652 10.484643 10.527537 27 C 8.106981 7.588385 2.483274 9.410391 8.960094 28 C 10.315358 10.158976 3.777489 11.672006 11.535151 29 C 9.426489 8.755977 3.761400 10.713394 10.118205 30 C 10.455554 9.979250 4.268880 11.779444 11.353151 31 C 11.805012 11.200673 5.702460 13.114970 12.565612 32 H 2.729753 3.852398 4.308329 3.955253 4.813368 33 H 4.129989 4.489637 3.627319 5.458382 5.741183 34 H 2.885642 4.120911 4.780955 4.156779 5.109393 35 H 4.551901 3.852926 4.097886 5.573253 5.002611 36 H 3.361475 3.016067 5.347726 4.144472 3.856220 37 H 4.532272 4.639146 4.297092 5.493849 5.581738 38 H 4.018289 2.897632 4.945041 5.073153 4.216856 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711105 4.810499 7.082717 4.396835 5.373131 43 H 7.574993 8.343801 2.209195 8.910950 9.590541 44 H 5.775762 4.881630 7.971030 6.339228 5.513375 45 H 9.244669 9.555652 2.738130 10.608531 10.890626 46 H 7.344167 6.628515 2.670668 8.604226 7.990006 47 H 11.246491 11.188684 4.651205 12.611127 12.563068 48 H 9.763956 8.836354 4.628265 10.997767 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064794 8.843787 0.000000 24 C 7.802335 2.535992 9.801304 0.000000 25 C 2.091251 7.685067 5.607202 7.944972 0.000000 26 C 8.860804 3.022856 11.099306 1.399540 9.080874 27 C 7.936835 3.768114 9.760558 1.398756 7.720697 28 C 9.888791 4.404175 12.203764 2.419884 9.895978 29 C 9.067251 4.948842 10.994796 2.420110 8.659464 30 C 9.985067 5.207663 12.159768 2.794542 9.706888 31 C 11.210660 6.617582 13.435052 4.228140 10.781494 32 H 4.949343 4.215001 4.827120 5.691298 6.038674 33 H 3.193494 3.840114 6.118094 4.646364 3.874325 34 H 2.645575 4.612654 5.095258 6.041806 4.138875 35 H 6.409984 4.863150 5.732611 4.903160 6.530397 36 H 6.161583 5.777407 4.325817 6.400531 6.584983 37 H 7.010156 4.625231 5.933981 5.362600 7.595334 38 H 3.695427 5.686330 5.117750 5.629176 3.157134 39 H 4.696123 7.296690 3.367186 7.442483 4.277545 40 H 5.036517 8.496850 2.160049 9.970521 6.306272 41 H 5.777100 9.441133 2.140363 9.854989 5.525632 42 H 1.080579 6.939703 5.170032 8.183492 3.150172 43 H 7.619114 1.079313 9.814893 2.940430 8.493793 44 H 3.135821 8.508927 6.193688 8.515232 1.080719 45 H 9.031147 2.725889 11.340422 2.160181 9.479208 46 H 7.315880 4.032308 8.856795 2.142823 6.987125 47 H 10.751073 5.063623 13.193134 3.402070 10.820738 48 H 9.376456 5.889392 11.147961 3.402579 8.736910 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737213 4.932161 6.831411 6.168618 7.020000 34 H 7.075909 6.484035 8.289712 7.789254 8.607725 35 H 6.228317 4.705068 7.171091 5.889987 7.028773 36 H 7.682937 6.378100 8.743791 7.617249 8.718039 37 H 6.505418 5.570977 7.606657 6.820906 7.747039 38 H 6.959864 5.265373 7.809273 6.338714 7.541551 39 H 8.828302 7.042239 9.714179 8.117318 9.400672 40 H 11.134251 10.228524 12.370572 11.558879 12.568294 41 H 11.231734 9.510602 12.167555 10.591829 11.879291 42 H 9.171245 8.481547 10.279463 9.667366 10.508114 43 H 2.911879 4.308461 4.245221 5.306973 5.283363 44 H 9.651424 8.140519 10.355432 8.957801 10.039856 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339485 3.261681 0.000000 34 H 9.971812 2.607923 1.776995 0.000000 35 H 8.275527 3.056800 4.260245 4.741856 0.000000 36 H 10.002444 2.497679 4.720028 4.531782 1.773557 37 H 9.062100 2.474146 4.856485 4.875070 1.772128 38 H 8.709878 4.038314 2.607915 3.470406 3.481982 39 H 10.552858 4.316420 4.532602 4.583816 3.554031 40 H 13.930733 4.477544 6.132897 4.634443 6.440759 41 H 13.029239 5.793658 6.596469 6.109983 5.567811 42 H 11.780051 4.913406 3.572565 2.544424 6.844851 43 H 6.622369 5.148461 4.681874 5.396949 5.917528 44 H 11.016988 6.969711 4.771452 5.191000 7.127656 45 H 4.579729 6.834845 5.941209 7.096651 6.686528 46 H 4.594104 5.578121 4.441521 5.976144 3.856674 47 H 2.673828 8.949027 7.719941 9.129493 8.186914 48 H 2.673286 8.049716 6.655140 8.309851 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816388 0.000000 39 H 3.172103 4.713903 2.411611 0.000000 40 H 4.945638 6.135927 6.050701 4.946158 0.000000 41 H 4.526604 6.290909 4.766486 2.496798 4.293170 42 H 6.431114 7.187118 4.525691 5.368896 4.686328 43 H 6.811409 5.584018 6.681904 8.357012 9.336764 44 H 7.267925 8.342357 3.680389 4.659986 7.120918 45 H 7.986530 6.708159 7.486728 9.330533 11.168740 46 H 5.554960 4.968871 4.350231 6.025474 9.475618 47 H 9.725709 8.515259 8.840231 10.770712 13.271309 48 H 7.866939 7.239279 6.419510 8.091023 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245826 0.000000 43 H 10.485729 7.604725 0.000000 44 H 5.789350 4.165970 9.320094 0.000000 45 H 11.665530 9.218089 2.251064 10.132398 0.000000 46 H 8.494188 7.927799 4.779869 7.380580 4.288990 47 H 13.217111 11.093175 4.694036 11.288021 2.451716 48 H 10.537386 10.067872 6.327535 8.914852 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713911745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000780 -0.000003623 -0.000002562 2 9 0.000000416 -0.000002537 -0.000000571 3 9 -0.000000344 0.000001629 0.000000468 4 8 -0.000000411 0.000001627 0.000000701 5 7 0.000000281 -0.000001022 0.000003751 6 7 0.000000123 -0.000000449 -0.000001736 7 7 -0.000000173 0.000000432 0.000004274 8 7 0.000000218 -0.000001063 0.000006288 9 7 -0.000000379 0.000002455 -0.000000888 10 6 -0.000000023 0.000000133 0.000000290 11 6 0.000000152 -0.000000465 -0.000001786 12 6 0.000000122 -0.000001460 0.000001557 13 6 -0.000000188 0.000000543 0.000000205 14 6 -0.000000160 0.000001189 -0.000003162 15 6 0.000000262 -0.000001035 -0.000001854 16 6 0.000000221 -0.000000810 0.000000118 17 6 -0.000000407 0.000002311 0.000000766 18 6 0.000000146 -0.000001286 -0.000001969 19 6 0.000000186 -0.000000496 0.000000077 20 6 -0.000000496 0.000002718 0.000000739 21 6 0.000000154 -0.000002051 0.000004360 22 6 0.000000693 -0.000003231 -0.000002264 23 6 -0.000000325 0.000001326 0.000000373 24 6 0.000000203 -0.000000543 -0.000001732 25 6 -0.000000381 0.000000502 0.000006128 26 6 0.000000436 -0.000001553 -0.000002068 27 6 -0.000000195 0.000001216 -0.000001122 28 6 0.000000225 -0.000000789 -0.000001971 29 6 -0.000000295 0.000002072 -0.000000821 30 6 -0.000000121 0.000001027 -0.000001281 31 6 -0.000000561 0.000001845 -0.000000907 32 1 0.000000350 -0.000001473 -0.000002273 33 1 0.000000255 -0.000001593 0.000001574 34 1 0.000000594 -0.000002753 0.000001186 35 1 -0.000000376 0.000002310 -0.000002757 36 1 -0.000000283 0.000001787 -0.000003131 37 1 -0.000000050 0.000000782 -0.000004585 38 1 -0.000000400 0.000001802 0.000002117 39 1 -0.000000677 0.000003379 0.000000957 40 1 0.000000276 -0.000001577 -0.000000295 41 1 -0.000000825 0.000004074 0.000001088 42 1 0.000000574 -0.000003302 0.000004250 43 1 0.000000902 -0.000004345 -0.000002605 44 1 -0.000000409 0.000001455 0.000007045 45 1 0.000000627 -0.000003008 -0.000002622 46 1 -0.000000401 0.000002016 -0.000000774 47 1 0.000000340 -0.000001603 -0.000002228 48 1 -0.000000656 0.000003436 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000063 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= 5.09D-11 DEPred=-1.06D-11 R=-4.80D+00 Trust test=-4.80D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.46972128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 -0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62613 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 -0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 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2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 -0.00000 0.00000 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-3.13613 D102 0.01243 -0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13725 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14085 D119 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000019 0.000004 NO Predicted change in Energy=-1.080565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737025 2.564748 2 9 0 -3.544788 -1.107383 1.738448 3 9 0 -7.011327 -1.099686 -1.401458 4 8 0 -0.866046 0.263509 -1.274674 5 7 0 -2.120287 2.042340 0.700344 6 7 0 1.542527 -1.025580 0.240076 7 7 0 -1.828679 2.733639 -0.426313 8 7 0 -3.467604 3.764100 0.718071 9 7 0 8.636052 0.981074 -1.648150 10 6 0 -1.556175 -0.220545 -0.145390 11 6 0 -0.890701 -1.571289 0.260475 12 6 0 -1.423984 0.804115 1.004502 13 6 0 -3.034907 -0.459611 -0.480263 14 6 0 -0.808292 -2.532539 -0.929239 15 6 0 0.475833 -1.395585 0.874117 16 6 0 -3.959176 -0.888812 0.467905 17 6 0 -3.520962 -0.258242 -1.770975 18 6 0 2.648814 -0.981777 1.064803 19 6 0 -5.295034 -1.111759 0.193862 20 6 0 -4.854960 -0.468498 -2.098818 21 6 0 -3.099392 2.671322 1.364283 22 6 0 2.405624 -1.334628 2.361002 23 6 0 -5.718565 -0.891621 -1.105102 24 6 0 3.945443 -0.568342 0.497398 25 6 0 -2.664450 3.753325 -0.371638 26 6 0 5.125029 -0.624083 1.248517 27 6 0 4.006336 -0.107650 -0.821910 28 6 0 6.332212 -0.226228 0.702653 29 6 0 5.208924 0.291835 -1.378939 30 6 0 6.379059 0.234957 -0.616912 31 6 0 7.627775 0.647581 -1.187572 32 1 0 -1.534381 -2.011833 1.025342 33 1 0 -0.367384 1.031255 1.152891 34 1 0 -1.840901 0.414386 1.931305 35 1 0 -0.152130 -2.126587 -1.698669 36 1 0 -1.796691 -2.698730 -1.361657 37 1 0 -0.410303 -3.496089 -0.604023 38 1 0 -1.061918 1.216717 -1.353990 39 1 0 -2.822817 0.065060 -2.532458 40 1 0 -5.975418 -1.444220 0.967208 41 1 0 -5.224010 -0.310157 -3.104719 42 1 0 -3.501646 2.306770 2.298599 43 1 0 3.091894 -1.375222 3.193048 44 1 0 -2.689595 4.510807 -1.142055 45 1 0 5.107746 -0.987329 2.269369 46 1 0 3.094597 -0.066024 -1.404030 47 1 0 7.240193 -0.273852 1.292367 48 1 0 5.246051 0.648956 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418654 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621140 4.258393 6.295939 0.000000 5 N 5.098843 3.609379 6.181599 2.939057 0.000000 6 N 2.557018 5.304016 8.710255 3.123691 4.800019 7 N 5.965141 4.731244 6.519596 2.783508 1.353619 8 N 7.173622 4.977798 6.380188 4.795130 2.186329 9 N 9.344851 12.814194 15.787048 9.536469 11.060765 10 C 3.868209 2.879221 5.666505 1.409208 2.480753 11 C 2.833561 3.073076 6.359756 2.392442 3.842354 12 C 3.690258 2.947934 6.374284 2.407943 1.452773 13 C 5.022894 2.366911 4.131612 2.420320 2.913781 14 C 3.907569 4.078730 6.383863 2.817898 5.030546 15 C 1.746421 4.122563 7.830924 3.028290 4.311538 16 C 5.224236 1.354168 3.585332 3.732544 3.468024 17 C 6.263106 3.610770 3.609324 2.750839 3.655405 18 C 2.534896 6.231395 9.970691 4.402061 5.658837 19 C 6.523389 2.334337 2.343257 4.864555 4.503763 20 C 7.400925 4.104795 2.352579 4.138416 4.649522 21 C 5.974322 3.823217 6.096971 4.213015 1.339807 22 C 1.715954 5.987204 10.143484 5.145484 5.886048 23 C 7.484982 3.585755 1.342516 4.990994 4.981503 24 C 3.981276 7.611460 11.132780 5.194482 6.606808 25 C 7.101045 5.371587 6.596028 4.028467 2.091107 26 C 4.702330 8.697088 12.431400 6.561044 7.739826 27 C 4.972724 8.035818 11.077405 4.907429 6.668974 28 C 6.075434 9.970177 13.536626 7.480948 8.751636 29 C 6.288948 9.396988 12.299243 6.075931 7.816970 30 C 6.760021 10.287485 13.479586 7.274958 8.788668 31 C 8.189623 11.681937 14.744558 8.502946 10.026678 32 H 2.768344 2.316956 6.059563 3.303623 4.109164 33 H 3.302315 3.874603 7.430181 2.594450 2.073586 34 H 3.426753 2.292642 6.335063 3.354312 2.059989 35 H 4.375196 4.935857 6.942006 2.530219 5.197005 36 H 4.777783 3.898574 5.454443 3.106208 5.180184 37 H 3.805488 4.584549 7.067685 3.846044 5.941348 38 H 5.231078 4.596657 6.384626 0.976351 2.453994 39 H 6.480286 4.487372 4.492149 2.334600 3.854114 40 H 6.918759 2.572203 2.608140 5.835071 5.204743 41 H 8.358691 5.187642 2.592095 4.761303 5.444800 42 H 5.873643 3.460068 6.132880 4.887697 2.128966 43 H 2.451548 6.799496 11.102274 6.189610 6.712684 44 H 8.037828 6.371241 7.086768 4.624117 3.132392 45 H 4.431610 8.669639 12.663314 7.057693 7.992821 46 H 4.903115 7.418964 10.158649 3.976433 6.005714 47 H 6.773649 10.826338 14.527371 8.519951 9.660943 48 H 7.111389 9.874387 12.421809 6.227058 8.113351 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680588 12.642892 0.000000 10 C 3.224689 2.979996 4.502946 10.372254 0.000000 11 C 2.493754 4.459135 5.942744 10.045716 1.559517 12 C 3.568237 2.435995 3.608315 10.405392 1.545851 13 C 4.668202 3.413904 4.411685 11.817394 1.534907 14 C 3.027305 5.387648 7.030878 10.102373 2.553246 15 C 1.294893 4.904323 6.495952 8.865636 2.559135 16 C 5.508117 4.296603 4.685490 12.907902 2.568488 17 C 5.502005 3.690974 4.730479 12.220637 2.550360 18 C 1.380567 6.006304 7.749461 6.860023 4.441393 19 C 6.838261 5.214146 5.233383 14.207326 3.858552 20 C 6.834370 4.712678 5.270153 13.576147 3.841790 21 C 6.039730 2.196550 1.321868 12.233247 3.608813 22 C 2.310579 6.499941 7.949280 7.762345 4.818613 23 C 7.385859 5.360455 5.483295 14.486439 4.323990 24 C 2.459530 6.715415 8.589063 5.385710 5.549949 25 C 6.396154 1.319570 1.353749 11.705392 4.131720 26 C 3.743324 7.901482 9.662860 4.826436 6.836981 27 C 2.835624 6.502063 8.556972 4.827241 5.604636 28 C 4.877912 8.754171 10.581084 3.505928 7.933842 29 C 4.218917 7.509844 9.577902 3.506099 6.895704 30 C 5.071038 8.581766 10.544847 2.591169 7.962271 31 C 6.470540 9.713684 11.681249 1.157572 9.283572 32 H 3.325162 4.971259 6.098620 10.933561 2.140047 33 H 2.951535 2.743607 4.155584 9.429220 2.160037 34 H 4.047388 3.307181 3.916463 11.086035 2.190176 35 H 2.800502 5.296367 7.178663 9.321601 2.831433 36 H 4.063909 5.512397 6.991809 11.066397 2.771020 37 H 3.260285 6.391626 7.987826 10.147498 3.500365 38 H 3.788413 1.936377 4.070617 9.705291 1.941835 39 H 5.285137 3.541958 4.966345 11.529387 2.717360 40 H 7.564620 6.049120 5.786001 15.040518 4.718577 41 H 7.581920 5.288367 5.856472 13.996077 4.713669 42 H 6.386373 3.225861 2.150125 12.831913 4.018117 43 H 3.353034 7.361695 8.692822 7.728326 5.838064 44 H 7.104416 2.100427 2.150102 11.873729 4.966254 45 H 4.102472 8.320234 9.925685 5.627655 7.129296 46 H 2.456166 5.747407 7.888957 5.644797 4.820552 47 H 5.842586 9.707899 11.458263 3.488538 8.913253 48 H 4.847533 7.635407 9.765460 3.488564 7.219194 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075130 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150293 3.095341 1.391945 3.818629 4.482314 17 C 3.573396 3.637196 1.393821 3.638616 4.925895 18 C 3.677313 4.447554 5.913085 4.281665 2.220235 19 C 4.428743 4.394626 2.447022 4.838474 5.817750 20 C 4.743181 4.798097 2.435651 4.690811 6.173751 21 C 4.908815 2.534344 3.634453 6.131032 5.437116 22 C 3.915862 4.591318 6.199823 4.752887 2.436931 23 C 5.063105 5.076355 2.789100 5.180186 6.522413 24 C 4.944726 5.565207 7.049321 5.337730 3.586703 25 C 5.647767 3.482866 4.230587 6.577867 6.158292 26 C 6.169476 6.707374 8.342679 6.602207 4.727623 27 C 5.224439 5.801333 7.058307 5.391869 4.123074 28 C 7.360379 7.830153 9.444399 7.679124 5.974443 29 C 6.585160 7.066731 8.326646 6.662298 5.506887 30 C 7.541999 7.990019 9.440543 7.708087 6.303167 31 C 8.921023 9.314721 10.743320 9.019264 7.718508 32 H 1.092440 2.818188 2.632075 2.149123 2.107983 33 H 2.800625 1.090878 3.464903 4.150939 2.584237 34 H 2.763596 1.088427 2.829343 4.234781 3.124244 35 H 2.166123 4.184945 3.545945 1.089664 2.747350 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717030 38 H 3.226266 2.421531 2.732427 3.781754 3.762082 39 H 3.769773 3.874664 2.128794 3.657341 4.961788 40 H 5.135169 5.076608 3.422168 5.610716 6.452106 41 H 5.629614 5.706794 3.420859 5.400950 7.035447 42 H 5.100032 2.872166 3.948770 6.410305 5.617555 43 H 4.949695 5.471051 7.202031 5.791726 3.495944 44 H 6.495769 4.466435 5.026158 7.293375 6.997883 45 H 6.352797 6.890040 8.610561 6.900600 4.854690 46 H 4.573729 5.193817 6.211205 4.641300 3.716936 47 H 8.298167 8.735722 10.428538 8.649585 6.869482 48 H 7.048107 7.490989 8.572904 6.996057 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635546 6.828710 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770580 4.311602 6.817382 4.527961 4.993352 22 C 6.655317 7.304537 1.365201 8.002893 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911168 7.809538 1.474491 9.261418 9.175914 25 C 4.891890 4.334101 7.260533 5.559569 5.060166 26 C 9.121526 9.165388 2.508652 10.484648 10.527538 27 C 8.106986 7.588387 2.483274 9.410394 8.960094 28 C 10.315367 10.158981 3.777489 11.672013 11.535153 29 C 9.426496 8.755980 3.761400 10.713399 10.118206 30 C 10.455563 9.979255 4.268880 11.779451 11.353153 31 C 11.805022 11.200679 5.702460 13.114977 12.565615 32 H 2.729752 3.852399 4.308329 3.955250 4.813367 33 H 4.129992 4.489638 3.627328 5.458386 5.741186 34 H 2.885646 4.120912 4.780967 4.156785 5.109396 35 H 4.551894 3.852918 4.097885 5.573241 5.002599 36 H 3.361465 3.016063 5.347724 4.144457 3.856209 37 H 4.532265 4.639142 4.297085 5.493838 5.581729 38 H 4.018291 2.897634 4.945045 5.073157 4.216858 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711134 4.810519 7.082722 4.396874 5.373160 43 H 7.574998 8.343802 2.209195 8.910954 9.590542 44 H 5.775785 4.881653 7.971030 6.339261 5.513409 45 H 9.244677 9.555656 2.738129 10.608537 10.890627 46 H 7.344170 6.628515 2.670668 8.604227 7.990005 47 H 11.246501 11.188690 4.651205 12.611135 12.563071 48 H 9.763962 8.836357 4.628265 10.997772 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064829 8.843788 0.000000 24 C 7.802347 2.535992 9.801305 0.000000 25 C 2.091251 7.685066 5.607238 7.944980 0.000000 26 C 8.860824 3.022857 11.099308 1.399540 9.080892 27 C 7.936845 3.768114 9.760559 1.398756 7.720704 28 C 9.888818 4.404176 12.203768 2.419884 9.896003 29 C 9.067268 4.948842 10.994798 2.420110 8.659480 30 C 9.985092 5.207663 12.159771 2.794542 9.706912 31 C 11.210692 6.617582 13.435056 4.228139 10.781526 32 H 4.949351 4.215001 4.827118 5.691297 6.038680 33 H 3.193490 3.840118 6.118098 4.646381 3.874322 34 H 2.645576 4.612663 5.095263 6.041823 4.138876 35 H 6.409990 4.863150 5.732597 4.903156 6.530401 36 H 6.161594 5.777405 4.325802 6.400527 6.584995 37 H 7.010163 4.625227 5.933969 5.362588 7.595340 38 H 3.695428 5.686331 5.117754 5.629185 3.157136 39 H 4.696135 7.296689 3.367186 7.442484 4.277561 40 H 5.036554 8.496854 2.160049 9.970524 6.306306 41 H 5.777128 9.441131 2.140363 9.854987 5.525665 42 H 1.080579 6.939705 5.170069 8.183503 3.150172 43 H 7.619116 1.079313 9.814895 2.940430 8.493791 44 H 3.135821 8.508923 6.193727 8.515239 1.080719 45 H 9.031170 2.725890 11.340425 2.160180 9.479227 46 H 7.315882 4.032308 8.856794 2.142823 6.987123 47 H 10.751104 5.063624 13.193139 3.402070 10.820768 48 H 9.376471 5.889392 11.147963 3.402579 8.736925 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433597 32 H 6.806130 6.143110 8.073153 7.520613 8.388540 33 H 5.737237 4.932177 6.831439 6.168640 7.020028 34 H 7.075932 6.484050 8.289738 7.789273 8.607750 35 H 6.228309 4.705067 7.171081 5.889982 7.028764 36 H 7.682928 6.378099 8.743781 7.617245 8.718030 37 H 6.505400 5.570968 7.606635 6.820892 7.747019 38 H 6.959878 5.265382 7.809291 6.338729 7.541570 39 H 8.828305 7.042240 9.714183 8.117321 9.400676 40 H 11.134257 10.228527 12.370580 11.558884 12.568300 41 H 11.231733 9.510600 12.167555 10.591828 11.879291 42 H 9.171265 8.481556 10.279489 9.667382 10.508137 43 H 2.911881 4.308460 4.245223 5.306973 5.283364 44 H 9.651440 8.140525 10.355455 8.957815 10.039879 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339516 3.261677 0.000000 34 H 9.971840 2.607924 1.776995 0.000000 35 H 8.275515 3.056799 4.260246 4.741857 0.000000 36 H 10.002432 2.497678 4.720027 4.531782 1.773557 37 H 9.062076 2.474146 4.856483 4.875071 1.772128 38 H 8.709900 4.038314 2.607915 3.470405 3.481982 39 H 10.552863 4.316421 4.532602 4.583816 3.554025 40 H 13.930741 4.477540 6.132903 4.634450 6.440746 41 H 13.029240 5.793657 6.596472 6.109986 5.567797 42 H 11.780081 4.913415 3.572560 2.544424 6.844857 43 H 6.622370 5.148461 4.681878 5.396959 5.917528 44 H 11.017019 6.969718 4.771449 5.191001 7.127661 45 H 4.579729 6.834842 5.941233 7.096675 6.686518 46 H 4.594104 5.578123 4.441529 5.976152 3.856678 47 H 2.673828 8.949025 7.719973 9.129523 8.186902 48 H 2.673285 8.049717 6.655160 8.309869 6.110491 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983801 4.816388 0.000000 39 H 3.172104 4.713902 2.411611 0.000000 40 H 4.945621 6.135914 6.050705 4.946158 0.000000 41 H 4.526595 6.290900 4.766488 2.496797 4.293170 42 H 6.431125 7.187127 4.525692 5.368909 4.686371 43 H 6.811408 5.584013 6.681905 8.357012 9.336769 44 H 7.267938 8.342364 3.680391 4.660004 7.120953 45 H 7.986519 6.708138 7.486741 9.330536 11.168746 46 H 5.554964 4.968871 4.350234 6.025473 9.475619 47 H 9.725696 8.515233 8.840251 10.770716 13.271317 48 H 7.866936 7.239267 6.419524 8.091026 11.901747 41 42 43 44 45 41 H 0.000000 42 H 6.245854 0.000000 43 H 10.485728 7.604727 0.000000 44 H 5.789387 4.165970 9.320090 0.000000 45 H 11.665529 9.218111 2.251067 10.132416 0.000000 46 H 8.494184 7.927801 4.779868 7.380575 4.288990 47 H 13.217112 11.093206 4.694038 11.288050 2.451717 48 H 10.537384 10.067887 6.327535 8.914865 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745619 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7697150594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1627 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000636 -0.000003378 -0.000002534 2 9 0.000000586 -0.000002516 -0.000000356 3 9 -0.000000248 0.000001735 0.000000553 4 8 -0.000000347 0.000001775 0.000000702 5 7 -0.000000032 -0.000001064 0.000003537 6 7 0.000000400 0.000000085 -0.000001693 7 7 -0.000000070 0.000000511 0.000004213 8 7 -0.000000042 -0.000001197 0.000006168 9 7 -0.000000574 0.000002604 -0.000000760 10 6 -0.000000127 0.000000233 0.000000246 11 6 -0.000000002 -0.000000286 -0.000001734 12 6 0.000000357 -0.000001462 0.000001546 13 6 0.000000035 0.000000570 0.000000161 14 6 -0.000000116 0.000001165 -0.000003236 15 6 0.000000150 -0.000001680 -0.000001740 16 6 -0.000000127 -0.000000847 -0.000000097 17 6 -0.000000445 0.000002249 0.000000712 18 6 0.000000305 -0.000001627 -0.000002109 19 6 0.000000194 -0.000000424 0.000000062 20 6 -0.000000691 0.000002652 0.000000876 21 6 0.000000321 -0.000002126 0.000004820 22 6 0.000000733 -0.000003235 -0.000002371 23 6 -0.000000266 0.000001321 0.000000249 24 6 0.000000190 -0.000000634 -0.000001706 25 6 -0.000000140 0.000000318 0.000006037 26 6 0.000000257 -0.000001654 -0.000002151 27 6 -0.000000270 0.000001247 -0.000001037 28 6 0.000000141 -0.000000894 -0.000001621 29 6 -0.000000497 0.000001985 -0.000000927 30 6 -0.000000289 0.000001062 -0.000001312 31 6 0.000000021 0.000001843 -0.000001206 32 1 0.000000345 -0.000001467 -0.000002198 33 1 0.000000351 -0.000001679 0.000001657 34 1 0.000000479 -0.000002740 0.000001189 35 1 -0.000000375 0.000002311 -0.000002757 36 1 -0.000000225 0.000001805 -0.000003099 37 1 -0.000000073 0.000000807 -0.000004560 38 1 -0.000000360 0.000001804 0.000002086 39 1 -0.000000647 0.000003386 0.000001006 40 1 0.000000293 -0.000001530 -0.000000300 41 1 -0.000000827 0.000004098 0.000001093 42 1 0.000000505 -0.000003293 0.000004186 43 1 0.000000891 -0.000004275 -0.000002615 44 1 -0.000000445 0.000001433 0.000007024 45 1 0.000000637 -0.000002934 -0.000002599 46 1 -0.000000344 0.000001992 -0.000000799 47 1 0.000000403 -0.000001522 -0.000002165 48 1 -0.000000649 0.000003474 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007024 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000088 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= -4.55D-12 DEPred=-1.08D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.25054637D-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= 1.95861361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 -0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 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A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 -0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 -0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D1 0.00661 -0.00000 0.00000 -0.00001 -0.00001 0.00661 D2 3.12055 0.00000 0.00000 0.00001 0.00001 3.12056 D3 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 0.00000 0.00000 3.13182 D5 -2.81663 0.00000 0.00000 0.00000 0.00000 -2.81663 D6 -0.73525 0.00000 0.00000 0.00000 0.00000 -0.73525 D7 1.38508 -0.00000 0.00000 0.00000 0.00000 1.38508 D8 3.11693 -0.00000 0.00000 -0.00002 -0.00002 3.11692 D9 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97696 -0.00000 0.00000 -0.00002 -0.00002 -0.97697 D11 1.11344 -0.00000 0.00000 -0.00002 -0.00002 1.11343 D12 -3.11120 0.00000 0.00000 -0.00001 -0.00001 -3.11122 D13 2.13492 -0.00000 0.00000 -0.00004 -0.00004 2.13488 D14 -2.05786 -0.00000 0.00000 -0.00004 -0.00004 -2.05791 D15 0.00067 0.00000 0.00000 -0.00004 -0.00004 0.00063 D16 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D17 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D18 -3.11824 0.00000 0.00000 0.00002 0.00002 -3.11822 D19 0.02877 0.00000 0.00000 0.00002 0.00002 0.02879 D20 -0.00684 0.00000 0.00000 0.00001 0.00001 -0.00683 D21 -3.11928 -0.00000 0.00000 -0.00001 -0.00001 -3.11929 D22 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D23 -3.13397 0.00000 0.00000 0.00000 0.00000 -3.13397 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D27 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D29 3.13767 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0.00001 1.13917 D48 -3.09708 0.00000 0.00000 0.00001 0.00001 -3.09707 D49 0.04883 0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12766 0.00000 0.00000 0.00001 0.00001 1.12767 D51 -2.00961 -0.00000 0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99023 0.00000 0.00000 0.00001 0.00001 -0.99022 D53 2.15568 -0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12581 -0.00000 0.00000 0.00001 0.00001 1.12582 D55 -0.97758 -0.00000 0.00000 0.00001 0.00001 -0.97757 D56 -3.06614 -0.00000 0.00000 0.00001 0.00001 -3.06613 D57 -1.07461 0.00000 0.00000 0.00001 0.00001 -1.07460 D58 3.10518 0.00000 0.00000 0.00001 0.00001 3.10519 D59 1.01662 0.00000 0.00000 0.00001 0.00001 1.01663 D60 -3.11871 0.00000 0.00000 0.00001 0.00001 -3.11870 D61 1.06108 0.00000 0.00000 0.00001 0.00001 1.06109 D62 -1.02747 0.00000 0.00000 0.00001 0.00001 -1.02746 D63 1.94310 -0.00000 0.00000 0.00001 0.00001 1.94311 D64 -1.22962 0.00000 0.00000 0.00002 0.00002 -1.22959 D65 -2.15645 -0.00000 0.00000 0.00001 0.00001 -2.15644 D66 0.95402 0.00000 0.00000 0.00002 0.00002 0.95405 D67 -0.09505 -0.00000 0.00000 0.00001 0.00001 -0.09504 D68 3.01542 0.00000 0.00000 0.00002 0.00002 3.01545 D69 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D70 -3.14151 -0.00000 0.00000 -0.00001 -0.00001 -3.14152 D71 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14103 0.00000 0.00000 0.00001 0.00001 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D79 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 -0.00000 0.00000 -0.00001 -0.00001 3.13862 D88 0.00296 -0.00000 0.00000 -0.00001 -0.00001 0.00295 D89 -3.03538 -0.00000 0.00000 -0.00004 -0.00004 -3.03542 D90 0.10681 -0.00000 0.00000 -0.00003 -0.00003 0.10678 D91 0.11101 -0.00000 0.00000 -0.00003 -0.00003 0.11098 D92 -3.02998 0.00000 0.00000 -0.00002 -0.00002 -3.03001 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00001 0.00001 -3.13613 D102 0.01243 0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12975 -0.00000 0.00000 -0.00001 -0.00001 -3.12976 D105 3.13725 -0.00000 0.00000 -0.00001 -0.00001 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.085028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737076 2.564733 2 9 0 -3.544772 -1.107355 1.738461 3 9 0 -7.011345 -1.099609 -1.401408 4 8 0 -0.866040 0.263484 -1.274692 5 7 0 -2.120256 2.042326 0.700331 6 7 0 1.542524 -1.025600 0.240069 7 7 0 -1.828647 2.733625 -0.426326 8 7 0 -3.467603 3.764062 0.718037 9 7 0 8.636029 0.981168 -1.648112 10 6 0 -1.556164 -0.220559 -0.145401 11 6 0 -0.890703 -1.571310 0.260465 12 6 0 -1.423951 0.804102 1.004486 13 6 0 -3.034902 -0.459607 -0.480260 14 6 0 -0.808303 -2.532562 -0.929250 15 6 0 0.475832 -1.395619 0.874107 16 6 0 -3.959170 -0.888785 0.467921 17 6 0 -3.520967 -0.258236 -1.770968 18 6 0 2.648812 -0.981808 1.064796 19 6 0 -5.295035 -1.111708 0.193893 20 6 0 -4.854973 -0.468469 -2.098796 21 6 0 -3.099381 2.671292 1.364257 22 6 0 2.405623 -1.334675 2.360991 23 6 0 -5.718576 -0.891569 -1.105068 24 6 0 3.945438 -0.568354 0.497398 25 6 0 -2.664436 3.753298 -0.371662 26 6 0 5.125018 -0.624061 1.248530 27 6 0 4.006333 -0.107673 -0.821914 28 6 0 6.332197 -0.226183 0.702673 29 6 0 5.208917 0.291835 -1.378935 30 6 0 6.379046 0.234992 -0.616896 31 6 0 7.627757 0.647647 -1.187545 32 1 0 -1.534389 -2.011847 1.025331 33 1 0 -0.367348 1.031238 1.152859 34 1 0 -1.840858 0.414378 1.931297 35 1 0 -0.152128 -2.126620 -1.698674 36 1 0 -1.796701 -2.698734 -1.361675 37 1 0 -0.410332 -3.496118 -0.604030 38 1 0 -1.061899 1.216694 -1.354007 39 1 0 -2.822824 0.065051 -2.532458 40 1 0 -5.975418 -1.444151 0.967248 41 1 0 -5.224031 -0.310126 -3.104694 42 1 0 -3.501641 2.306736 2.298568 43 1 0 3.091893 -1.375278 3.193036 44 1 0 -2.689585 4.510777 -1.142082 45 1 0 5.107733 -0.987293 2.269386 46 1 0 3.094598 -0.066073 -1.404042 47 1 0 7.240173 -0.273775 1.292398 48 1 0 5.246046 0.648948 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621151 4.258392 6.295939 0.000000 5 N 5.098851 3.609355 6.181570 2.939056 0.000000 6 N 2.557018 5.304003 8.710258 3.123687 4.799997 7 N 5.965154 4.731227 6.519572 2.783511 1.353620 8 N 7.173635 4.977743 6.380083 4.795117 2.186329 9 N 9.344852 12.814161 15.787045 9.536447 11.060692 10 C 3.868214 2.879219 5.666505 1.409208 2.480748 11 C 2.833561 3.073078 6.359762 2.392443 3.842349 12 C 3.690265 2.947926 6.374277 2.407943 1.452772 13 C 5.022893 2.366911 4.131611 2.420320 2.913767 14 C 3.907563 4.078745 6.383887 2.817896 5.030542 15 C 1.746420 4.122555 7.830926 3.028297 4.311535 16 C 5.224230 1.354168 3.585332 3.732544 3.468001 17 C 6.263106 3.610770 3.609324 2.750840 3.655393 18 C 2.534896 6.231377 9.970690 4.402061 5.658818 19 C 6.523382 2.334337 2.343256 4.864555 4.503735 20 C 7.400924 4.104795 2.352578 4.138417 4.649503 21 C 5.974332 3.823163 6.096889 4.213004 1.339807 22 C 1.715954 5.987188 10.143479 5.145491 5.886043 23 C 7.484978 3.585756 1.342516 4.990994 4.981477 24 C 3.981276 7.611439 11.132779 5.194475 6.606774 25 C 7.101060 5.371551 6.595961 4.028461 2.091107 26 C 4.702330 8.697061 12.431396 6.561033 7.739776 27 C 4.972724 8.035799 11.077408 4.907421 6.668944 28 C 6.075434 9.970147 13.536622 7.480933 8.751576 29 C 6.288948 9.396965 12.299244 6.075917 7.816926 30 C 6.760021 10.287457 13.479584 7.274942 8.788611 31 C 8.189623 11.681907 14.744556 8.502926 10.026613 32 H 2.768344 2.316959 6.059561 3.303624 4.109158 33 H 3.302338 3.874601 7.430173 2.594445 2.073587 34 H 3.426745 2.292636 6.335062 3.354311 2.059988 35 H 4.375184 4.935872 6.942044 2.530223 5.197005 36 H 4.777782 3.898600 5.454474 3.106193 5.180174 37 H 3.805481 4.584557 7.067703 3.846045 5.941343 38 H 5.231089 4.596653 6.384623 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854108 40 H 6.918751 2.572205 2.608138 5.835071 5.204713 41 H 8.358692 5.187642 2.592095 4.761305 5.444783 42 H 5.873651 3.460000 6.132783 4.887684 2.128966 43 H 2.451548 6.799478 11.102267 6.189618 6.712682 44 H 8.037844 6.371207 7.086698 4.624110 3.132391 45 H 4.431610 8.669610 12.663308 7.057683 7.992768 46 H 4.903115 7.418951 10.158655 3.976429 6.005700 47 H 6.773650 10.826304 14.527365 8.519934 9.660874 48 H 7.111389 9.874366 12.421813 6.227043 8.113312 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947711 2.248898 0.000000 9 N 7.609873 10.680511 12.642826 0.000000 10 C 3.224678 2.979995 4.502925 10.372227 0.000000 11 C 2.493755 4.459135 5.942725 10.045718 1.559517 12 C 3.568210 2.435993 3.608314 10.405328 1.545850 13 C 4.668196 3.413897 4.411636 11.817375 1.534908 14 C 3.027313 5.387648 7.030854 10.102399 2.553247 15 C 1.294894 4.904325 6.495948 8.865637 2.559135 16 C 5.508110 4.296587 4.685423 12.907880 2.568488 17 C 5.502006 3.690967 4.730421 12.220629 2.550361 18 C 1.380567 6.006290 7.749455 6.860023 4.441385 19 C 6.838257 5.214125 5.233295 14.207310 3.858552 20 C 6.834373 4.712665 5.270073 13.576145 3.841790 21 C 6.039710 2.196551 1.321868 12.233182 3.608793 22 C 2.310579 6.499942 7.949289 7.762345 4.818611 23 C 7.385860 5.360435 5.483201 14.486432 4.323989 24 C 2.459530 6.715384 8.589044 5.385711 5.549935 25 C 6.396140 1.319570 1.353749 11.705321 4.131707 26 C 3.743326 7.901434 9.662825 4.826437 6.836962 27 C 2.835622 6.502035 8.556956 4.827242 5.604622 28 C 4.877913 8.754112 10.581038 3.505929 7.933820 29 C 4.218915 7.509801 9.577873 3.506100 6.895685 30 C 5.071038 8.581708 10.544803 2.591169 7.962248 31 C 6.470541 9.713616 11.681194 1.157571 9.283547 32 H 3.325163 4.971257 6.098596 10.933565 2.140046 33 H 2.951505 2.743600 4.155596 9.429144 2.160037 34 H 4.047353 3.307180 3.916463 11.085963 2.190176 35 H 2.800503 5.296373 7.178649 9.321620 2.831438 36 H 4.063913 5.512388 6.991771 11.066417 2.771016 37 H 3.260308 6.391626 7.987802 10.147554 3.500365 38 H 3.788401 1.936381 4.070609 9.705245 1.941835 39 H 5.285139 3.541958 4.966301 11.529382 2.717360 40 H 7.564616 6.049096 5.785908 15.040500 4.718577 41 H 7.581927 5.288355 5.856391 13.996083 4.713670 42 H 6.386351 3.225862 2.150125 12.831852 4.018095 43 H 3.353033 7.361697 8.692838 7.728325 5.838063 44 H 7.104404 2.100426 2.150102 11.873657 4.966242 45 H 4.102475 8.320184 9.925645 5.627656 7.129277 46 H 2.456162 5.747397 7.888956 5.644798 4.820542 47 H 5.842588 9.707830 11.458206 3.488538 8.913229 48 H 4.847531 7.635367 9.765433 3.488565 7.219175 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075139 0.000000 15 C 1.508259 2.909459 3.877588 2.488722 0.000000 16 C 3.150296 3.095336 1.391945 3.818646 4.482311 17 C 3.573398 3.637195 1.393821 3.638626 4.925898 18 C 3.677313 4.447529 5.913079 4.281670 2.220235 19 C 4.428747 4.394619 2.447022 4.838496 5.817749 20 C 4.743185 4.798094 2.435651 4.690827 6.173754 21 C 4.908797 2.534343 3.634409 6.131012 5.437109 22 C 3.915862 4.591308 6.199820 4.752886 2.436930 23 C 5.063109 5.076349 2.789100 5.180208 6.522414 24 C 4.944727 5.565170 7.049311 5.337741 3.586704 25 C 5.647758 3.482864 4.230557 6.577854 6.158293 26 C 6.169478 6.707325 8.342665 6.602226 4.727624 27 C 5.224437 5.801298 7.058298 5.391875 4.123073 28 C 7.360381 7.830096 9.444383 7.679146 5.974444 29 C 6.585158 7.066687 8.326634 6.662309 5.506886 30 C 7.541999 7.989965 9.440528 7.708106 6.303167 31 C 8.921024 9.314661 10.743303 9.019287 7.718509 32 H 1.092440 2.818191 2.632070 2.149124 2.107983 33 H 2.800630 1.090878 3.464901 4.150938 2.584239 34 H 2.763591 1.088427 2.829346 4.234779 3.124227 35 H 2.166123 4.184943 3.545963 1.089664 2.747344 36 H 2.173305 4.243528 2.706238 1.091575 3.444015 37 H 2.164022 4.701770 4.015481 1.092057 2.717034 38 H 3.226266 2.421529 2.732428 3.781752 3.762086 39 H 3.769773 3.874664 2.128793 3.657344 4.961792 40 H 5.135176 5.076601 3.422168 5.610741 6.452104 41 H 5.629619 5.706791 3.420860 5.400966 7.035452 42 H 5.100010 2.872168 3.948719 6.410279 5.617545 43 H 4.949695 5.471042 7.202026 5.791725 3.495944 44 H 6.495760 4.466433 5.026129 7.293362 6.997885 45 H 6.352801 6.889990 8.610546 6.900623 4.854692 46 H 4.573724 5.193795 6.211201 4.641296 3.716933 47 H 8.298171 8.735661 10.428520 8.649612 6.869484 48 H 7.048105 7.490948 8.572894 6.996065 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635536 6.828711 0.000000 19 C 1.381781 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770518 4.311555 6.817370 4.527884 4.993289 22 C 6.655308 7.304538 1.365202 8.002884 8.564827 23 C 2.360044 2.382019 8.644630 1.383889 1.382865 24 C 7.911155 7.809537 1.474491 9.261408 9.175916 25 C 4.891848 4.334064 7.260526 5.559513 5.060115 26 C 9.121508 9.165384 2.508653 10.484634 10.527536 27 C 8.106975 7.588387 2.483274 9.410387 8.960097 28 C 10.315347 10.158975 3.777490 11.671997 11.535151 29 C 9.426482 8.755978 3.761400 10.713390 10.118209 30 C 10.455545 9.979249 4.268880 11.779437 11.353153 31 C 11.805002 11.200672 5.702461 13.114963 12.565614 32 H 2.729751 3.852393 4.308330 3.955249 4.813363 33 H 4.129990 4.489635 3.627303 5.458381 5.741181 34 H 2.885646 4.120915 4.780930 4.156784 5.109399 35 H 4.551916 3.852942 4.097881 5.573271 5.002631 36 H 3.361489 3.016065 5.347727 4.144488 3.856223 37 H 4.532275 4.639146 4.297104 5.493852 5.581739 38 H 4.018289 2.897636 4.945037 5.073154 4.216859 39 H 3.347142 1.082491 6.631361 3.863881 2.145306 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163780 8.934062 3.395327 1.083101 42 H 3.711059 4.810465 7.082710 4.396781 5.373088 43 H 7.574987 8.343803 2.209195 8.910942 9.590541 44 H 5.775745 4.881616 7.971027 6.339206 5.513357 45 H 9.244658 9.555650 2.738130 10.608521 10.890624 46 H 7.344164 6.628519 2.670667 8.604225 7.990012 47 H 11.246479 11.188681 4.651205 12.611117 12.563067 48 H 9.763950 8.836356 4.628265 10.997764 10.167148 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064753 8.843783 0.000000 24 C 7.802321 2.535992 9.801302 0.000000 25 C 2.091251 7.685074 5.607178 7.944959 0.000000 26 C 8.860784 3.022855 11.099302 1.399540 9.080853 27 C 7.936823 3.768115 9.760559 1.398756 7.720685 28 C 9.888767 4.404175 12.203761 2.419884 9.895952 29 C 9.067234 4.948842 10.994796 2.420110 8.659447 30 C 9.985044 5.207663 12.159766 2.794542 9.706863 31 C 11.210634 6.617582 13.435050 4.228140 10.781465 32 H 4.949329 4.215001 4.827115 5.691299 6.038666 33 H 3.193504 3.840117 6.118093 4.646337 3.874324 34 H 2.645576 4.612637 5.095263 6.041775 4.138875 35 H 6.409977 4.863141 5.732631 4.903159 6.530398 36 H 6.161563 5.777406 4.325829 6.400534 6.584969 37 H 7.010141 4.625234 5.933983 5.362619 7.595328 38 H 3.695422 5.686334 5.117752 5.629166 3.157133 39 H 4.696101 7.296693 3.367186 7.442486 4.277534 40 H 5.036474 8.496843 2.160048 9.970514 6.306247 41 H 5.777067 9.441135 2.140362 9.854994 5.525613 42 H 1.080579 6.939707 5.169980 8.183479 3.150171 43 H 7.619123 1.079313 9.814889 2.940430 8.493803 44 H 3.135821 8.508935 6.193666 8.515221 1.080719 45 H 9.031125 2.725888 11.340417 2.160181 9.479185 46 H 7.315874 4.032309 8.856797 2.142823 6.987122 47 H 10.751044 5.063623 13.193130 3.402070 10.820707 48 H 9.376440 5.889393 11.147963 3.402579 8.736895 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783533 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398621 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452350 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388543 33 H 5.737182 4.932133 6.831374 6.168584 7.019963 34 H 7.075872 6.484007 8.289672 7.789222 8.607688 35 H 6.228319 4.705066 7.171094 5.889987 7.028775 36 H 7.682944 6.378099 8.743799 7.617249 8.718044 37 H 6.505443 5.570993 7.606685 6.820926 7.747064 38 H 6.959850 5.265362 7.809256 6.338700 7.541534 39 H 8.828303 7.042242 9.714180 8.117321 9.400674 40 H 11.134242 10.228519 12.370562 11.558874 12.568286 41 H 11.231738 9.510609 12.167559 10.591837 11.879297 42 H 9.171226 8.481535 10.279441 9.667350 10.508093 43 H 2.911877 4.308462 4.245220 5.306974 5.283363 44 H 9.651404 8.140510 10.355407 8.957784 10.039832 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867251 1.083726 3.403225 2.155409 48 H 3.867633 2.145867 3.403240 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339445 3.261688 0.000000 34 H 9.971773 2.607923 1.776995 0.000000 35 H 8.275531 3.056800 4.260238 4.741853 0.000000 36 H 10.002449 2.497683 4.720024 4.531786 1.773557 37 H 9.062128 2.474143 4.856486 4.875066 1.772129 38 H 8.709859 4.038313 2.607906 3.470405 3.481986 39 H 10.552860 4.316415 4.532598 4.583819 3.554045 40 H 13.930725 4.477543 6.132898 4.634448 6.440777 41 H 13.029246 5.793653 6.596467 6.109989 5.567832 42 H 11.780028 4.913387 3.572580 2.544426 6.844839 43 H 6.622369 5.148461 4.681879 5.396934 5.917518 44 H 11.016959 6.969704 4.771449 5.190999 7.127659 45 H 4.579730 6.834849 5.941179 7.096612 6.686531 46 H 4.594105 5.578119 4.441498 5.976123 3.856668 47 H 2.673828 8.949031 7.719904 9.129451 8.186920 48 H 2.673286 8.049716 6.655108 8.309822 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816389 0.000000 39 H 3.172092 4.713902 2.411615 0.000000 40 H 4.945658 6.135931 6.050702 4.946158 0.000000 41 H 4.526606 6.290911 4.766490 2.496799 4.293169 42 H 6.431091 7.187098 4.525686 5.368869 4.686272 43 H 6.811409 5.584018 6.681909 8.357016 9.336756 44 H 7.267910 8.342353 3.680388 4.659976 7.120895 45 H 7.986541 6.708186 7.486714 9.330534 11.168729 46 H 5.554953 4.968880 4.350225 6.025479 9.475616 47 H 9.725720 8.515290 8.840212 10.770712 13.271297 48 H 7.866936 7.239296 6.419496 8.091027 11.901738 41 42 43 44 45 41 H 0.000000 42 H 6.245785 0.000000 43 H 10.485731 7.604735 0.000000 44 H 5.789332 4.165970 9.320106 0.000000 45 H 11.665532 9.218068 2.251060 10.132376 0.000000 46 H 8.494196 7.927793 4.779870 7.380579 4.288990 47 H 13.217115 11.093150 4.694034 11.287990 2.451717 48 H 10.537394 10.067858 6.327537 8.914837 4.951207 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745639 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7729661437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000003 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2436 1648. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000958 -0.000003746 -0.000002371 2 9 0.000000492 -0.000002628 -0.000000214 3 9 -0.000000442 0.000001630 0.000000386 4 8 -0.000000396 0.000001533 0.000000772 5 7 0.000000200 -0.000001026 0.000003447 6 7 -0.000000179 -0.000000949 -0.000001805 7 7 -0.000000402 0.000000756 0.000004625 8 7 0.000000239 -0.000001061 0.000006204 9 7 -0.000000422 0.000002413 -0.000000883 10 6 0.000000182 -0.000000188 0.000000184 11 6 0.000000235 -0.000000512 -0.000002047 12 6 0.000000196 -0.000001645 0.000001632 13 6 0.000000011 0.000000542 0.000000526 14 6 -0.000000248 0.000001391 -0.000002952 15 6 0.000000216 -0.000000516 -0.000002149 16 6 0.000000381 -0.000000692 -0.000000349 17 6 -0.000000522 0.000002358 0.000000630 18 6 0.000000556 -0.000001091 -0.000001564 19 6 -0.000000370 -0.000000532 -0.000000251 20 6 -0.000000420 0.000002742 0.000000663 21 6 0.000000281 -0.000001710 0.000004442 22 6 0.000000541 -0.000003125 -0.000002433 23 6 -0.000000126 0.000001283 0.000000817 24 6 -0.000000002 -0.000000577 -0.000001803 25 6 -0.000000285 0.000000357 0.000005881 26 6 0.000000399 -0.000001452 -0.000002130 27 6 -0.000000112 0.000001103 -0.000000996 28 6 0.000000336 -0.000000568 -0.000002451 29 6 -0.000000089 0.000002107 -0.000000754 30 6 -0.000000235 0.000000877 -0.000000995 31 6 -0.000000587 0.000001898 -0.000000888 32 1 0.000000340 -0.000001575 -0.000002268 33 1 0.000000196 -0.000001526 0.000001640 34 1 0.000000526 -0.000002750 0.000001254 35 1 -0.000000394 0.000002278 -0.000002785 36 1 -0.000000343 0.000001757 -0.000003163 37 1 0.000000007 0.000000734 -0.000004631 38 1 -0.000000434 0.000001824 0.000002066 39 1 -0.000000724 0.000003343 0.000000896 40 1 0.000000386 -0.000001562 -0.000000248 41 1 -0.000000767 0.000004067 0.000001106 42 1 0.000000575 -0.000003373 0.000004336 43 1 0.000000877 -0.000004383 -0.000002586 44 1 -0.000000473 0.000001478 0.000007116 45 1 0.000000655 -0.000003104 -0.000002550 46 1 -0.000000433 0.000002051 -0.000000825 47 1 0.000000287 -0.000001661 -0.000002223 48 1 -0.000000669 0.000003428 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007116 RMS 0.000001929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000785 RMS 0.000000119 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= -5.00D-11 DEPred=-3.09D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.83142005D-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: 0.41450 0.58550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79641 0.00000 0.00000 -0.00000 0.00000 1.79642 A8 1.79433 0.00000 -0.00000 0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 -0.00000 0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 0.00000 -0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 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 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.325571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737042 2.564743 2 9 0 -3.544781 -1.107370 1.738454 3 9 0 -7.011335 -1.099645 -1.401437 4 8 0 -0.866042 0.263498 -1.274681 5 7 0 -2.120274 2.042332 0.700339 6 7 0 1.542527 -1.025592 0.240072 7 7 0 -1.828667 2.733632 -0.426318 8 7 0 -3.467609 3.764078 0.718055 9 7 0 8.636042 0.981117 -1.648134 10 6 0 -1.556169 -0.220552 -0.145395 11 6 0 -0.890701 -1.571299 0.260471 12 6 0 -1.423969 0.804109 1.004496 13 6 0 -3.034904 -0.459609 -0.480262 14 6 0 -0.808296 -2.532550 -0.929243 15 6 0 0.475833 -1.395600 0.874113 16 6 0 -3.959173 -0.888799 0.467911 17 6 0 -3.520963 -0.258238 -1.770972 18 6 0 2.648814 -0.981791 1.064800 19 6 0 -5.295035 -1.111733 0.193875 20 6 0 -4.854965 -0.468483 -2.098809 21 6 0 -3.099391 2.671305 1.364272 22 6 0 2.405623 -1.334644 2.360998 23 6 0 -5.718569 -0.891594 -1.105088 24 6 0 3.945441 -0.568349 0.497397 25 6 0 -2.664449 3.753310 -0.371648 26 6 0 5.125026 -0.624076 1.248522 27 6 0 4.006335 -0.107662 -0.821912 28 6 0 6.332206 -0.226210 0.702661 29 6 0 5.208921 0.291834 -1.378938 30 6 0 6.379054 0.234971 -0.616906 31 6 0 7.627767 0.647610 -1.187561 32 1 0 -1.534384 -2.011840 1.025338 33 1 0 -0.367368 1.031248 1.152877 34 1 0 -1.840881 0.414382 1.931302 35 1 0 -0.152129 -2.126602 -1.698671 36 1 0 -1.796695 -2.698733 -1.361664 37 1 0 -0.410315 -3.496102 -0.604026 38 1 0 -1.061908 1.216707 -1.353997 39 1 0 -2.822818 0.065056 -2.532458 40 1 0 -5.975418 -1.444186 0.967225 41 1 0 -5.224017 -0.310140 -3.104708 42 1 0 -3.501647 2.306750 2.298585 43 1 0 3.091893 -1.375239 3.193045 44 1 0 -2.689597 4.510790 -1.142067 45 1 0 5.107741 -0.987316 2.269375 46 1 0 3.094598 -0.066046 -1.404036 47 1 0 7.240185 -0.273820 1.292379 48 1 0 5.246049 0.648953 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739296 4.677175 0.000000 4 O 4.621143 4.258392 6.295939 0.000000 5 N 5.098842 3.609366 6.181582 2.939057 0.000000 6 N 2.557018 5.304012 8.710257 3.123689 4.800012 7 N 5.965143 4.731234 6.519579 2.783510 1.353620 8 N 7.173623 4.977768 6.380129 4.795124 2.186329 9 N 9.344851 12.814180 15.787046 9.536458 11.060734 10 C 3.868209 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359760 2.392442 3.842351 12 C 3.690257 2.947930 6.374280 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913773 14 C 3.907568 4.078737 6.383876 2.817897 5.030544 15 C 1.746420 4.122560 7.830926 3.028292 4.311537 16 C 5.224233 1.354168 3.585332 3.732543 3.468011 17 C 6.263105 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231388 9.970691 4.402060 5.658830 19 C 6.523386 2.334337 2.343256 4.864555 4.503747 20 C 7.400924 4.104795 2.352578 4.138416 4.649511 21 C 5.974322 3.823188 6.096927 4.213010 1.339807 22 C 1.715954 5.987197 10.143482 5.145485 5.886043 23 C 7.484981 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611452 11.132780 5.194478 6.606795 25 C 7.101048 5.371566 6.595988 4.028465 2.091107 26 C 4.702330 8.697078 12.431399 6.561039 7.739806 27 C 4.972724 8.035810 11.077406 4.907425 6.668963 28 C 6.075434 9.970165 13.536624 7.480940 8.751612 29 C 6.288948 9.396979 12.299243 6.075924 7.816952 30 C 6.760021 10.287473 13.479585 7.274950 8.788644 31 C 8.189623 11.681924 14.744556 8.502936 10.026651 32 H 2.768344 2.316959 6.059564 3.303624 4.109160 33 H 3.302321 3.874602 7.430176 2.594447 2.073587 34 H 3.426744 2.292640 6.335063 3.354312 2.059989 35 H 4.375193 4.935864 6.942024 2.530221 5.197005 36 H 4.777784 3.898586 5.454460 3.106202 5.180180 37 H 3.805488 4.584554 7.067696 3.846045 5.941345 38 H 5.231080 4.596655 6.384623 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854110 40 H 6.918756 2.572204 2.608139 5.835071 5.204726 41 H 8.358691 5.187642 2.592095 4.761304 5.444789 42 H 5.873641 3.460032 6.132830 4.887691 2.128966 43 H 2.451548 6.799488 11.102271 6.189611 6.712679 44 H 8.037832 6.371221 7.086725 4.624115 3.132391 45 H 4.431610 8.669627 12.663312 7.057688 7.992800 46 H 4.903115 7.418959 10.158651 3.976430 6.005709 47 H 6.773650 10.826324 14.527369 8.519943 9.660915 48 H 7.111388 9.874378 12.421810 6.227050 8.113335 6 7 8 9 10 6 N 0.000000 7 N 5.093210 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609872 10.680555 12.642867 0.000000 10 C 3.224685 2.979996 4.502935 10.372241 0.000000 11 C 2.493755 4.459135 5.942734 10.045717 1.559517 12 C 3.568227 2.435994 3.608314 10.405363 1.545850 13 C 4.668200 3.413899 4.411659 11.817385 1.534907 14 C 3.027307 5.387649 7.030865 10.102384 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508115 4.296593 4.685453 12.907892 2.568488 17 C 5.502005 3.690968 4.730448 12.220632 2.550360 18 C 1.380567 6.006300 7.749461 6.860023 4.441389 19 C 6.838260 5.214132 5.233334 14.207319 3.858552 20 C 6.834372 4.712668 5.270109 13.576144 3.841790 21 C 6.039724 2.196551 1.321868 12.233221 3.608803 22 C 2.310579 6.499939 7.949282 7.762345 4.818610 23 C 7.385860 5.360441 5.483243 14.486435 4.323990 24 C 2.459530 6.715404 8.589059 5.385711 5.549942 25 C 6.396152 1.319570 1.353749 11.705365 4.131713 26 C 3.743325 7.901464 9.662850 4.826437 6.836973 27 C 2.835623 6.502053 8.556969 4.827242 5.604630 28 C 4.877912 8.754148 10.581069 3.505928 7.933832 29 C 4.218916 7.509827 9.577893 3.506099 6.895695 30 C 5.071038 8.581743 10.544833 2.591169 7.962260 31 C 6.470540 9.713657 11.681230 1.157571 9.283561 32 H 3.325163 4.971258 6.098607 10.933563 2.140047 33 H 2.951526 2.743604 4.155590 9.429186 2.160037 34 H 4.047374 3.307180 3.916463 11.086003 2.190176 35 H 2.800501 5.296370 7.178656 9.321610 2.831435 36 H 4.063910 5.512394 6.991789 11.066406 2.771019 37 H 3.260293 6.391627 7.987814 10.147523 3.500365 38 H 3.788409 1.936380 4.070614 9.705269 1.941835 39 H 5.285138 3.541957 4.966322 11.529383 2.717360 40 H 7.564620 6.049105 5.785949 15.040510 4.718577 41 H 7.581923 5.288358 5.856428 13.996078 4.713669 42 H 6.386366 3.225862 2.150125 12.831889 4.018106 43 H 3.353033 7.361692 8.692826 7.728325 5.838061 44 H 7.104416 2.100426 2.150102 11.873702 4.966248 45 H 4.102473 8.320215 9.925673 5.627656 7.129288 46 H 2.456164 5.747405 7.888960 5.644797 4.820548 47 H 5.842587 9.707871 11.458243 3.488538 8.913242 48 H 4.847532 7.635391 9.765452 3.488565 7.219185 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150295 3.095339 1.391945 3.818637 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447543 5.913082 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838485 5.817751 20 C 4.743184 4.798095 2.435651 4.690819 6.173752 21 C 4.908806 2.534344 3.634430 6.131022 5.437113 22 C 3.915862 4.591311 6.199821 4.752888 2.436931 23 C 5.063108 5.076351 2.789100 5.180197 6.522414 24 C 4.944726 5.565191 7.049316 5.337735 3.586703 25 C 5.647762 3.482866 4.230570 6.577861 6.158293 26 C 6.169477 6.707353 8.342673 6.602215 4.727623 27 C 5.224438 5.801318 7.058303 5.391871 4.123073 28 C 7.360380 7.830129 9.444391 7.679133 5.974443 29 C 6.585159 7.066712 8.326640 6.662302 5.506886 30 C 7.541999 7.989995 9.440536 7.708095 6.303167 31 C 8.921023 9.314694 10.743312 9.019274 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829345 4.234780 3.124236 35 H 2.166123 4.184944 3.545952 1.089664 2.747348 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732427 3.781753 3.762083 39 H 3.769773 3.874664 2.128794 3.657343 4.961789 40 H 5.135173 5.076604 3.422168 5.610729 6.452106 41 H 5.629617 5.706792 3.420859 5.400958 7.035449 42 H 5.100021 2.872167 3.948744 6.410292 5.617550 43 H 4.949695 5.471043 7.202027 5.791727 3.495944 44 H 6.495764 4.466434 5.026141 7.293369 6.997884 45 H 6.352798 6.890019 8.610554 6.900609 4.854691 46 H 4.573727 5.193807 6.211202 4.641298 3.716935 47 H 8.298169 8.735696 10.428530 8.649596 6.869483 48 H 7.048106 7.490971 8.572899 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828710 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770547 4.311578 6.817378 4.527920 4.993319 22 C 6.655313 7.304536 1.365202 8.002890 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809537 1.474491 9.261414 9.175915 25 C 4.891865 4.334079 7.260533 5.559536 5.060136 26 C 9.121519 9.165386 2.508652 10.484643 10.527537 27 C 8.106981 7.588386 2.483274 9.410391 8.960094 28 C 10.315359 10.158978 3.777489 11.672007 11.535151 29 C 9.426490 8.755978 3.761400 10.713395 10.118206 30 C 10.455555 9.979251 4.268880 11.779445 11.353152 31 C 11.805013 11.200675 5.702460 13.114971 12.565613 32 H 2.729753 3.852397 4.308329 3.955252 4.813367 33 H 4.129991 4.489636 3.627318 5.458384 5.741183 34 H 2.885647 4.120914 4.780950 4.156785 5.109398 35 H 4.551904 3.852928 4.097883 5.573255 5.002613 36 H 3.361476 3.016065 5.347726 4.144472 3.856217 37 H 4.532271 4.639144 4.297093 5.493847 5.581735 38 H 4.018289 2.897633 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631359 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711095 4.810492 7.082718 4.396825 5.373124 43 H 7.574993 8.343801 2.209195 8.910949 9.590540 44 H 5.775761 4.881631 7.971032 6.339228 5.513377 45 H 9.244670 9.555653 2.738130 10.608531 10.890626 46 H 7.344167 6.628516 2.670667 8.604226 7.990007 47 H 11.246492 11.188685 4.651205 12.611128 12.563069 48 H 9.763957 8.836355 4.628265 10.997768 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064788 8.843786 0.000000 24 C 7.802338 2.535992 9.801304 0.000000 25 C 2.091251 7.685068 5.607202 7.944975 0.000000 26 C 8.860810 3.022856 11.099306 1.399540 9.080880 27 C 7.936838 3.768114 9.760559 1.398756 7.720700 28 C 9.888799 4.404176 12.203765 2.419884 9.895986 29 C 9.067256 4.948842 10.994796 2.420110 8.659470 30 C 9.985074 5.207663 12.159768 2.794542 9.706895 31 C 11.210669 6.617582 13.435053 4.228139 10.781503 32 H 4.949340 4.215001 4.827118 5.691298 6.038673 33 H 3.193497 3.840115 6.118095 4.646363 3.874323 34 H 2.645576 4.612648 5.095263 6.041802 4.138875 35 H 6.409983 4.863148 5.732613 4.903157 6.530399 36 H 6.161578 5.777407 4.325816 6.400529 6.584982 37 H 7.010152 4.625232 5.933978 5.362601 7.595334 38 H 3.695426 5.686330 5.117751 5.629177 3.157135 39 H 4.696119 7.296689 3.367186 7.442484 4.277546 40 H 5.036511 8.496850 2.160048 9.970521 6.306271 41 H 5.777096 9.441132 2.140363 9.854989 5.525634 42 H 1.080579 6.939703 5.170023 8.183495 3.150172 43 H 7.619115 1.079313 9.814892 2.940430 8.493793 44 H 3.135821 8.508927 6.193690 8.515236 1.080719 45 H 9.031154 2.725890 11.340422 2.160180 9.479214 46 H 7.315880 4.032308 8.856795 2.142823 6.987126 47 H 10.751082 5.063624 13.193135 3.402070 10.820746 48 H 9.376460 5.889392 11.147962 3.402579 8.736915 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737214 4.932158 6.831412 6.168616 7.020000 34 H 7.075905 6.484031 8.289708 7.789250 8.607722 35 H 6.228313 4.705066 7.171087 5.889985 7.028769 36 H 7.682935 6.378098 8.743789 7.617247 8.718036 37 H 6.505418 5.570978 7.606656 6.820906 7.747038 38 H 6.959866 5.265373 7.809275 6.338716 7.541553 39 H 8.828303 7.042239 9.714181 8.117320 9.400674 40 H 11.134252 10.228524 12.370573 11.558879 12.568294 41 H 11.231735 9.510603 12.167556 10.591830 11.879292 42 H 9.171251 8.481549 10.279471 9.667371 10.508121 43 H 2.911880 4.308461 4.245222 5.306973 5.283363 44 H 9.651430 8.140523 10.355440 8.957807 10.039864 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339485 3.261683 0.000000 34 H 9.971810 2.607923 1.776995 0.000000 35 H 8.275522 3.056800 4.260243 4.741855 0.000000 36 H 10.002440 2.497680 4.720027 4.531784 1.773557 37 H 9.062098 2.474145 4.856486 4.875069 1.772128 38 H 8.709881 4.038313 2.607910 3.470405 3.481984 39 H 10.552860 4.316419 4.532600 4.583818 3.554033 40 H 13.930735 4.477543 6.132901 4.634449 6.440761 41 H 13.029241 5.793657 6.596469 6.109988 5.567812 42 H 11.780060 4.913400 3.572570 2.544425 6.844848 43 H 6.622370 5.148461 4.681874 5.396943 5.917525 44 H 11.016998 6.969710 4.771450 5.191000 7.127660 45 H 4.579729 6.834845 5.941211 7.096647 6.686523 46 H 4.594104 5.578121 4.441516 5.976139 3.856674 47 H 2.673828 8.949027 7.719944 9.129491 8.186910 48 H 2.673286 8.049716 6.655137 8.309848 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816388 0.000000 39 H 3.172100 4.713902 2.411612 0.000000 40 H 4.945639 6.135924 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766488 2.496798 4.293169 42 H 6.431108 7.187112 4.525690 5.368890 4.686319 43 H 6.811410 5.584019 6.681903 8.357012 9.336764 44 H 7.267924 8.342359 3.680390 4.659988 7.120918 45 H 7.986528 6.708158 7.486729 9.330534 11.168740 46 H 5.554960 4.968874 4.350230 6.025474 9.475618 47 H 9.725706 8.515257 8.840234 10.770713 13.271310 48 H 7.866936 7.239280 6.419511 8.091024 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245819 0.000000 43 H 10.485728 7.604726 0.000000 44 H 5.789353 4.165970 9.320095 0.000000 45 H 11.665530 9.218096 2.251065 10.132404 0.000000 46 H 8.494188 7.927799 4.779868 7.380581 4.288990 47 H 13.217112 11.093185 4.694037 11.288030 2.451717 48 H 10.537387 10.067876 6.327535 8.914857 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713880363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1646 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000729 -0.000003594 -0.000002481 2 9 0.000000494 -0.000002529 -0.000000519 3 9 -0.000000376 0.000001708 0.000000486 4 8 -0.000000372 0.000001687 0.000000719 5 7 0.000000153 -0.000000903 0.000003441 6 7 0.000000085 -0.000000190 -0.000001639 7 7 -0.000000253 0.000000455 0.000004636 8 7 -0.000000159 -0.000001012 0.000006238 9 7 -0.000000467 0.000002599 -0.000000810 10 6 -0.000000040 0.000000101 0.000000271 11 6 0.000000144 -0.000000407 -0.000001803 12 6 0.000000186 -0.000001325 0.000001637 13 6 -0.000000140 0.000000490 0.000000284 14 6 -0.000000164 0.000001218 -0.000003146 15 6 0.000000311 -0.000001260 -0.000001941 16 6 0.000000194 -0.000000804 -0.000000021 17 6 -0.000000428 0.000002267 0.000000747 18 6 0.000000338 -0.000001391 -0.000002008 19 6 0.000000122 -0.000000430 0.000000057 20 6 -0.000000546 0.000002709 0.000000754 21 6 0.000000483 -0.000002310 0.000004625 22 6 0.000000698 -0.000003236 -0.000002390 23 6 -0.000000265 0.000001329 0.000000380 24 6 0.000000163 -0.000000602 -0.000001712 25 6 -0.000000042 0.000000331 0.000005803 26 6 0.000000283 -0.000001580 -0.000002123 27 6 -0.000000232 0.000001155 -0.000001040 28 6 0.000000184 -0.000000758 -0.000001778 29 6 -0.000000425 0.000002027 -0.000000925 30 6 -0.000000150 0.000001050 -0.000001269 31 6 -0.000000308 0.000001799 -0.000001052 32 1 0.000000340 -0.000001485 -0.000002254 33 1 0.000000243 -0.000001643 0.000001628 34 1 0.000000534 -0.000002750 0.000001156 35 1 -0.000000375 0.000002301 -0.000002768 36 1 -0.000000279 0.000001799 -0.000003122 37 1 -0.000000055 0.000000783 -0.000004582 38 1 -0.000000380 0.000001802 0.000002076 39 1 -0.000000673 0.000003326 0.000000947 40 1 0.000000293 -0.000001528 -0.000000259 41 1 -0.000000819 0.000004076 0.000001082 42 1 0.000000514 -0.000003290 0.000004235 43 1 0.000000911 -0.000004359 -0.000002590 44 1 -0.000000474 0.000001497 0.000007034 45 1 0.000000647 -0.000002965 -0.000002615 46 1 -0.000000344 0.000001949 -0.000000816 47 1 0.000000361 -0.000001526 -0.000002174 48 1 -0.000000645 0.000003418 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007034 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000072 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= 3.09D-11 DEPred=-3.33D-11 R=-9.30D-01 Trust test=-9.30D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.33979875D-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: 0.44750 0.55250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 0.00000 -0.00000 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0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.053613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737069 2.564736 2 9 0 -3.544779 -1.107364 1.738458 3 9 0 -7.011342 -1.099628 -1.401422 4 8 0 -0.866043 0.263487 -1.274688 5 7 0 -2.120261 2.042330 0.700333 6 7 0 1.542524 -1.025597 0.240071 7 7 0 -1.828651 2.733629 -0.426324 8 7 0 -3.467592 3.764080 0.718047 9 7 0 8.636032 0.981150 -1.648122 10 6 0 -1.556168 -0.220558 -0.145398 11 6 0 -0.890703 -1.571307 0.260467 12 6 0 -1.423960 0.804104 1.004490 13 6 0 -3.034905 -0.459610 -0.480260 14 6 0 -0.808301 -2.532557 -0.929247 15 6 0 0.475831 -1.395612 0.874110 16 6 0 -3.959174 -0.888793 0.467917 17 6 0 -3.520966 -0.258240 -1.770970 18 6 0 2.648812 -0.981801 1.064799 19 6 0 -5.295037 -1.111722 0.193884 20 6 0 -4.854970 -0.468479 -2.098802 21 6 0 -3.099377 2.671305 1.364264 22 6 0 2.405623 -1.334667 2.360993 23 6 0 -5.718574 -0.891583 -1.105078 24 6 0 3.945438 -0.568350 0.497399 25 6 0 -2.664431 3.753309 -0.371656 26 6 0 5.125020 -0.624063 1.248527 27 6 0 4.006332 -0.107668 -0.821913 28 6 0 6.332199 -0.226189 0.702669 29 6 0 5.208917 0.291836 -1.378936 30 6 0 6.379047 0.234987 -0.616899 31 6 0 7.627759 0.647635 -1.187552 32 1 0 -1.534387 -2.011846 1.025334 33 1 0 -0.367358 1.031240 1.152868 34 1 0 -1.840871 0.414381 1.931299 35 1 0 -0.152131 -2.126612 -1.698674 36 1 0 -1.796700 -2.698736 -1.361670 37 1 0 -0.410324 -3.496112 -0.604030 38 1 0 -1.061904 1.216697 -1.354003 39 1 0 -2.822822 0.065048 -2.532459 40 1 0 -5.975420 -1.444168 0.967237 41 1 0 -5.224025 -0.310137 -3.104701 42 1 0 -3.501635 2.306752 2.298577 43 1 0 3.091893 -1.375271 3.193038 44 1 0 -2.689576 4.510789 -1.142075 45 1 0 5.107736 -0.987299 2.269382 46 1 0 3.094596 -0.066063 -1.404040 47 1 0 7.240176 -0.273788 1.292391 48 1 0 5.246045 0.648950 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418650 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621150 4.258393 6.295938 0.000000 5 N 5.098854 3.609367 6.181581 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123689 4.800002 7 N 5.965154 4.731237 6.519582 2.783511 1.353620 8 N 7.173636 4.977767 6.380123 4.795123 2.186329 9 N 9.344852 12.814171 15.787045 9.536452 11.060704 10 C 3.868214 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073080 6.359762 2.392442 3.842352 12 C 3.690267 2.947931 6.374280 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913774 14 C 3.907563 4.078743 6.383882 2.817894 5.030544 15 C 1.746420 4.122559 7.830927 3.028295 4.311536 16 C 5.224234 1.354168 3.585332 3.732543 3.468011 17 C 6.263107 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231385 9.970692 4.402062 5.658822 19 C 6.523387 2.334337 2.343256 4.864554 4.503747 20 C 7.400925 4.104795 2.352579 4.138415 4.649511 21 C 5.974334 3.823186 6.096920 4.213008 1.339807 22 C 1.715954 5.987195 10.143482 5.145491 5.886045 23 C 7.484981 3.585755 1.342516 4.990993 4.981487 24 C 3.981276 7.611447 11.132780 5.194477 6.606780 25 C 7.101060 5.371568 6.595988 4.028464 2.091107 26 C 4.702331 8.697070 12.431398 6.561036 7.739785 27 C 4.972724 8.035806 11.077407 4.907423 6.668948 28 C 6.075435 9.970157 13.536623 7.480936 8.751587 29 C 6.288948 9.396973 12.299244 6.075920 7.816933 30 C 6.760021 10.287466 13.479584 7.274946 8.788620 31 C 8.189623 11.681916 14.744556 8.502931 10.026623 32 H 2.768343 2.316961 6.059564 3.303623 4.109163 33 H 3.302335 3.874603 7.430176 2.594448 2.073586 34 H 3.426753 2.292640 6.335063 3.354312 2.059989 35 H 4.375187 4.935870 6.942034 2.530219 5.197005 36 H 4.777781 3.898595 5.454468 3.106196 5.180179 37 H 3.805480 4.584558 7.067701 3.846043 5.941346 38 H 5.231088 4.596656 6.384623 0.976351 2.453994 39 H 6.480289 4.487372 4.492150 2.334598 3.854112 40 H 6.918756 2.572204 2.608139 5.835071 5.204725 41 H 8.358692 5.187642 2.592095 4.761302 5.444790 42 H 5.873654 3.460027 6.132819 4.887689 2.128966 43 H 2.451548 6.799486 11.102270 6.189618 6.712684 44 H 8.037843 6.371224 7.086727 4.624114 3.132391 45 H 4.431611 8.669620 12.663311 7.057686 7.992778 46 H 4.903115 7.418956 10.158654 3.976430 6.005701 47 H 6.773650 10.826315 14.527367 8.519939 9.660887 48 H 7.111388 9.874373 12.421811 6.227047 8.113317 6 7 8 9 10 6 N 0.000000 7 N 5.093200 0.000000 8 N 6.947714 2.248898 0.000000 9 N 7.609872 10.680522 12.642830 0.000000 10 C 3.224681 2.979997 4.502935 10.372233 0.000000 11 C 2.493755 4.459136 5.942734 10.045717 1.559517 12 C 3.568217 2.435994 3.608315 10.405342 1.545851 13 C 4.668198 3.413903 4.411657 11.817379 1.534908 14 C 3.027311 5.387649 7.030864 10.102393 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508113 4.296596 4.685451 12.907886 2.568488 17 C 5.502005 3.690973 4.730446 12.220629 2.550360 18 C 1.380567 6.006291 7.749453 6.860023 4.441387 19 C 6.838260 5.214135 5.233330 14.207314 3.858552 20 C 6.834372 4.712672 5.270106 13.576143 3.841790 21 C 6.039714 2.196551 1.321868 12.233189 3.608802 22 C 2.310579 6.499942 7.949286 7.762346 4.818612 23 C 7.385861 5.360445 5.483239 14.486433 4.323990 24 C 2.459530 6.715388 8.589042 5.385711 5.549938 25 C 6.396141 1.319570 1.353749 11.705327 4.131714 26 C 3.743326 7.901441 9.662825 4.826437 6.836967 27 C 2.835622 6.502037 8.556953 4.827242 5.604625 28 C 4.877913 8.754120 10.581039 3.505928 7.933825 29 C 4.218915 7.509806 9.577871 3.506099 6.895689 30 C 5.071038 8.581716 10.544804 2.591169 7.962253 31 C 6.470540 9.713626 11.681196 1.157571 9.283553 32 H 3.325163 4.971260 6.098609 10.933564 2.140047 33 H 2.951513 2.743602 4.155591 9.429161 2.160037 34 H 4.047363 3.307181 3.916463 11.085980 2.190176 35 H 2.800504 5.296370 7.178655 9.321617 2.831436 36 H 4.063913 5.512393 6.991788 11.066413 2.771018 37 H 3.260302 6.391627 7.987813 10.147539 3.500365 38 H 3.788404 1.936381 4.070612 9.705254 1.941835 39 H 5.285138 3.541963 4.966322 11.529381 2.717359 40 H 7.564619 6.049107 5.785944 15.040505 4.718577 41 H 7.581924 5.288362 5.856424 13.996079 4.713669 42 H 6.386356 3.225862 2.150125 12.831859 4.018103 43 H 3.353033 7.361698 8.692833 7.728326 5.838064 44 H 7.104405 2.100426 2.150102 11.873661 4.966249 45 H 4.102475 8.320192 9.925648 5.627655 7.129282 46 H 2.456162 5.747396 7.888952 5.644797 4.820545 47 H 5.842588 9.707841 11.458209 3.488538 8.913234 48 H 4.847531 7.635371 9.765431 3.488565 7.219179 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488722 0.000000 16 C 3.150297 3.095339 1.391945 3.818642 4.482313 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447535 5.913081 4.281669 2.220235 19 C 4.428748 4.394622 2.447022 4.838492 5.817751 20 C 4.743184 4.798095 2.435651 4.690822 6.173753 21 C 4.908805 2.534344 3.634427 6.131021 5.437112 22 C 3.915862 4.591313 6.199821 4.752886 2.436930 23 C 5.063109 5.076351 2.789100 5.180203 6.522415 24 C 4.944727 5.565178 7.049314 5.337739 3.586703 25 C 5.647763 3.482865 4.230572 6.577860 6.158292 26 C 6.169478 6.707336 8.342669 6.602223 4.727624 27 C 5.224437 5.801306 7.058300 5.391873 4.123072 28 C 7.360381 7.830109 9.444386 7.679142 5.974444 29 C 6.585158 7.066696 8.326637 6.662306 5.506886 30 C 7.541999 7.989977 9.440531 7.708102 6.303167 31 C 8.921023 9.314674 10.743307 9.019282 7.718508 32 H 1.092440 2.818192 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763594 1.088427 2.829345 4.234781 3.124233 35 H 2.166123 4.184943 3.545957 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421529 2.732428 3.781751 3.762084 39 H 3.769771 3.874664 2.128794 3.657341 4.961789 40 H 5.135176 5.076604 3.422168 5.610737 6.452107 41 H 5.629617 5.706792 3.420859 5.400961 7.035450 42 H 5.100020 2.872167 3.948739 6.410290 5.617548 43 H 4.949695 5.471047 7.202028 5.791724 3.495944 44 H 6.495765 4.466434 5.026144 7.293368 6.997884 45 H 6.352801 6.890002 8.610551 6.900619 4.854693 46 H 4.573724 5.193800 6.211202 4.641296 3.716933 47 H 8.298170 8.735674 10.428524 8.649607 6.869484 48 H 7.048105 7.490957 8.572896 6.996062 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828710 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770543 4.311574 6.817370 4.527914 4.993314 22 C 6.655312 7.304538 1.365202 8.002889 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809536 1.474491 9.261412 9.175915 25 C 4.891867 4.334082 7.260524 5.559537 5.060138 26 C 9.121514 9.165384 2.508653 10.484640 10.527536 27 C 8.106979 7.588386 2.483274 9.410390 8.960096 28 C 10.315353 10.158975 3.777490 11.672003 11.535150 29 C 9.426486 8.755977 3.761400 10.713393 10.118207 30 C 10.455550 9.979250 4.268880 11.779441 11.353152 31 C 11.805007 11.200672 5.702461 13.114967 12.565612 32 H 2.729753 3.852395 4.308330 3.955252 4.813365 33 H 4.129991 4.489636 3.627309 5.458384 5.741183 34 H 2.885647 4.120914 4.780941 4.156785 5.109398 35 H 4.551911 3.852933 4.097884 5.573264 5.002620 36 H 3.361484 3.016064 5.347727 4.144482 3.856220 37 H 4.532275 4.639144 4.297099 5.493851 5.581737 38 H 4.018290 2.897635 4.945039 5.073155 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711088 4.810486 7.082710 4.396816 5.373115 43 H 7.574992 8.343803 2.209195 8.910948 9.590542 44 H 5.775763 4.881635 7.971024 6.339230 5.513381 45 H 9.244665 9.555651 2.738131 10.608527 10.890625 46 H 7.344166 6.628517 2.670667 8.604226 7.990009 47 H 11.246486 11.188682 4.651205 12.611123 12.563068 48 H 9.763953 8.836355 4.628265 10.997766 10.167145 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064782 8.843786 0.000000 24 C 7.802323 2.535992 9.801303 0.000000 25 C 2.091251 7.685071 5.607203 7.944958 0.000000 26 C 8.860787 3.022856 11.099304 1.399540 9.080855 27 C 7.936823 3.768114 9.760559 1.398756 7.720684 28 C 9.888772 4.404176 12.203763 2.419884 9.895955 29 C 9.067236 4.948842 10.994796 2.420110 8.659446 30 C 9.985048 5.207664 12.159767 2.794542 9.706865 31 C 11.210640 6.617582 13.435051 4.228139 10.781468 32 H 4.949341 4.215001 4.827118 5.691299 6.038675 33 H 3.193498 3.840118 6.118095 4.646346 3.874323 34 H 2.645576 4.612647 5.095263 6.041787 4.138876 35 H 6.409982 4.863144 5.732622 4.903161 6.530399 36 H 6.161577 5.777406 4.325823 6.400533 6.584981 37 H 7.010151 4.625231 5.933982 5.362611 7.595334 38 H 3.695424 5.686334 5.117752 5.629170 3.157134 39 H 4.696116 7.296692 3.367186 7.442484 4.277549 40 H 5.036505 8.496848 2.160048 9.970518 6.306271 41 H 5.777091 9.441133 2.140363 9.854991 5.525636 42 H 1.080579 6.939707 5.170013 8.183480 3.150171 43 H 7.619122 1.079313 9.814892 2.940431 8.493800 44 H 3.135821 8.508930 6.193692 8.515218 1.080719 45 H 9.031131 2.725889 11.340420 2.160181 9.479189 46 H 7.315873 4.032309 8.856796 2.142823 6.987118 47 H 10.751051 5.063624 13.193133 3.402070 10.820712 48 H 9.376442 5.889393 11.147962 3.402579 8.736893 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737194 4.932143 6.831389 6.168597 7.019977 34 H 7.075887 6.484018 8.289688 7.789234 8.607703 35 H 6.228320 4.705067 7.171093 5.889987 7.028774 36 H 7.682942 6.378099 8.743796 7.617249 8.718042 37 H 6.505433 5.570985 7.606673 6.820916 7.747053 38 H 6.959856 5.265366 7.809262 6.338705 7.541541 39 H 8.828302 7.042240 9.714179 8.117320 9.400673 40 H 11.134247 10.228522 12.370568 11.558877 12.568290 41 H 11.231735 9.510605 12.167556 10.591832 11.879293 42 H 9.171230 8.481536 10.279446 9.667352 10.508097 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651404 8.140506 10.355408 8.957782 10.039832 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339461 3.261686 0.000000 34 H 9.971789 2.607926 1.776995 0.000000 35 H 8.275528 3.056800 4.260240 4.741855 0.000000 36 H 10.002446 2.497681 4.720025 4.531786 1.773557 37 H 9.062114 2.474144 4.856485 4.875070 1.772128 38 H 8.709867 4.038313 2.607909 3.470404 3.481983 39 H 10.552859 4.316415 4.532600 4.583818 3.554035 40 H 13.930730 4.477545 6.132900 4.634449 6.440770 41 H 13.029242 5.793654 6.596469 6.109988 5.567819 42 H 11.780033 4.913401 3.572573 2.544426 6.844846 43 H 6.622370 5.148460 4.681881 5.396944 5.917521 44 H 11.016961 6.969712 4.771448 5.191000 7.127659 45 H 4.579729 6.834848 5.941191 7.096629 6.686531 46 H 4.594104 5.578119 4.441506 5.976131 3.856670 47 H 2.673828 8.949030 7.719919 9.129469 8.186918 48 H 2.673286 8.049715 6.655120 8.309833 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983792 4.816387 0.000000 39 H 3.172094 4.713899 2.411615 0.000000 40 H 4.945650 6.135931 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293169 42 H 6.431106 7.187111 4.525687 5.368885 4.686308 43 H 6.811407 5.584015 6.681910 8.357015 9.336762 44 H 7.267923 8.342358 3.680390 4.659993 7.120919 45 H 7.986538 6.708176 7.486720 9.330534 11.168736 46 H 5.554956 4.968875 4.350227 6.025476 9.475617 47 H 9.725715 8.515277 8.840220 10.770711 13.271304 48 H 7.866937 7.239287 6.419501 8.091025 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245811 0.000000 43 H 10.485730 7.604734 0.000000 44 H 5.789357 4.165970 9.320102 0.000000 45 H 11.665531 9.218074 2.251063 10.132378 0.000000 46 H 8.494191 7.927792 4.779870 7.380572 4.288990 47 H 13.217112 11.093156 4.694036 11.287993 2.451717 48 H 10.537389 10.067860 6.327537 8.914834 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716617267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2421 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000688 -0.000003423 -0.000002414 2 9 0.000000542 -0.000002510 -0.000000538 3 9 -0.000000345 0.000001662 0.000000455 4 8 -0.000000250 0.000001809 0.000000690 5 7 0.000000086 -0.000001114 0.000003447 6 7 0.000000033 -0.000000205 -0.000001650 7 7 -0.000000147 0.000000521 0.000004332 8 7 0.000000072 -0.000001247 0.000006195 9 7 -0.000000482 0.000002474 -0.000000837 10 6 -0.000000085 0.000000149 0.000000214 11 6 0.000000140 -0.000000442 -0.000001781 12 6 0.000000243 -0.000001529 0.000001606 13 6 -0.000000171 0.000000522 0.000000418 14 6 -0.000000175 0.000001231 -0.000003149 15 6 0.000000360 -0.000001372 -0.000001976 16 6 0.000000202 -0.000000794 -0.000000003 17 6 -0.000000509 0.000002324 0.000000661 18 6 0.000000422 -0.000001571 -0.000001959 19 6 0.000000108 -0.000000474 -0.000000041 20 6 -0.000000559 0.000002708 0.000000775 21 6 0.000000223 -0.000001933 0.000004743 22 6 0.000000642 -0.000003124 -0.000002406 23 6 -0.000000217 0.000001288 0.000000443 24 6 0.000000158 -0.000000604 -0.000001669 25 6 -0.000000192 0.000000411 0.000006005 26 6 0.000000315 -0.000001604 -0.000002107 27 6 -0.000000230 0.000001299 -0.000001102 28 6 0.000000171 -0.000000880 -0.000001808 29 6 -0.000000450 0.000002042 -0.000000913 30 6 -0.000000124 0.000001021 -0.000001302 31 6 -0.000000284 0.000001900 -0.000001037 32 1 0.000000323 -0.000001491 -0.000002210 33 1 0.000000295 -0.000001647 0.000001628 34 1 0.000000467 -0.000002743 0.000001206 35 1 -0.000000385 0.000002301 -0.000002774 36 1 -0.000000274 0.000001785 -0.000003109 37 1 -0.000000047 0.000000801 -0.000004583 38 1 -0.000000391 0.000001808 0.000002037 39 1 -0.000000686 0.000003394 0.000000966 40 1 0.000000322 -0.000001569 -0.000000260 41 1 -0.000000809 0.000004083 0.000001086 42 1 0.000000554 -0.000003302 0.000004225 43 1 0.000000900 -0.000004300 -0.000002583 44 1 -0.000000453 0.000001443 0.000007054 45 1 0.000000648 -0.000002993 -0.000002610 46 1 -0.000000357 0.000002036 -0.000000793 47 1 0.000000374 -0.000001608 -0.000002174 48 1 -0.000000666 0.000003466 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007054 RMS 0.000001922 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 0.000000057 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= -1.82D-12 DEPred=-2.05D-11 R= 8.86D-02 Trust test= 8.86D-02 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.39867339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60567 0.39433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 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0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D79 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D80 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 -0.00000 -0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 0.00000 0.00000 -0.00000 -0.00000 3.13863 D88 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00295 D89 -3.03541 0.00000 0.00001 0.00000 0.00001 -3.03540 D90 0.10678 0.00000 0.00001 0.00000 0.00001 0.10679 D91 0.11099 0.00000 0.00001 0.00000 0.00001 0.11100 D92 -3.03001 0.00000 0.00001 0.00000 0.00001 -3.02999 D93 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D94 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D96 -3.14015 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 0.00000 3.13758 D120 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 -0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.262247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737052 2.564740 2 9 0 -3.544777 -1.107363 1.738457 3 9 0 -7.011338 -1.099629 -1.401425 4 8 0 -0.866040 0.263495 -1.274684 5 7 0 -2.120270 2.042330 0.700337 6 7 0 1.542527 -1.025595 0.240071 7 7 0 -1.828661 2.733631 -0.426318 8 7 0 -3.467618 3.764066 0.718045 9 7 0 8.636040 0.981133 -1.648126 10 6 0 -1.556166 -0.220553 -0.145396 11 6 0 -0.890701 -1.571302 0.260469 12 6 0 -1.423963 0.804108 1.004493 13 6 0 -3.034902 -0.459607 -0.480261 14 6 0 -0.808297 -2.532552 -0.929246 15 6 0 0.475834 -1.395605 0.874111 16 6 0 -3.959171 -0.888792 0.467915 17 6 0 -3.520963 -0.258237 -1.770971 18 6 0 2.648815 -0.981797 1.064799 19 6 0 -5.295034 -1.111722 0.193882 20 6 0 -4.854967 -0.468477 -2.098803 21 6 0 -3.099395 2.671295 1.364264 22 6 0 2.405624 -1.334654 2.360996 23 6 0 -5.718571 -0.891582 -1.105080 24 6 0 3.945442 -0.568352 0.497397 25 6 0 -2.664452 3.753303 -0.371654 26 6 0 5.125025 -0.624073 1.248524 27 6 0 4.006336 -0.107667 -0.821913 28 6 0 6.332205 -0.226203 0.702665 29 6 0 5.208922 0.291833 -1.378937 30 6 0 6.379053 0.234976 -0.616902 31 6 0 7.627766 0.647621 -1.187555 32 1 0 -1.534384 -2.011841 1.025335 33 1 0 -0.367361 1.031248 1.152871 34 1 0 -1.840872 0.414382 1.931301 35 1 0 -0.152128 -2.126606 -1.698673 36 1 0 -1.796696 -2.698732 -1.361668 37 1 0 -0.410319 -3.496106 -0.604028 38 1 0 -1.061904 1.216704 -1.353999 39 1 0 -2.822819 0.065054 -2.532459 40 1 0 -5.975417 -1.444170 0.967235 41 1 0 -5.224022 -0.310134 -3.104702 42 1 0 -3.501654 2.306738 2.298575 43 1 0 3.091894 -1.375251 3.193042 44 1 0 -2.689601 4.510783 -1.142073 45 1 0 5.107740 -0.987311 2.269378 46 1 0 3.094600 -0.066056 -1.404039 47 1 0 7.240183 -0.273808 1.292385 48 1 0 5.246050 0.648950 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621145 4.258392 6.295940 0.000000 5 N 5.098846 3.609359 6.181574 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123689 4.800010 7 N 5.965147 4.731230 6.519575 2.783512 1.353620 8 N 7.173629 4.977751 6.380096 4.795120 2.186329 9 N 9.344851 12.814174 15.787047 9.536455 11.060724 10 C 3.868210 2.879219 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392443 3.842351 12 C 3.690260 2.947927 6.374278 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913770 14 C 3.907567 4.078740 6.383881 2.817897 5.030543 15 C 1.746420 4.122558 7.830926 3.028294 4.311537 16 C 5.224232 1.354168 3.585332 3.732543 3.468004 17 C 6.263105 3.610770 3.609324 2.750840 3.655395 18 C 2.534896 6.231385 9.970692 4.402061 5.658829 19 C 6.523385 2.334337 2.343256 4.864555 4.503739 20 C 7.400924 4.104795 2.352578 4.138417 4.649506 21 C 5.974326 3.823171 6.096901 4.213007 1.339807 22 C 1.715954 5.987193 10.143481 5.145487 5.886045 23 C 7.484980 3.585755 1.342516 4.990995 4.981480 24 C 3.981276 7.611448 11.132781 5.194478 6.606792 25 C 7.101053 5.371556 6.595969 4.028463 2.091107 26 C 4.702330 8.697072 12.431399 6.561038 7.739800 27 C 4.972724 8.035807 11.077408 4.907424 6.668961 28 C 6.075434 9.970159 13.536624 7.480939 8.751604 29 C 6.288948 9.396975 12.299245 6.075923 7.816948 30 C 6.760021 10.287468 13.479586 7.274948 8.788637 31 C 8.189623 11.681919 14.744558 8.502934 10.026642 32 H 2.768344 2.316960 6.059564 3.303624 4.109159 33 H 3.302329 3.874601 7.430174 2.594446 2.073587 34 H 3.426744 2.292638 6.335062 3.354312 2.059989 35 H 4.375191 4.935867 6.942031 2.530221 5.197005 36 H 4.777783 3.898591 5.454466 3.106200 5.180177 37 H 3.805486 4.584556 7.067701 3.846045 5.941344 38 H 5.231082 4.596654 6.384623 0.976351 2.453996 39 H 6.480287 4.487371 4.492150 2.334601 3.854110 40 H 6.918754 2.572204 2.608139 5.835071 5.204717 41 H 8.358691 5.187642 2.592095 4.761304 5.444785 42 H 5.873646 3.460010 6.132798 4.887687 2.128966 43 H 2.451548 6.799484 11.102269 6.189613 6.712681 44 H 8.037837 6.371212 7.086706 4.624113 3.132391 45 H 4.431610 8.669621 12.663311 7.057687 7.992793 46 H 4.903115 7.418957 10.158654 3.976431 6.005710 47 H 6.773649 10.826317 14.527369 8.519941 9.660905 48 H 7.111388 9.874375 12.421812 6.227049 8.113331 6 7 8 9 10 6 N 0.000000 7 N 5.093208 0.000000 8 N 6.947724 2.248898 0.000000 9 N 7.609872 10.680545 12.642864 0.000000 10 C 3.224683 2.979996 4.502929 10.372237 0.000000 11 C 2.493755 4.459136 5.942729 10.045717 1.559517 12 C 3.568223 2.435993 3.608314 10.405353 1.545851 13 C 4.668199 3.413898 4.411643 11.817382 1.534907 14 C 3.027309 5.387650 7.030857 10.102389 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559134 16 C 5.508114 4.296589 4.685432 12.907889 2.568487 17 C 5.502006 3.690969 4.730429 12.220632 2.550361 18 C 1.380567 6.006299 7.749465 6.860023 4.441388 19 C 6.838260 5.214128 5.233307 14.207317 3.858552 20 C 6.834373 4.712667 5.270084 13.576146 3.841790 21 C 6.039723 2.196551 1.321868 12.233216 3.608797 22 C 2.310579 6.499941 7.949289 7.762345 4.818610 23 C 7.385861 5.360437 5.483214 14.486435 4.323989 24 C 2.459530 6.715401 8.589062 5.385711 5.549941 25 C 6.396151 1.319570 1.353749 11.705358 4.131710 26 C 3.743325 7.901457 9.662851 4.826437 6.836970 27 C 2.835623 6.502051 8.556973 4.827242 5.604628 28 C 4.877912 8.754140 10.581069 3.505928 7.933829 29 C 4.218916 7.509823 9.577896 3.506099 6.895693 30 C 5.071038 8.581735 10.544833 2.591169 7.962257 31 C 6.470541 9.713647 11.681228 1.157571 9.283557 32 H 3.325163 4.971258 6.098600 10.933564 2.140047 33 H 2.951522 2.743601 4.155594 9.429174 2.160037 34 H 4.047367 3.307180 3.916463 11.085990 2.190177 35 H 2.800502 5.296372 7.178650 9.321614 2.831436 36 H 4.063911 5.512393 6.991777 11.066411 2.771018 37 H 3.260297 6.391628 7.987806 10.147532 3.500365 38 H 3.788407 1.936382 4.070612 9.705262 1.941836 39 H 5.285139 3.541960 4.966309 11.529384 2.717360 40 H 7.564619 6.049099 5.785920 15.040508 4.718576 41 H 7.581925 5.288357 5.856403 13.996081 4.713669 42 H 6.386364 3.225862 2.150125 12.831886 4.018099 43 H 3.353033 7.361695 8.692836 7.728325 5.838062 44 H 7.104416 2.100426 2.150102 11.873696 4.966245 45 H 4.102474 8.320208 9.925673 5.627656 7.129285 46 H 2.456164 5.747407 7.888965 5.644797 4.820547 47 H 5.842587 9.707861 11.458242 3.488538 8.913238 48 H 4.847532 7.635388 9.765455 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095336 1.391945 3.818640 4.482313 17 C 3.573397 3.637195 1.393821 3.638622 4.925896 18 C 3.677313 4.447540 5.913081 4.281668 2.220235 19 C 4.428747 4.394620 2.447022 4.838490 5.817750 20 C 4.743184 4.798094 2.435651 4.690822 6.173753 21 C 4.908800 2.534343 3.634416 6.131015 5.437112 22 C 3.915862 4.591311 6.199820 4.752888 2.436930 23 C 5.063109 5.076349 2.789100 5.180201 6.522414 24 C 4.944726 5.565186 7.049315 5.337737 3.586703 25 C 5.647760 3.482865 4.230561 6.577857 6.158294 26 C 6.169477 6.707346 8.342671 6.602218 4.727623 27 C 5.224438 5.801314 7.058302 5.391872 4.123073 28 C 7.360380 7.830120 9.444389 7.679137 5.974443 29 C 6.585159 7.066706 8.326639 6.662305 5.506886 30 C 7.541999 7.989987 9.440534 7.708099 6.303167 31 C 8.921024 9.314685 10.743310 9.019279 7.718508 32 H 1.092440 2.818190 2.632072 2.149123 2.107983 33 H 2.800630 1.090878 3.464901 4.150940 2.584241 34 H 2.763593 1.088427 2.829346 4.234780 3.124232 35 H 2.166123 4.184944 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781753 3.762084 39 H 3.769773 3.874665 2.128794 3.657342 4.961790 40 H 5.135175 5.076601 3.422168 5.610734 6.452106 41 H 5.629617 5.706791 3.420859 5.400961 7.035450 42 H 5.100014 2.872167 3.948727 6.410283 5.617549 43 H 4.949695 5.471043 7.202027 5.791726 3.495944 44 H 6.495762 4.466434 5.026133 7.293365 6.997886 45 H 6.352799 6.890011 8.610552 6.900613 4.854691 46 H 4.573726 5.193806 6.211203 4.641297 3.716935 47 H 8.298169 8.735686 10.428527 8.649602 6.869483 48 H 7.048106 7.490965 8.572898 6.996062 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770527 4.311562 6.817381 4.527895 4.993299 22 C 6.655311 7.304537 1.365202 8.002888 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911161 7.809537 1.474491 9.261413 9.175916 25 C 4.891853 4.334069 7.260535 5.559520 5.060121 26 C 9.121515 9.165386 2.508652 10.484641 10.527537 27 C 8.106980 7.588387 2.483274 9.410391 8.960097 28 C 10.315355 10.158977 3.777489 11.672004 11.535152 29 C 9.426488 8.755979 3.761400 10.713394 10.118208 30 C 10.455552 9.979252 4.268880 11.779443 11.353153 31 C 11.805010 11.200675 5.702461 13.114969 12.565614 32 H 2.729752 3.852396 4.308329 3.955252 4.813365 33 H 4.129990 4.489635 3.627316 5.458382 5.741181 34 H 2.885646 4.120915 4.780944 4.156784 5.109399 35 H 4.551908 3.852932 4.097883 5.573261 5.002618 36 H 3.361481 3.016064 5.347726 4.144479 3.856220 37 H 4.532273 4.639144 4.297096 5.493850 5.581737 38 H 4.018289 2.897635 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711071 4.810474 7.082721 4.396795 5.373100 43 H 7.574990 8.343802 2.209195 8.910946 9.590540 44 H 5.775750 4.881621 7.971035 6.339213 5.513363 45 H 9.244666 9.555652 2.738130 10.608528 10.890626 46 H 7.344167 6.628518 2.670667 8.604227 7.990010 47 H 11.246488 11.188685 4.651205 12.611125 12.563069 48 H 9.763955 8.836357 4.628265 10.997768 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064764 8.843785 0.000000 24 C 7.802339 2.535992 9.801304 0.000000 25 C 2.091251 7.685073 5.607185 7.944976 0.000000 26 C 8.860809 3.022856 11.099305 1.399540 9.080878 27 C 7.936839 3.768114 9.760560 1.398756 7.720702 28 C 9.888796 4.404175 12.203764 2.419884 9.895982 29 C 9.067256 4.948842 10.994797 2.420110 8.659469 30 C 9.985072 5.207663 12.159768 2.794542 9.706892 31 C 11.210666 6.617582 13.435053 4.228140 10.781498 32 H 4.949333 4.215001 4.827118 5.691298 6.038669 33 H 3.193501 3.840118 6.118093 4.646357 3.874324 34 H 2.645576 4.612644 5.095263 6.041793 4.138875 35 H 6.409978 4.863147 5.732619 4.903159 6.530397 36 H 6.161568 5.777407 4.325821 6.400531 6.584975 37 H 7.010145 4.625233 5.933981 5.362605 7.595331 38 H 3.695424 5.686332 5.117751 5.629175 3.157134 39 H 4.696108 7.296691 3.367186 7.442486 4.277539 40 H 5.036485 8.496847 2.160049 9.970519 6.306254 41 H 5.777077 9.441133 2.140363 9.854992 5.525620 42 H 1.080579 6.939709 5.169994 8.183497 3.150172 43 H 7.619122 1.079313 9.814891 2.940430 8.493800 44 H 3.135821 8.508933 6.193673 8.515238 1.080719 45 H 9.031152 2.725889 11.340421 2.160181 9.479211 46 H 7.315884 4.032308 8.856797 2.142823 6.987131 47 H 10.751078 5.063623 13.193134 3.402070 10.820741 48 H 9.376460 5.889393 11.147964 3.402579 8.736916 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737207 4.932153 6.831402 6.168608 7.019990 34 H 7.075895 6.484024 8.289697 7.789242 8.607711 35 H 6.228316 4.705067 7.171090 5.889986 7.028772 36 H 7.682938 6.378099 8.743792 7.617248 8.718039 37 H 6.505425 5.570982 7.606664 6.820911 7.747046 38 H 6.959862 5.265372 7.809270 6.338712 7.541548 39 H 8.828304 7.042242 9.714182 8.117322 9.400675 40 H 11.134248 10.228523 12.370570 11.558878 12.568292 41 H 11.231736 9.510606 12.167558 10.591834 11.879295 42 H 9.171251 8.481551 10.279470 9.667371 10.508120 43 H 2.911879 4.308461 4.245221 5.306974 5.283363 44 H 9.651429 8.140526 10.355437 8.957808 10.039862 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339474 3.261686 0.000000 34 H 9.971798 2.607924 1.776995 0.000000 35 H 8.275526 3.056800 4.260243 4.741855 0.000000 36 H 10.002444 2.497681 4.720027 4.531785 1.773557 37 H 9.062107 2.474144 4.856488 4.875068 1.772128 38 H 8.709875 4.038314 2.607907 3.470405 3.481985 39 H 10.552861 4.316417 4.532599 4.583820 3.554035 40 H 13.930732 4.477544 6.132898 4.634448 6.440767 41 H 13.029244 5.793655 6.596467 6.109989 5.567818 42 H 11.780058 4.913391 3.572577 2.544425 6.844841 43 H 6.622369 5.148461 4.681878 5.396939 5.917524 44 H 11.016994 6.969707 4.771450 5.191000 7.127658 45 H 4.579729 6.834846 5.941204 7.096636 6.686527 46 H 4.594104 5.578121 4.441513 5.976135 3.856672 47 H 2.673828 8.949028 7.719933 9.129478 8.186914 48 H 2.673286 8.049716 6.655129 8.309840 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816389 0.000000 39 H 3.172096 4.713901 2.411615 0.000000 40 H 4.945647 6.135929 6.050701 4.946158 0.000000 41 H 4.526603 6.290908 4.766489 2.496798 4.293170 42 H 6.431095 7.187103 4.525688 5.368877 4.686286 43 H 6.811409 5.584018 6.681905 8.357013 9.336761 44 H 7.267917 8.342355 3.680390 4.659982 7.120901 45 H 7.986532 6.708166 7.486725 9.330535 11.168736 46 H 5.554958 4.968875 4.350230 6.025477 9.475618 47 H 9.725710 8.515267 8.840228 10.770714 13.271306 48 H 7.866937 7.239284 6.419508 8.091027 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245796 0.000000 43 H 10.485729 7.604735 0.000000 44 H 5.789339 4.165970 9.320103 0.000000 45 H 11.665531 9.218095 2.251064 10.132402 0.000000 46 H 8.494192 7.927803 4.779869 7.380587 4.288990 47 H 13.217114 11.093183 4.694036 11.288025 2.451717 48 H 10.537391 10.067878 6.327536 8.914859 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745638 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720790052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3404 449. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3514 815. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 -0.000003597 -0.000002458 2 9 0.000000456 -0.000002561 -0.000000428 3 9 -0.000000329 0.000001669 0.000000473 4 8 -0.000000404 0.000001625 0.000000747 5 7 0.000000184 -0.000000986 0.000003414 6 7 0.000000082 -0.000000408 -0.000001706 7 7 -0.000000397 0.000000405 0.000004456 8 7 0.000000090 -0.000000932 0.000006340 9 7 -0.000000455 0.000002516 -0.000000847 10 6 0.000000020 0.000000110 0.000000222 11 6 0.000000130 -0.000000424 -0.000001812 12 6 0.000000200 -0.000001387 0.000001617 13 6 -0.000000122 0.000000528 0.000000268 14 6 -0.000000162 0.000001228 -0.000003145 15 6 0.000000268 -0.000001113 -0.000001976 16 6 0.000000187 -0.000000784 -0.000000092 17 6 -0.000000452 0.000002289 0.000000733 18 6 0.000000311 -0.000001270 -0.000001896 19 6 0.000000068 -0.000000470 -0.000000000 20 6 -0.000000507 0.000002710 0.000000765 21 6 0.000000341 -0.000002143 0.000004580 22 6 0.000000693 -0.000003264 -0.000002380 23 6 -0.000000283 0.000001314 0.000000444 24 6 0.000000133 -0.000000575 -0.000001711 25 6 -0.000000101 0.000000361 0.000005911 26 6 0.000000351 -0.000001564 -0.000002105 27 6 -0.000000199 0.000001191 -0.000001096 28 6 0.000000212 -0.000000755 -0.000001903 29 6 -0.000000355 0.000002032 -0.000000862 30 6 -0.000000162 0.000001030 -0.000001250 31 6 -0.000000377 0.000001842 -0.000000991 32 1 0.000000363 -0.000001488 -0.000002259 33 1 0.000000260 -0.000001624 0.000001645 34 1 0.000000529 -0.000002751 0.000001168 35 1 -0.000000382 0.000002306 -0.000002770 36 1 -0.000000280 0.000001790 -0.000003118 37 1 -0.000000043 0.000000781 -0.000004586 38 1 -0.000000415 0.000001791 0.000002098 39 1 -0.000000667 0.000003360 0.000000956 40 1 0.000000304 -0.000001552 -0.000000273 41 1 -0.000000817 0.000004070 0.000001087 42 1 0.000000546 -0.000003290 0.000004257 43 1 0.000000901 -0.000004352 -0.000002603 44 1 -0.000000452 0.000001485 0.000007062 45 1 0.000000644 -0.000002992 -0.000002600 46 1 -0.000000372 0.000001988 -0.000000801 47 1 0.000000350 -0.000001568 -0.000002194 48 1 -0.000000653 0.000003432 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007062 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000058 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= -3.18D-12 DEPred=-9.26D-12 R= 3.44D-01 Trust test= 3.44D-01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.98737548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11238 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 -0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 -0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.736954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737094 2.564728 2 9 0 -3.544777 -1.107367 1.738460 3 9 0 -7.011350 -1.099624 -1.401408 4 8 0 -0.866048 0.263475 -1.274698 5 7 0 -2.120246 2.042329 0.700325 6 7 0 1.542519 -1.025600 0.240069 7 7 0 -1.828639 2.733620 -0.426337 8 7 0 -3.467550 3.764100 0.718051 9 7 0 8.636021 0.981183 -1.648108 10 6 0 -1.556169 -0.220565 -0.145404 11 6 0 -0.890708 -1.571316 0.260462 12 6 0 -1.423954 0.804098 1.004482 13 6 0 -3.034908 -0.459614 -0.480260 14 6 0 -0.808306 -2.532566 -0.929253 15 6 0 0.475827 -1.395624 0.874104 16 6 0 -3.959175 -0.888795 0.467920 17 6 0 -3.520974 -0.258244 -1.770968 18 6 0 2.648807 -0.981809 1.064797 19 6 0 -5.295040 -1.111720 0.193892 20 6 0 -4.854980 -0.468479 -2.098796 21 6 0 -3.099345 2.671321 1.364266 22 6 0 2.405619 -1.334688 2.360988 23 6 0 -5.718581 -0.891581 -1.105068 24 6 0 3.945432 -0.568349 0.497400 25 6 0 -2.664401 3.753314 -0.371661 26 6 0 5.125011 -0.624048 1.248534 27 6 0 4.006327 -0.107672 -0.821913 28 6 0 6.332189 -0.226166 0.702679 29 6 0 5.208911 0.291839 -1.378933 30 6 0 6.379039 0.235004 -0.616892 31 6 0 7.627749 0.647661 -1.187540 32 1 0 -1.534392 -2.011854 1.025328 33 1 0 -0.367350 1.031227 1.152858 34 1 0 -1.840866 0.414378 1.931291 35 1 0 -0.152133 -2.126623 -1.698678 36 1 0 -1.796705 -2.698740 -1.361678 37 1 0 -0.410335 -3.496122 -0.604035 38 1 0 -1.061905 1.216686 -1.354013 39 1 0 -2.822832 0.065043 -2.532459 40 1 0 -5.975421 -1.444166 0.967248 41 1 0 -5.224038 -0.310137 -3.104693 42 1 0 -3.501598 2.306776 2.298584 43 1 0 3.091890 -1.375299 3.193032 44 1 0 -2.689544 4.510792 -1.142082 45 1 0 5.107726 -0.987278 2.269391 46 1 0 3.094593 -0.066078 -1.404043 47 1 0 7.240164 -0.273754 1.292405 48 1 0 5.246040 0.648949 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621157 4.258394 6.295938 0.000000 5 N 5.098861 3.609376 6.181589 2.939056 0.000000 6 N 2.557018 5.304003 8.710258 3.123688 4.799987 7 N 5.965162 4.731243 6.519587 2.783508 1.353620 8 N 7.173641 4.977789 6.380159 4.795126 2.186329 9 N 9.344852 12.814161 15.787046 9.536448 11.060671 10 C 3.868219 2.879222 5.666505 1.409208 2.480752 11 C 2.833560 3.073079 6.359761 2.392442 3.842352 12 C 3.690274 2.947934 6.374281 2.407944 1.452773 13 C 5.022896 2.366912 4.131611 2.420319 2.913779 14 C 3.907559 4.078745 6.383886 2.817891 5.030544 15 C 1.746420 4.122555 7.830926 3.028298 4.311533 16 C 5.224231 1.354168 3.585332 3.732543 3.468019 17 C 6.263108 3.610771 3.609324 2.750838 3.655402 18 C 2.534896 6.231377 9.970690 4.402064 5.658808 19 C 6.523383 2.334337 2.343256 4.864554 4.503755 20 C 7.400925 4.104795 2.352578 4.138414 4.649516 21 C 5.974339 3.823207 6.096947 4.213012 1.339807 22 C 1.715954 5.987188 10.143479 5.145497 5.886043 23 C 7.484979 3.585755 1.342516 4.990993 4.981494 24 C 3.981276 7.611438 11.132780 5.194477 6.606759 25 C 7.101066 5.371582 6.596010 4.028465 2.091107 26 C 4.702331 8.697060 12.431396 6.561035 7.739758 27 C 4.972724 8.035799 11.077409 4.907423 6.668929 28 C 6.075435 9.970146 13.536622 7.480934 8.751556 29 C 6.288948 9.396966 12.299245 6.075919 7.816909 30 C 6.760022 10.287456 13.479585 7.274943 8.788591 31 C 8.189623 11.681906 14.744557 8.502927 10.026592 32 H 2.768342 2.316959 6.059560 3.303622 4.109166 33 H 3.302341 3.874604 7.430177 2.594450 2.073586 34 H 3.426761 2.292641 6.335060 3.354312 2.059989 35 H 4.375182 4.935873 6.942043 2.530218 5.197004 36 H 4.777778 3.898600 5.454472 3.106188 5.180180 37 H 3.805473 4.584557 7.067701 3.846041 5.941346 38 H 5.231096 4.596658 6.384625 0.976351 2.453992 39 H 6.480292 4.487371 4.492150 2.334597 3.854112 40 H 6.918751 2.572204 2.608138 5.835071 5.204735 41 H 8.358692 5.187642 2.592095 4.761301 5.444794 42 H 5.873657 3.460054 6.132851 4.887693 2.128966 43 H 2.451548 6.799479 11.102267 6.189625 6.712684 44 H 8.037850 6.371237 7.086751 4.624114 3.132392 45 H 4.431611 8.669609 12.663308 7.057685 7.992751 46 H 4.903115 7.418952 10.158657 3.976432 6.005689 47 H 6.773650 10.826303 14.527365 8.519936 9.660853 48 H 7.111389 9.874367 12.421814 6.227045 8.113295 6 7 8 9 10 6 N 0.000000 7 N 5.093185 0.000000 8 N 6.947696 2.248898 0.000000 9 N 7.609872 10.680489 12.642775 0.000000 10 C 3.224677 2.979996 4.502942 10.372225 0.000000 11 C 2.493755 4.459134 5.942740 10.045717 1.559517 12 C 3.568205 2.435994 3.608315 10.405320 1.545851 13 C 4.668196 3.413904 4.411676 11.817375 1.534908 14 C 3.027316 5.387645 7.030874 10.102401 2.553246 15 C 1.294894 4.904321 6.495947 8.865637 2.559135 16 C 5.508110 4.296600 4.685477 12.907879 2.568489 17 C 5.502006 3.690973 4.730467 12.220630 2.550360 18 C 1.380567 6.006280 7.749432 6.860023 4.441385 19 C 6.838257 5.214141 5.233362 14.207310 3.858553 20 C 6.834374 4.712674 5.270134 13.576145 3.841790 21 C 6.039697 2.196551 1.321868 12.233142 3.608808 22 C 2.310578 6.499942 7.949276 7.762346 4.818613 23 C 7.385860 5.360449 5.483272 14.486433 4.323990 24 C 2.459530 6.715368 8.589010 5.385711 5.549934 25 C 6.396125 1.319570 1.353749 11.705279 4.131717 26 C 3.743326 7.901416 9.662782 4.826437 6.836961 27 C 2.835621 6.502019 8.556924 4.827242 5.604621 28 C 4.877913 8.754091 10.580989 3.505928 7.933818 29 C 4.218915 7.509782 9.577834 3.506099 6.895684 30 C 5.071038 8.581687 10.544757 2.591169 7.962247 31 C 6.470540 9.713594 11.681144 1.157571 9.283546 32 H 3.325164 4.971260 6.098619 10.933564 2.140047 33 H 2.951494 2.743605 4.155586 9.429135 2.160037 34 H 4.047353 3.307181 3.916464 11.085960 2.190175 35 H 2.800507 5.296366 7.178662 9.321623 2.831437 36 H 4.063916 5.512388 6.991802 11.066419 2.771016 37 H 3.260312 6.391624 7.987822 10.147556 3.500365 38 H 3.788399 1.936376 4.070613 9.705241 1.941835 39 H 5.285140 3.541959 4.966336 11.529383 2.717359 40 H 7.564616 6.049114 5.785978 15.040500 4.718578 41 H 7.581927 5.288363 5.856452 13.996084 4.713669 42 H 6.386339 3.225862 2.150125 12.831810 4.018112 43 H 3.353033 7.361701 8.692825 7.728327 5.838067 44 H 7.104389 2.100426 2.150102 11.873610 4.966251 45 H 4.102477 8.320167 9.925603 5.627655 7.129277 46 H 2.456160 5.747385 7.888933 5.644798 4.820543 47 H 5.842589 9.707809 11.458154 3.488538 8.913227 48 H 4.847530 7.635349 9.765396 3.488565 7.219175 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075139 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150296 3.095341 1.391945 3.818645 4.482311 17 C 3.573397 3.637195 1.393821 3.638625 4.925897 18 C 3.677313 4.447525 5.913079 4.281672 2.220235 19 C 4.428747 4.394624 2.447022 4.838495 5.817748 20 C 4.743184 4.798096 2.435651 4.690826 6.173754 21 C 4.908811 2.534344 3.634444 6.131030 5.437109 22 C 3.915861 4.591312 6.199821 4.752885 2.436930 23 C 5.063109 5.076352 2.789100 5.180207 6.522414 24 C 4.944727 5.565163 7.049311 5.337744 3.586704 25 C 5.647765 3.482866 4.230583 6.577863 6.158289 26 C 6.169479 6.707317 8.342665 6.602231 4.727624 27 C 5.224436 5.801293 7.058299 5.391876 4.123072 28 C 7.360381 7.830088 9.444382 7.679151 5.974444 29 C 6.585158 7.066680 8.326635 6.662310 5.506885 30 C 7.541999 7.989957 9.440527 7.708109 6.303167 31 C 8.921024 9.314653 10.743303 9.019289 7.718508 32 H 1.092440 2.818194 2.632070 2.149123 2.107983 33 H 2.800625 1.090878 3.464903 4.150934 2.584232 34 H 2.763594 1.088427 2.829343 4.234782 3.124231 35 H 2.166123 4.184941 3.545963 1.089664 2.747345 36 H 2.173305 4.243528 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226265 2.421529 2.732429 3.781748 3.762085 39 H 3.769772 3.874663 2.128793 3.657343 4.961792 40 H 5.135175 5.076606 3.422168 5.610740 6.452104 41 H 5.629617 5.706792 3.420860 5.400964 7.035452 42 H 5.100028 2.872167 3.948758 6.410303 5.617545 43 H 4.949695 5.471048 7.202029 5.791722 3.495944 44 H 6.495766 4.466434 5.026154 7.293370 6.997881 45 H 6.352803 6.889983 8.610546 6.900629 4.854694 46 H 4.573723 5.193791 6.211202 4.641295 3.716932 47 H 8.298172 8.735652 10.428519 8.649617 6.869485 48 H 7.048104 7.490942 8.572895 6.996065 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828712 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770566 4.311590 6.817351 4.527941 4.993335 22 C 6.655308 7.304539 1.365202 8.002884 8.564828 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911154 7.809538 1.474491 9.261408 9.175917 25 C 4.891882 4.334094 7.260508 5.559556 5.060155 26 C 9.121507 9.165384 2.508653 10.484634 10.527537 27 C 8.106976 7.588389 2.483274 9.410388 8.960099 28 C 10.315346 10.158975 3.777490 11.671997 11.535151 29 C 9.426482 8.755979 3.761400 10.713390 10.118210 30 C 10.455544 9.979250 4.268880 11.779437 11.353154 31 C 11.805001 11.200673 5.702461 13.114962 12.565614 32 H 2.729750 3.852392 4.308330 3.955249 4.813362 33 H 4.129992 4.489637 3.627294 5.458385 5.741184 34 H 2.885645 4.120911 4.780932 4.156783 5.109395 35 H 4.551916 3.852942 4.097884 5.573270 5.002630 36 H 3.361489 3.016064 5.347729 4.144487 3.856222 37 H 4.532275 4.639145 4.297106 5.493851 5.581738 38 H 4.018291 2.897635 4.945037 5.073156 4.216859 39 H 3.347142 1.082491 6.631363 3.863881 2.145306 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711116 4.810505 7.082690 4.396849 5.373140 43 H 7.574988 8.343805 2.209195 8.910943 9.590542 44 H 5.775778 4.881647 7.971008 6.339250 5.513398 45 H 9.244658 9.555651 2.738131 10.608521 10.890625 46 H 7.344165 6.628521 2.670667 8.604226 7.990014 47 H 11.246478 11.188682 4.651205 12.611116 12.563068 48 H 9.763951 8.836358 4.628265 10.997765 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880856 0.000000 23 C 5.064808 8.843784 0.000000 24 C 7.802294 2.535992 9.801302 0.000000 25 C 2.091251 7.685066 5.607223 7.944931 0.000000 26 C 8.860749 3.022856 11.099302 1.399540 9.080819 27 C 7.936797 3.768115 9.760560 1.398756 7.720658 28 C 9.888728 4.404176 12.203761 2.419884 9.895913 29 C 9.067203 4.948843 10.994797 2.420110 8.659413 30 C 9.985007 5.207664 12.159766 2.794542 9.706825 31 C 11.210595 6.617583 13.435051 4.228140 10.781424 32 H 4.949351 4.215000 4.827114 5.691299 6.038680 33 H 3.193493 3.840115 6.118096 4.646326 3.874321 34 H 2.645577 4.612646 5.095261 6.041774 4.138876 35 H 6.409988 4.863141 5.732630 4.903164 6.530400 36 H 6.161590 5.777405 4.325827 6.400537 6.584985 37 H 7.010159 4.625230 5.933983 5.362622 7.595337 38 H 3.695425 5.686340 5.117753 5.629165 3.157134 39 H 4.696127 7.296695 3.367186 7.442488 4.277556 40 H 5.036533 8.496842 2.160048 9.970513 6.306292 41 H 5.777111 9.441135 2.140363 9.854995 5.525652 42 H 1.080579 6.939695 5.170044 8.183450 3.150172 43 H 7.619114 1.079313 9.814889 2.940431 8.493798 44 H 3.135821 8.508926 6.193713 8.515191 1.080719 45 H 9.031091 2.725888 11.340417 2.160181 9.479152 46 H 7.315856 4.032309 8.856799 2.142823 6.987101 47 H 10.751003 5.063623 13.193130 3.402070 10.820666 48 H 9.376412 5.889394 11.147965 3.402579 8.736863 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520612 8.388542 33 H 5.737170 4.932125 6.831363 6.168577 7.019953 34 H 7.075869 6.484006 8.289669 7.789220 8.607685 35 H 6.228326 4.705069 7.171100 5.889990 7.028780 36 H 7.682949 6.378100 8.743804 7.617251 8.718047 37 H 6.505450 5.570993 7.606690 6.820927 7.747068 38 H 6.959848 5.265361 7.809252 6.338698 7.541531 39 H 8.828305 7.042245 9.714181 8.117324 9.400676 40 H 11.134240 10.228519 12.370561 11.558873 12.568285 41 H 11.231738 9.510611 12.167560 10.591838 11.879298 42 H 9.171189 8.481509 10.279400 9.667319 10.508055 43 H 2.911878 4.308463 4.245221 5.306976 5.283365 44 H 9.651368 8.140480 10.355364 8.957747 10.039789 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339436 3.261685 0.000000 34 H 9.971770 2.607929 1.776995 0.000000 35 H 8.275534 3.056800 4.260234 4.741855 0.000000 36 H 10.002452 2.497683 4.720021 4.531788 1.773557 37 H 9.062130 2.474143 4.856481 4.875070 1.772129 38 H 8.709855 4.038313 2.607912 3.470404 3.481981 39 H 10.552861 4.316413 4.532600 4.583815 3.554044 40 H 13.930724 4.477542 6.132902 4.634448 6.440776 41 H 13.029247 5.793652 6.596470 6.109985 5.567829 42 H 11.779986 4.913414 3.572566 2.544426 6.844856 43 H 6.622371 5.148459 4.681881 5.396945 5.917517 44 H 11.016913 6.969717 4.771448 5.191001 7.127660 45 H 4.579729 6.834851 5.941167 7.096610 6.686539 46 H 4.594104 5.578118 4.441494 5.976123 3.856668 47 H 2.673828 8.949031 7.719891 9.129447 8.186926 48 H 2.673286 8.049714 6.655102 8.309821 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983786 4.816385 0.000000 39 H 3.172091 4.713901 2.411613 0.000000 40 H 4.945656 6.135930 6.050704 4.946158 0.000000 41 H 4.526603 6.290909 4.766489 2.496799 4.293169 42 H 6.431125 7.187123 4.525689 5.368898 4.686344 43 H 6.811406 5.584012 6.681917 8.357019 9.336755 44 H 7.267926 8.342360 3.680389 4.660000 7.120940 45 H 7.986547 6.708195 7.486712 9.330535 11.168727 46 H 5.554953 4.968877 4.350225 6.025482 9.475616 47 H 9.725725 8.515297 8.840209 10.770713 13.271296 48 H 7.866937 7.239295 6.419494 8.091029 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245834 0.000000 43 H 10.485732 7.604722 0.000000 44 H 5.789375 4.165970 9.320100 0.000000 45 H 11.665532 9.218031 2.251059 10.132341 0.000000 46 H 8.494198 7.927775 4.779872 7.380556 4.288990 47 H 13.217115 11.093105 4.694035 11.287945 2.451716 48 H 10.537396 10.067830 6.327539 8.914801 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745620 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715363157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3161 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000791 -0.000003546 -0.000002462 2 9 0.000000597 -0.000002480 -0.000000502 3 9 -0.000000409 0.000001673 0.000000434 4 8 -0.000000156 0.000001852 0.000000632 5 7 -0.000000071 -0.000001214 0.000003740 6 7 -0.000000020 -0.000000413 -0.000001743 7 7 0.000000277 0.000000798 0.000004216 8 7 0.000000140 -0.000001693 0.000006086 9 7 -0.000000502 0.000002460 -0.000000817 10 6 -0.000000135 0.000000038 0.000000235 11 6 0.000000163 -0.000000461 -0.000001855 12 6 0.000000334 -0.000001754 0.000001578 13 6 -0.000000095 0.000000526 0.000000529 14 6 -0.000000215 0.000001294 -0.000003082 15 6 0.000000229 -0.000001124 -0.000001919 16 6 0.000000236 -0.000000794 -0.000000031 17 6 -0.000000509 0.000002317 0.000000583 18 6 0.000000565 -0.000001568 -0.000001815 19 6 -0.000000037 -0.000000470 -0.000000154 20 6 -0.000000577 0.000002710 0.000000733 21 6 0.000000054 -0.000001509 0.000004645 22 6 0.000000570 -0.000003025 -0.000002390 23 6 -0.000000124 0.000001276 0.000000610 24 6 0.000000131 -0.000000630 -0.000001719 25 6 -0.000000531 0.000000537 0.000006131 26 6 0.000000346 -0.000001576 -0.000002134 27 6 -0.000000184 0.000001278 -0.000001083 28 6 0.000000181 -0.000000826 -0.000001984 29 6 -0.000000376 0.000002053 -0.000000867 30 6 -0.000000165 0.000000974 -0.000001204 31 6 -0.000000309 0.000001914 -0.000001049 32 1 0.000000305 -0.000001533 -0.000002199 33 1 0.000000319 -0.000001620 0.000001612 34 1 0.000000440 -0.000002710 0.000001245 35 1 -0.000000393 0.000002285 -0.000002770 36 1 -0.000000282 0.000001769 -0.000003122 37 1 -0.000000031 0.000000789 -0.000004599 38 1 -0.000000396 0.000001834 0.000002015 39 1 -0.000000712 0.000003388 0.000000945 40 1 0.000000352 -0.000001551 -0.000000258 41 1 -0.000000791 0.000004092 0.000001086 42 1 0.000000585 -0.000003340 0.000004146 43 1 0.000000891 -0.000004293 -0.000002575 44 1 -0.000000444 0.000001387 0.000007068 45 1 0.000000648 -0.000003013 -0.000002575 46 1 -0.000000374 0.000002053 -0.000000812 47 1 0.000000354 -0.000001621 -0.000002171 48 1 -0.000000672 0.000003467 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007068 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000116 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= 5.91D-11 DEPred=-1.74D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.62168085D-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: 0.29820 0.70180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -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 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.316648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737061 2.564738 2 9 0 -3.544779 -1.107366 1.738457 3 9 0 -7.011340 -1.099635 -1.401425 4 8 0 -0.866043 0.263491 -1.274687 5 7 0 -2.120265 2.042331 0.700335 6 7 0 1.542525 -1.025595 0.240071 7 7 0 -1.828657 2.733629 -0.426323 8 7 0 -3.467595 3.764081 0.718051 9 7 0 8.636035 0.981140 -1.648124 10 6 0 -1.556168 -0.220556 -0.145398 11 6 0 -0.890703 -1.571304 0.260467 12 6 0 -1.423963 0.804106 1.004491 13 6 0 -3.034905 -0.459610 -0.480261 14 6 0 -0.808300 -2.532555 -0.929247 15 6 0 0.475832 -1.395608 0.874110 16 6 0 -3.959173 -0.888795 0.467915 17 6 0 -3.520966 -0.258240 -1.770971 18 6 0 2.648812 -0.981798 1.064799 19 6 0 -5.295036 -1.111725 0.193882 20 6 0 -4.854969 -0.468481 -2.098804 21 6 0 -3.099379 2.671306 1.364268 22 6 0 2.405622 -1.334661 2.360994 23 6 0 -5.718573 -0.891587 -1.105080 24 6 0 3.945439 -0.568350 0.497398 25 6 0 -2.664436 3.753310 -0.371653 26 6 0 5.125021 -0.624067 1.248526 27 6 0 4.006334 -0.107667 -0.821912 28 6 0 6.332201 -0.226195 0.702667 29 6 0 5.208919 0.291835 -1.378936 30 6 0 6.379050 0.234982 -0.616901 31 6 0 7.627762 0.647628 -1.187553 32 1 0 -1.534386 -2.011844 1.025334 33 1 0 -0.367361 1.031242 1.152870 34 1 0 -1.840874 0.414381 1.931299 35 1 0 -0.152131 -2.126609 -1.698674 36 1 0 -1.796699 -2.698735 -1.361669 37 1 0 -0.410321 -3.496109 -0.604030 38 1 0 -1.061906 1.216700 -1.354002 39 1 0 -2.822822 0.065050 -2.532459 40 1 0 -5.975419 -1.444174 0.967235 41 1 0 -5.224024 -0.310139 -3.104703 42 1 0 -3.501636 2.306753 2.298581 43 1 0 3.091893 -1.375261 3.193040 44 1 0 -2.689583 4.510790 -1.142072 45 1 0 5.107737 -0.987304 2.269381 46 1 0 3.094597 -0.066059 -1.404039 47 1 0 7.240179 -0.273797 1.292389 48 1 0 5.246047 0.648950 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621148 4.258393 6.295939 0.000000 5 N 5.098850 3.609366 6.181582 2.939057 0.000000 6 N 2.557018 5.304009 8.710258 3.123689 4.800005 7 N 5.965151 4.731235 6.519582 2.783511 1.353620 8 N 7.173632 4.977768 6.380128 4.795124 2.186329 9 N 9.344852 12.814173 15.787046 9.536455 11.060713 10 C 3.868213 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073079 6.359761 2.392442 3.842352 12 C 3.690264 2.947930 6.374280 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913774 14 C 3.907565 4.078741 6.383880 2.817895 5.030544 15 C 1.746420 4.122559 7.830926 3.028294 4.311536 16 C 5.224233 1.354168 3.585332 3.732543 3.468011 17 C 6.263106 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231385 9.970691 4.402062 5.658824 19 C 6.523385 2.334337 2.343256 4.864555 4.503747 20 C 7.400924 4.104795 2.352578 4.138416 4.649512 21 C 5.974330 3.823187 6.096925 4.213009 1.339807 22 C 1.715954 5.987194 10.143481 5.145489 5.886044 23 C 7.484980 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611447 11.132780 5.194478 6.606785 25 C 7.101056 5.371567 6.595990 4.028465 2.091107 26 C 4.702330 8.697071 12.431398 6.561038 7.739791 27 C 4.972724 8.035807 11.077408 4.907425 6.668953 28 C 6.075434 9.970158 13.536624 7.480938 8.751594 29 C 6.288948 9.396974 12.299244 6.075922 7.816939 30 C 6.760021 10.287467 13.479585 7.274948 8.788627 31 C 8.189623 11.681918 14.744557 8.502933 10.026632 32 H 2.768343 2.316960 6.059563 3.303623 4.109162 33 H 3.302331 3.874602 7.430176 2.594447 2.073587 34 H 3.426750 2.292639 6.335062 3.354312 2.059989 35 H 4.375189 4.935868 6.942030 2.530220 5.197005 36 H 4.777782 3.898592 5.454465 3.106198 5.180179 37 H 3.805483 4.584557 7.067699 3.846043 5.941346 38 H 5.231086 4.596655 6.384623 0.976351 2.453994 39 H 6.480288 4.487371 4.492150 2.334599 3.854112 40 H 6.918754 2.572204 2.608139 5.835071 5.204725 41 H 8.358691 5.187642 2.592095 4.761303 5.444791 42 H 5.873649 3.460030 6.132826 4.887690 2.128966 43 H 2.451548 6.799485 11.102269 6.189616 6.712682 44 H 8.037840 6.371223 7.086728 4.624115 3.132391 45 H 4.431611 8.669621 12.663311 7.057687 7.992784 46 H 4.903115 7.418957 10.158654 3.976432 6.005705 47 H 6.773650 10.826316 14.527368 8.519941 9.660895 48 H 7.111388 9.874374 12.421812 6.227049 8.113323 6 7 8 9 10 6 N 0.000000 7 N 5.093203 0.000000 8 N 6.947717 2.248898 0.000000 9 N 7.609872 10.680533 12.642841 0.000000 10 C 3.224682 2.979997 4.502936 10.372236 0.000000 11 C 2.493755 4.459136 5.942735 10.045717 1.559517 12 C 3.568220 2.435994 3.608315 10.405348 1.545851 13 C 4.668199 3.413901 4.411659 11.817381 1.534907 14 C 3.027311 5.387649 7.030865 10.102391 2.553246 15 C 1.294894 4.904324 6.495950 8.865637 2.559134 16 C 5.508113 4.296594 4.685453 12.907888 2.568488 17 C 5.502006 3.690972 4.730449 12.220632 2.550360 18 C 1.380567 6.006295 7.749454 6.860023 4.441388 19 C 6.838260 5.214134 5.233334 14.207316 3.858552 20 C 6.834372 4.712671 5.270110 13.576145 3.841790 21 C 6.039717 2.196551 1.321868 12.233198 3.608803 22 C 2.310578 6.499941 7.949284 7.762346 4.818611 23 C 7.385861 5.360444 5.483243 14.486435 4.323990 24 C 2.459530 6.715393 8.589047 5.385711 5.549940 25 C 6.396145 1.319570 1.353749 11.705339 4.131714 26 C 3.743325 7.901448 9.662831 4.826437 6.836969 27 C 2.835622 6.502043 8.556958 4.827242 5.604627 28 C 4.877912 8.754129 10.581047 3.505928 7.933827 29 C 4.218916 7.509814 9.577878 3.506099 6.895692 30 C 5.071038 8.581725 10.544812 2.591169 7.962256 31 C 6.470540 9.713636 11.681205 1.157571 9.283556 32 H 3.325163 4.971259 6.098609 10.933563 2.140047 33 H 2.951516 2.743603 4.155590 9.429169 2.160037 34 H 4.047366 3.307180 3.916463 11.085987 2.190176 35 H 2.800504 5.296370 7.178656 9.321616 2.831436 36 H 4.063912 5.512393 6.991789 11.066412 2.771018 37 H 3.260299 6.391627 7.987814 10.147534 3.500365 38 H 3.788406 1.936380 4.070613 9.705260 1.941835 39 H 5.285138 3.541961 4.966324 11.529384 2.717360 40 H 7.564619 6.049106 5.785948 15.040507 4.718577 41 H 7.581924 5.288361 5.856429 13.996080 4.713669 42 H 6.386358 3.225862 2.150125 12.831866 4.018105 43 H 3.353033 7.361697 8.692830 7.728326 5.838063 44 H 7.104408 2.100426 2.150102 11.873674 4.966248 45 H 4.102475 8.320199 9.925654 5.627656 7.129284 46 H 2.456163 5.747401 7.888955 5.644797 4.820547 47 H 5.842588 9.707850 11.458218 3.488538 8.913237 48 H 4.847531 7.635379 9.765438 3.488565 7.219182 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909461 3.877587 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818641 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447537 5.913081 4.281669 2.220235 19 C 4.428747 4.394622 2.447022 4.838489 5.817750 20 C 4.743183 4.798095 2.435651 4.690821 6.173753 21 C 4.908806 2.534344 3.634430 6.131022 5.437112 22 C 3.915862 4.591312 6.199821 4.752887 2.436930 23 C 5.063108 5.076351 2.789100 5.180201 6.522414 24 C 4.944727 5.565182 7.049315 5.337738 3.586703 25 C 5.647763 3.482865 4.230572 6.577861 6.158293 26 C 6.169478 6.707341 8.342670 6.602221 4.727624 27 C 5.224437 5.801310 7.058302 5.391873 4.123073 28 C 7.360380 7.830115 9.444388 7.679140 5.974444 29 C 6.585159 7.066701 8.326638 6.662306 5.506886 30 C 7.541999 7.989982 9.440533 7.708100 6.303167 31 C 8.921024 9.314680 10.743309 9.019280 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150938 2.584238 34 H 2.763594 1.088427 2.829345 4.234781 3.124234 35 H 2.166123 4.184943 3.545956 1.089664 2.747348 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732428 3.781752 3.762084 39 H 3.769772 3.874665 2.128794 3.657341 4.961790 40 H 5.135175 5.076603 3.422168 5.610734 6.452106 41 H 5.629616 5.706792 3.420859 5.400959 7.035450 42 H 5.100021 2.872167 3.948743 6.410292 5.617548 43 H 4.949695 5.471046 7.202028 5.791725 3.495944 44 H 6.495765 4.466434 5.026143 7.293369 6.997884 45 H 6.352800 6.890007 8.610552 6.900616 4.854692 46 H 4.573725 5.193803 6.211203 4.641297 3.716934 47 H 8.298170 8.735680 10.428526 8.649604 6.869484 48 H 7.048105 7.490962 8.572898 6.996062 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828711 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770546 4.311577 6.817372 4.527918 4.993318 22 C 6.655311 7.304537 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911160 7.809537 1.474491 9.261412 9.175916 25 C 4.891867 4.334082 7.260527 5.559537 5.060139 26 C 9.121514 9.165385 2.508653 10.484640 10.527537 27 C 8.106980 7.588388 2.483274 9.410390 8.960097 28 C 10.315354 10.158977 3.777489 11.672003 11.535152 29 C 9.426487 8.755979 3.761400 10.713394 10.118208 30 C 10.455552 9.979251 4.268880 11.779443 11.353153 31 C 11.805009 11.200674 5.702461 13.114968 12.565614 32 H 2.729752 3.852395 4.308329 3.955251 4.813364 33 H 4.129991 4.489636 3.627312 5.458383 5.741183 34 H 2.885646 4.120914 4.780943 4.156784 5.109398 35 H 4.551908 3.852931 4.097885 5.573261 5.002618 36 H 3.361481 3.016064 5.347727 4.144479 3.856218 37 H 4.532273 4.639144 4.297097 5.493850 5.581736 38 H 4.018289 2.897635 4.945041 5.073155 4.216858 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711092 4.810491 7.082712 4.396821 5.373121 43 H 7.574991 8.343803 2.209195 8.910947 9.590541 44 H 5.775763 4.881635 7.971027 6.339230 5.513382 45 H 9.244666 9.555652 2.738130 10.608527 10.890626 46 H 7.344167 6.628518 2.670667 8.604227 7.990010 47 H 11.246487 11.188684 4.651205 12.611124 12.563069 48 H 9.763955 8.836356 4.628265 10.997768 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880863 0.000000 23 C 5.064787 8.843785 0.000000 24 C 7.802327 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607204 7.944963 0.000000 26 C 8.860793 3.022856 11.099305 1.399540 9.080862 27 C 7.936828 3.768114 9.760560 1.398756 7.720689 28 C 9.888778 4.404176 12.203764 2.419884 9.895964 29 C 9.067242 4.948842 10.994797 2.420110 8.659454 30 C 9.985055 5.207664 12.159768 2.794542 9.706875 31 C 11.210648 6.617582 13.435053 4.228140 10.781479 32 H 4.949341 4.215001 4.827117 5.691298 6.038674 33 H 3.193497 3.840117 6.118095 4.646351 3.874323 34 H 2.645576 4.612647 5.095263 6.041792 4.138875 35 H 6.409983 4.863146 5.732619 4.903160 6.530399 36 H 6.161579 5.777406 4.325820 6.400532 6.584982 37 H 7.010152 4.625231 5.933980 5.362608 7.595334 38 H 3.695425 5.686334 5.117752 5.629174 3.157135 39 H 4.696119 7.296692 3.367186 7.442486 4.277550 40 H 5.036508 8.496847 2.160048 9.970518 6.306272 41 H 5.777095 9.441133 2.140363 9.854991 5.525638 42 H 1.080579 6.939704 5.170019 8.183483 3.150172 43 H 7.619119 1.079313 9.814891 2.940431 8.493798 44 H 3.135821 8.508930 6.193693 8.515224 1.080719 45 H 9.031136 2.725889 11.340420 2.160181 9.479196 46 H 7.315876 4.032308 8.856797 2.142823 6.987121 47 H 10.751059 5.063624 13.193133 3.402070 10.820722 48 H 9.376447 5.889393 11.147964 3.402579 8.736901 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737200 4.932148 6.831395 6.168603 7.019984 34 H 7.075892 6.484022 8.289694 7.789239 8.607709 35 H 6.228319 4.705068 7.171093 5.889987 7.028774 36 H 7.682940 6.378100 8.743795 7.617249 8.718041 37 H 6.505429 5.570983 7.606668 6.820913 7.747049 38 H 6.959860 5.265370 7.809268 6.338710 7.541546 39 H 8.828304 7.042242 9.714181 8.117322 9.400675 40 H 11.134248 10.228523 12.370569 11.558878 12.568291 41 H 11.231736 9.510606 12.167557 10.591834 11.879295 42 H 9.171234 8.481539 10.279451 9.667357 10.508102 43 H 2.911879 4.308462 4.245222 5.306974 5.283364 44 H 9.651412 8.140512 10.355418 8.957791 10.039842 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339468 3.261685 0.000000 34 H 9.971795 2.607926 1.776995 0.000000 35 H 8.275528 3.056800 4.260241 4.741855 0.000000 36 H 10.002445 2.497681 4.720025 4.531786 1.773557 37 H 9.062110 2.474144 4.856485 4.875069 1.772128 38 H 8.709873 4.038313 2.607910 3.470405 3.481983 39 H 10.552861 4.316416 4.532600 4.583818 3.554034 40 H 13.930731 4.477543 6.132900 4.634448 6.440767 41 H 13.029243 5.793654 6.596469 6.109988 5.567817 42 H 11.780039 4.913401 3.572571 2.544425 6.844848 43 H 6.622370 5.148460 4.681879 5.396943 5.917523 44 H 11.016973 6.969712 4.771449 5.191000 7.127660 45 H 4.579729 6.834847 5.941197 7.096634 6.686530 46 H 4.594104 5.578120 4.441510 5.976134 3.856672 47 H 2.673828 8.949029 7.719926 9.129475 8.186917 48 H 2.673286 8.049716 6.655125 8.309838 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983794 4.816387 0.000000 39 H 3.172095 4.713900 2.411614 0.000000 40 H 4.945646 6.135929 6.050702 4.946158 0.000000 41 H 4.526601 6.290906 4.766489 2.496798 4.293170 42 H 6.431108 7.187112 4.525689 5.368889 4.686314 43 H 6.811408 5.584016 6.681909 8.357014 9.336760 44 H 7.267924 8.342359 3.680390 4.659993 7.120919 45 H 7.986535 6.708171 7.486724 9.330535 11.168735 46 H 5.554958 4.968874 4.350230 6.025477 9.475618 47 H 9.725713 8.515271 8.840225 10.770713 13.271305 48 H 7.866937 7.239285 6.419506 8.091027 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485729 7.604729 0.000000 44 H 5.789358 4.165970 9.320100 0.000000 45 H 11.665531 9.218078 2.251063 10.132386 0.000000 46 H 8.494192 7.927795 4.779870 7.380577 4.288990 47 H 13.217113 11.093162 4.694036 11.288004 2.451716 48 H 10.537391 10.067864 6.327537 8.914842 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715495515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3529. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1625 968. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003571 -0.000002463 2 9 0.000000518 -0.000002527 -0.000000482 3 9 -0.000000347 0.000001692 0.000000488 4 8 -0.000000334 0.000001739 0.000000698 5 7 0.000000100 -0.000001004 0.000003402 6 7 0.000000077 -0.000000127 -0.000001655 7 7 -0.000000363 0.000000349 0.000004367 8 7 0.000000061 -0.000000985 0.000006358 9 7 -0.000000498 0.000002555 -0.000000806 10 6 -0.000000076 0.000000147 0.000000267 11 6 0.000000092 -0.000000387 -0.000001790 12 6 0.000000203 -0.000001433 0.000001603 13 6 -0.000000124 0.000000514 0.000000270 14 6 -0.000000160 0.000001212 -0.000003167 15 6 0.000000353 -0.000001322 -0.000001952 16 6 0.000000176 -0.000000798 -0.000000045 17 6 -0.000000437 0.000002278 0.000000733 18 6 0.000000281 -0.000001462 -0.000001989 19 6 0.000000106 -0.000000455 0.000000032 20 6 -0.000000535 0.000002714 0.000000768 21 6 0.000000388 -0.000002146 0.000004684 22 6 0.000000694 -0.000003244 -0.000002358 23 6 -0.000000279 0.000001312 0.000000390 24 6 0.000000161 -0.000000599 -0.000001718 25 6 -0.000000065 0.000000341 0.000005913 26 6 0.000000364 -0.000001579 -0.000002095 27 6 -0.000000217 0.000001212 -0.000001128 28 6 0.000000176 -0.000000776 -0.000001809 29 6 -0.000000407 0.000002007 -0.000000887 30 6 -0.000000183 0.000001043 -0.000001264 31 6 -0.000000266 0.000001836 -0.000001065 32 1 0.000000336 -0.000001485 -0.000002232 33 1 0.000000275 -0.000001649 0.000001634 34 1 0.000000509 -0.000002740 0.000001177 35 1 -0.000000380 0.000002302 -0.000002762 36 1 -0.000000265 0.000001795 -0.000003111 37 1 -0.000000053 0.000000789 -0.000004580 38 1 -0.000000386 0.000001792 0.000002071 39 1 -0.000000681 0.000003357 0.000000971 40 1 0.000000299 -0.000001544 -0.000000269 41 1 -0.000000823 0.000004080 0.000001082 42 1 0.000000548 -0.000003273 0.000004248 43 1 0.000000905 -0.000004339 -0.000002597 44 1 -0.000000460 0.000001483 0.000007035 45 1 0.000000635 -0.000002958 -0.000002594 46 1 -0.000000352 0.000001959 -0.000000804 47 1 0.000000356 -0.000001532 -0.000002169 48 1 -0.000000654 0.000003426 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007035 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000077 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= -4.14D-11 DEPred=-4.32D-11 R= 9.59D-01 Trust test= 9.59D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.45099811D-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: 0.54682 0.45318 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 3.30026 0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 -0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 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-0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.566089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737082 2.564730 2 9 0 -3.544771 -1.107358 1.738461 3 9 0 -7.011348 -1.099616 -1.401403 4 8 0 -0.866044 0.263482 -1.274697 5 7 0 -2.120254 2.042327 0.700328 6 7 0 1.542523 -1.025600 0.240068 7 7 0 -1.828649 2.733624 -0.426332 8 7 0 -3.467585 3.764076 0.718044 9 7 0 8.636029 0.981170 -1.648108 10 6 0 -1.556166 -0.220561 -0.145404 11 6 0 -0.890704 -1.571311 0.260461 12 6 0 -1.423952 0.804102 1.004483 13 6 0 -3.034905 -0.459610 -0.480261 14 6 0 -0.808303 -2.532561 -0.929254 15 6 0 0.475831 -1.395619 0.874104 16 6 0 -3.959171 -0.888789 0.467921 17 6 0 -3.520972 -0.258240 -1.770968 18 6 0 2.648810 -0.981807 1.064796 19 6 0 -5.295036 -1.111713 0.193895 20 6 0 -4.854978 -0.468475 -2.098794 21 6 0 -3.099367 2.671303 1.364262 22 6 0 2.405620 -1.334678 2.360989 23 6 0 -5.718579 -0.891574 -1.105065 24 6 0 3.945436 -0.568352 0.497399 25 6 0 -2.664429 3.753304 -0.371662 26 6 0 5.125016 -0.624057 1.248532 27 6 0 4.006333 -0.107674 -0.821913 28 6 0 6.332195 -0.226178 0.702677 29 6 0 5.208918 0.291835 -1.378933 30 6 0 6.379046 0.234995 -0.616892 31 6 0 7.627757 0.647649 -1.187540 32 1 0 -1.534389 -2.011849 1.025327 33 1 0 -0.367349 1.031236 1.152856 34 1 0 -1.840859 0.414379 1.931293 35 1 0 -0.152130 -2.126618 -1.698680 36 1 0 -1.796702 -2.698736 -1.361678 37 1 0 -0.410330 -3.496117 -0.604037 38 1 0 -1.061904 1.216692 -1.354012 39 1 0 -2.822830 0.065046 -2.532460 40 1 0 -5.975417 -1.444156 0.967251 41 1 0 -5.224037 -0.310132 -3.104692 42 1 0 -3.501621 2.306752 2.298577 43 1 0 3.091890 -1.375284 3.193035 44 1 0 -2.689578 4.510782 -1.142083 45 1 0 5.107730 -0.987288 2.269389 46 1 0 3.094599 -0.066075 -1.404043 47 1 0 7.240170 -0.273770 1.292403 48 1 0 5.246047 0.648947 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418640 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098855 3.609361 6.181576 2.939057 0.000000 6 N 2.557018 5.304001 8.710259 3.123690 4.799995 7 N 5.965159 4.731231 6.519575 2.783511 1.353620 8 N 7.173637 4.977759 6.380111 4.795122 2.186329 9 N 9.344852 12.814160 15.787050 9.536451 11.060689 10 C 3.868215 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359762 2.392443 3.842351 12 C 3.690268 2.947927 6.374278 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913772 14 C 3.907562 4.078746 6.383888 2.817893 5.030543 15 C 1.746420 4.122553 7.830925 3.028298 4.311534 16 C 5.224228 1.354168 3.585332 3.732543 3.468007 17 C 6.263106 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231375 9.970691 4.402065 5.658816 19 C 6.523379 2.334337 2.343256 4.864555 4.503741 20 C 7.400923 4.104795 2.352578 4.138416 4.649508 21 C 5.974333 3.823179 6.096912 4.213008 1.339807 22 C 1.715954 5.987184 10.143478 5.145495 5.886043 23 C 7.484976 3.585755 1.342516 4.990994 4.981482 24 C 3.981276 7.611437 11.132781 5.194479 6.606771 25 C 7.101063 5.371560 6.595976 4.028463 2.091107 26 C 4.702330 8.697058 12.431397 6.561037 7.739772 27 C 4.972724 8.035799 11.077412 4.907426 6.668942 28 C 6.075434 9.970145 13.536624 7.480937 8.751572 29 C 6.288948 9.396965 12.299249 6.075922 7.816924 30 C 6.760021 10.287455 13.479588 7.274946 8.788607 31 C 8.189623 11.681906 14.744560 8.502931 10.026609 32 H 2.768343 2.316959 6.059560 3.303623 4.109162 33 H 3.302341 3.874601 7.430174 2.594447 2.073587 34 H 3.426749 2.292637 6.335061 3.354312 2.059989 35 H 4.375185 4.935873 6.942044 2.530220 5.197004 36 H 4.777780 3.898602 5.454475 3.106192 5.180178 37 H 3.805478 4.584559 7.067705 3.846043 5.941345 38 H 5.231093 4.596654 6.384623 0.976351 2.453995 39 H 6.480291 4.487371 4.492150 2.334600 3.854111 40 H 6.918747 2.572204 2.608138 5.835071 5.204719 41 H 8.358691 5.187642 2.592095 4.761304 5.444787 42 H 5.873650 3.460021 6.132812 4.887689 2.128966 43 H 2.451548 6.799474 11.102265 6.189622 6.712683 44 H 8.037848 6.371216 7.086714 4.624113 3.132391 45 H 4.431611 8.669606 12.663308 7.057687 7.992764 46 H 4.903115 7.418952 10.158660 3.976435 6.005700 47 H 6.773650 10.826301 14.527367 8.519938 9.660870 48 H 7.111389 9.874367 12.421819 6.227048 8.113310 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947708 2.248898 0.000000 9 N 7.609873 10.680511 12.642813 0.000000 10 C 3.224679 2.979996 4.502932 10.372229 0.000000 11 C 2.493755 4.459135 5.942732 10.045718 1.559517 12 C 3.568209 2.435994 3.608314 10.405327 1.545850 13 C 4.668197 3.413898 4.411652 11.817378 1.534907 14 C 3.027314 5.387647 7.030862 10.102399 2.553246 15 C 1.294894 4.904325 6.495948 8.865637 2.559135 16 C 5.508110 4.296590 4.685442 12.907881 2.568488 17 C 5.502008 3.690969 4.730440 12.220634 2.550361 18 C 1.380567 6.006291 7.749448 6.860023 4.441386 19 C 6.838257 5.214128 5.233319 14.207312 3.858552 20 C 6.834375 4.712667 5.270097 13.576150 3.841790 21 C 6.039706 2.196551 1.321868 12.233170 3.608800 22 C 2.310578 6.499944 7.949284 7.762346 4.818612 23 C 7.385861 5.360438 5.483228 14.486436 4.323990 24 C 2.459530 6.715384 8.589034 5.385711 5.549936 25 C 6.396138 1.319570 1.353749 11.705315 4.131712 26 C 3.743326 7.901433 9.662812 4.826437 6.836963 27 C 2.835622 6.502036 8.556949 4.827242 5.604624 28 C 4.877913 8.754111 10.581023 3.505928 7.933821 29 C 4.218915 7.509802 9.577864 3.506099 6.895687 30 C 5.071038 8.581708 10.544791 2.591169 7.962250 31 C 6.470541 9.713616 11.681181 1.157571 9.283549 32 H 3.325163 4.971259 6.098605 10.933564 2.140047 33 H 2.951503 2.743602 4.155592 9.429142 2.160037 34 H 4.047352 3.307180 3.916463 11.085962 2.190176 35 H 2.800506 5.296370 7.178654 9.321623 2.831437 36 H 4.063915 5.512389 6.991784 11.066419 2.771017 37 H 3.260307 6.391626 7.987811 10.147552 3.500365 38 H 3.788404 1.936380 4.070613 9.705250 1.941835 39 H 5.285142 3.541960 4.966318 11.529389 2.717360 40 H 7.564616 6.049100 5.785932 15.040501 4.718577 41 H 7.581929 5.288357 5.856416 13.996090 4.713669 42 H 6.386347 3.225862 2.150125 12.831837 4.018103 43 H 3.353033 7.361701 8.692832 7.728326 5.838064 44 H 7.104404 2.100426 2.150102 11.873652 4.966246 45 H 4.102476 8.320183 9.925632 5.627655 7.129278 46 H 2.456161 5.747400 7.888953 5.644798 4.820545 47 H 5.842588 9.707829 11.458190 3.488538 8.913229 48 H 4.847531 7.635368 9.765426 3.488565 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075139 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150296 3.095337 1.391945 3.818646 4.482310 17 C 3.573397 3.637195 1.393821 3.638625 4.925898 18 C 3.677313 4.447528 5.913079 4.281671 2.220235 19 C 4.428747 4.394620 2.447022 4.838497 5.817748 20 C 4.743184 4.798095 2.435651 4.690827 6.173754 21 C 4.908803 2.534344 3.634424 6.131020 5.437109 22 C 3.915861 4.591309 6.199819 4.752887 2.436930 23 C 5.063109 5.076349 2.789100 5.180208 6.522414 24 C 4.944727 5.565169 7.049313 5.337743 3.586704 25 C 5.647761 3.482865 4.230566 6.577858 6.158293 26 C 6.169479 6.707323 8.342666 6.602228 4.727624 27 C 5.224437 5.801298 7.058301 5.391876 4.123072 28 C 7.360381 7.830095 9.444384 7.679148 5.974444 29 C 6.585159 7.066686 8.326637 6.662310 5.506886 30 C 7.541999 7.989964 9.440530 7.708107 6.303167 31 C 8.921024 9.314660 10.743306 9.019288 7.718509 32 H 1.092440 2.818193 2.632069 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150937 2.584237 34 H 2.763592 1.088427 2.829345 4.234780 3.124227 35 H 2.166123 4.184942 3.545963 1.089664 2.747346 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732428 3.781750 3.762087 39 H 3.769772 3.874665 2.128794 3.657342 4.961793 40 H 5.135175 5.076601 3.422168 5.610742 6.452103 41 H 5.629617 5.706792 3.420859 5.400965 7.035452 42 H 5.100018 2.872167 3.948737 6.410290 5.617544 43 H 4.949695 5.471044 7.202026 5.791724 3.495944 44 H 6.495763 4.466434 5.026137 7.293366 6.997885 45 H 6.352802 6.889988 8.610547 6.900626 4.854693 46 H 4.573724 5.193796 6.211205 4.641295 3.716933 47 H 8.298171 8.735658 10.428521 8.649614 6.869484 48 H 7.048105 7.490948 8.572897 6.996065 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635535 6.828713 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770537 4.311571 6.817363 4.527906 4.993309 22 C 6.655306 7.304539 1.365202 8.002882 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382865 24 C 7.911155 7.809540 1.474491 9.261408 9.175919 25 C 4.891859 4.334075 7.260524 5.559527 5.060129 26 C 9.121507 9.165386 2.508653 10.484634 10.527539 27 C 8.106977 7.588392 2.483274 9.410389 8.960102 28 C 10.315347 10.158978 3.777490 11.671998 11.535154 29 C 9.426484 8.755983 3.761400 10.713392 10.118214 30 C 10.455546 9.979254 4.268880 11.779439 11.353157 31 C 11.805003 11.200677 5.702461 13.114964 12.565619 32 H 2.729750 3.852392 4.308329 3.955248 4.813361 33 H 4.129990 4.489636 3.627302 5.458382 5.741182 34 H 2.885645 4.120914 4.780930 4.156783 5.109398 35 H 4.551916 3.852941 4.097885 5.573271 5.002630 36 H 3.361491 3.016065 5.347729 4.144490 3.856223 37 H 4.532276 4.639145 4.297103 5.493854 5.581739 38 H 4.018289 2.897635 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631365 3.863881 2.145306 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083101 42 H 3.711083 4.810484 7.082700 4.396809 5.373112 43 H 7.574985 8.343804 2.209195 8.910940 9.590541 44 H 5.775755 4.881627 7.971025 6.339219 5.513370 45 H 9.244657 9.555652 2.738131 10.608520 10.890626 46 H 7.344167 6.628524 2.670667 8.604228 7.990017 47 H 11.246478 11.188684 4.651205 12.611117 12.563070 48 H 9.763953 8.836362 4.628265 10.997768 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880860 0.000000 23 C 5.064775 8.843782 0.000000 24 C 7.802312 2.535992 9.801304 0.000000 25 C 2.091251 7.685073 5.607192 7.944954 0.000000 26 C 8.860771 3.022855 11.099303 1.399540 9.080846 27 C 7.936816 3.768115 9.760563 1.398756 7.720683 28 C 9.888754 4.404175 12.203763 2.419884 9.895945 29 C 9.067226 4.948843 10.994800 2.420110 8.659443 30 C 9.985033 5.207664 12.159769 2.794542 9.706857 31 C 11.210622 6.617582 13.435054 4.228140 10.781458 32 H 4.949339 4.215001 4.827114 5.691299 6.038672 33 H 3.193499 3.840117 6.118093 4.646335 3.874323 34 H 2.645576 4.612638 5.095262 6.041774 4.138875 35 H 6.409982 4.863144 5.732631 4.903163 6.530398 36 H 6.161576 5.777406 4.325830 6.400536 6.584976 37 H 7.010150 4.625232 5.933985 5.362618 7.595332 38 H 3.695425 5.686339 5.117752 5.629171 3.157134 39 H 4.696115 7.296696 3.367186 7.442491 4.277544 40 H 5.036496 8.496839 2.160048 9.970513 6.306261 41 H 5.777087 9.441135 2.140363 9.854997 5.525628 42 H 1.080579 6.939698 5.170008 8.183467 3.150171 43 H 7.619117 1.079313 9.814887 2.940431 8.493803 44 H 3.135821 8.508935 6.193680 8.515217 1.080719 45 H 9.031112 2.725888 11.340417 2.160181 9.479178 46 H 7.315871 4.032309 8.856802 2.142823 6.987122 47 H 10.751030 5.063623 13.193131 3.402070 10.820699 48 H 9.376434 5.889394 11.147969 3.402579 8.736892 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737179 4.932132 6.831372 6.168583 7.019961 34 H 7.075870 6.484007 8.289670 7.789222 8.607687 35 H 6.228324 4.705069 7.171099 5.889990 7.028779 36 H 7.682947 6.378100 8.743802 7.617251 8.718046 37 H 6.505444 5.570990 7.606684 6.820923 7.747063 38 H 6.959855 5.265368 7.809260 6.338705 7.541539 39 H 8.828308 7.042249 9.714186 8.117329 9.400681 40 H 11.134240 10.228520 12.370561 11.558875 12.568286 41 H 11.231741 9.510615 12.167563 10.591843 11.879303 42 H 9.171210 8.481526 10.279424 9.667340 10.508078 43 H 2.911878 4.308463 4.245221 5.306975 5.283364 44 H 9.651399 8.140508 10.355400 8.957781 10.039827 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339443 3.261689 0.000000 34 H 9.971772 2.607927 1.776995 0.000000 35 H 8.275534 3.056800 4.260237 4.741854 0.000000 36 H 10.002452 2.497682 4.720024 4.531788 1.773557 37 H 9.062126 2.474143 4.856485 4.875068 1.772128 38 H 8.709864 4.038313 2.607908 3.470405 3.481983 39 H 10.552867 4.316413 4.532600 4.583819 3.554043 40 H 13.930726 4.477541 6.132898 4.634447 6.440777 41 H 13.029252 5.793651 6.596468 6.109988 5.567830 42 H 11.780012 4.913399 3.572573 2.544426 6.844846 43 H 6.622370 5.148460 4.681881 5.396935 5.917520 44 H 11.016953 6.969709 4.771449 5.191000 7.127659 45 H 4.579729 6.834849 5.941176 7.096610 6.686536 46 H 4.594104 5.578119 4.441499 5.976124 3.856669 47 H 2.673828 8.949030 7.719901 9.129449 8.186924 48 H 2.673286 8.049715 6.655107 8.309822 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983788 4.816387 0.000000 39 H 3.172091 4.713901 2.411615 0.000000 40 H 4.945659 6.135934 6.050701 4.946158 0.000000 41 H 4.526605 6.290910 4.766489 2.496798 4.293169 42 H 6.431107 7.187109 4.525689 5.368885 4.686300 43 H 6.811408 5.584016 6.681915 8.357019 9.336751 44 H 7.267916 8.342356 3.680389 4.659987 7.120907 45 H 7.986544 6.708188 7.486718 9.330538 11.168726 46 H 5.554955 4.968876 4.350231 6.025486 9.475618 47 H 9.725722 8.515290 8.840217 10.770717 13.271295 48 H 7.866938 7.239293 6.419502 8.091035 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245808 0.000000 43 H 10.485731 7.604725 0.000000 44 H 5.789347 4.165970 9.320107 0.000000 45 H 11.665534 9.218052 2.251060 10.132370 0.000000 46 H 8.494202 7.927788 4.779871 7.380580 4.288990 47 H 13.217118 11.093131 4.694035 11.287983 2.451716 48 H 10.537402 10.067849 6.327538 8.914835 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7722836736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3161 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3563 3045. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000765 -0.000003534 -0.000002409 2 9 0.000000469 -0.000002571 -0.000000394 3 9 -0.000000335 0.000001646 0.000000442 4 8 -0.000000346 0.000001647 0.000000750 5 7 0.000000250 -0.000001056 0.000003433 6 7 0.000000005 -0.000000563 -0.000001725 7 7 -0.000000293 0.000000582 0.000004472 8 7 0.000000099 -0.000001071 0.000006189 9 7 -0.000000426 0.000002467 -0.000000875 10 6 0.000000005 0.000000084 0.000000219 11 6 0.000000172 -0.000000467 -0.000001842 12 6 0.000000240 -0.000001476 0.000001624 13 6 -0.000000074 0.000000539 0.000000349 14 6 -0.000000179 0.000001266 -0.000003102 15 6 0.000000295 -0.000001035 -0.000002037 16 6 0.000000216 -0.000000767 -0.000000110 17 6 -0.000000509 0.000002324 0.000000662 18 6 0.000000406 -0.000001270 -0.000001829 19 6 -0.000000028 -0.000000499 -0.000000088 20 6 -0.000000503 0.000002711 0.000000761 21 6 0.000000203 -0.000001965 0.000004560 22 6 0.000000648 -0.000003204 -0.000002413 23 6 -0.000000229 0.000001300 0.000000526 24 6 0.000000105 -0.000000571 -0.000001706 25 6 -0.000000184 0.000000364 0.000005993 26 6 0.000000350 -0.000001576 -0.000002113 27 6 -0.000000197 0.000001230 -0.000001069 28 6 0.000000234 -0.000000769 -0.000002027 29 6 -0.000000307 0.000002057 -0.000000838 30 6 -0.000000130 0.000000995 -0.000001223 31 6 -0.000000467 0.000001859 -0.000000945 32 1 0.000000349 -0.000001500 -0.000002249 33 1 0.000000257 -0.000001613 0.000001637 34 1 0.000000510 -0.000002745 0.000001203 35 1 -0.000000385 0.000002301 -0.000002780 36 1 -0.000000295 0.000001780 -0.000003124 37 1 -0.000000032 0.000000779 -0.000004598 38 1 -0.000000426 0.000001801 0.000002077 39 1 -0.000000679 0.000003379 0.000000952 40 1 0.000000330 -0.000001567 -0.000000265 41 1 -0.000000802 0.000004074 0.000001098 42 1 0.000000535 -0.000003340 0.000004283 43 1 0.000000895 -0.000004335 -0.000002592 44 1 -0.000000446 0.000001465 0.000007081 45 1 0.000000647 -0.000003025 -0.000002600 46 1 -0.000000387 0.000002038 -0.000000795 47 1 0.000000346 -0.000001623 -0.000002200 48 1 -0.000000667 0.000003455 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007081 RMS 0.000001922 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 0.000000059 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= -8.64D-12 DEPred=-1.57D-11 R= 5.52D-01 Trust test= 5.52D-01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-8.25298401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54578 0.45422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 -0.00000 0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.765118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737073 2.564734 2 9 0 -3.544778 -1.107370 1.738457 3 9 0 -7.011344 -1.099637 -1.401419 4 8 0 -0.866046 0.263484 -1.274692 5 7 0 -2.120258 2.042331 0.700330 6 7 0 1.542522 -1.025597 0.240070 7 7 0 -1.828652 2.733624 -0.426331 8 7 0 -3.467568 3.764096 0.718056 9 7 0 8.636029 0.981155 -1.648118 10 6 0 -1.556170 -0.220560 -0.145401 11 6 0 -0.890705 -1.571309 0.260464 12 6 0 -1.423961 0.804102 1.004487 13 6 0 -3.034907 -0.459613 -0.480262 14 6 0 -0.808302 -2.532559 -0.929250 15 6 0 0.475829 -1.395614 0.874107 16 6 0 -3.959174 -0.888798 0.467916 17 6 0 -3.520971 -0.258242 -1.770970 18 6 0 2.648809 -0.981801 1.064798 19 6 0 -5.295038 -1.111728 0.193885 20 6 0 -4.854975 -0.468482 -2.098801 21 6 0 -3.099359 2.671319 1.364271 22 6 0 2.405620 -1.334670 2.360992 23 6 0 -5.718577 -0.891589 -1.105076 24 6 0 3.945435 -0.568349 0.497399 25 6 0 -2.664419 3.753314 -0.371656 26 6 0 5.125016 -0.624059 1.248530 27 6 0 4.006331 -0.107668 -0.821912 28 6 0 6.332195 -0.226184 0.702672 29 6 0 5.208915 0.291837 -1.378935 30 6 0 6.379045 0.234991 -0.616896 31 6 0 7.627757 0.647640 -1.187548 32 1 0 -1.534389 -2.011848 1.025331 33 1 0 -0.367358 1.031235 1.152865 34 1 0 -1.840874 0.414380 1.931295 35 1 0 -0.152133 -2.126614 -1.698677 36 1 0 -1.796702 -2.698738 -1.361673 37 1 0 -0.410325 -3.496114 -0.604033 38 1 0 -1.061908 1.216694 -1.354008 39 1 0 -2.822828 0.065048 -2.532460 40 1 0 -5.975419 -1.444178 0.967238 41 1 0 -5.224031 -0.310140 -3.104699 42 1 0 -3.501610 2.306772 2.298589 43 1 0 3.091890 -1.375274 3.193038 44 1 0 -2.689564 4.510793 -1.142076 45 1 0 5.107731 -0.987293 2.269385 46 1 0 3.094596 -0.066065 -1.404041 47 1 0 7.240172 -0.273781 1.292396 48 1 0 5.246044 0.648950 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621151 4.258393 6.295939 0.000000 5 N 5.098853 3.609374 6.181588 2.939057 0.000000 6 N 2.557018 5.304005 8.710258 3.123689 4.799997 7 N 5.965155 4.731240 6.519585 2.783508 1.353620 8 N 7.173633 4.977787 6.380159 4.795127 2.186329 9 N 9.344852 12.814168 15.787047 9.536453 11.060697 10 C 3.868215 2.879221 5.666505 1.409208 2.480752 11 C 2.833561 3.073077 6.359760 2.392442 3.842352 12 C 3.690267 2.947932 6.374281 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913778 14 C 3.907563 4.078740 6.383881 2.817894 5.030544 15 C 1.746420 4.122556 7.830925 3.028296 4.311534 16 C 5.224231 1.354168 3.585332 3.732544 3.468018 17 C 6.263107 3.610770 3.609324 2.750839 3.655401 18 C 2.534896 6.231381 9.970691 4.402063 5.658817 19 C 6.523383 2.334337 2.343256 4.864555 4.503754 20 C 7.400924 4.104795 2.352578 4.138415 4.649515 21 C 5.974331 3.823206 6.096948 4.213013 1.339807 22 C 1.715954 5.987190 10.143480 5.145492 5.886042 23 C 7.484978 3.585755 1.342516 4.990994 4.981493 24 C 3.981276 7.611443 11.132780 5.194479 6.606774 25 C 7.101058 5.371579 6.596007 4.028466 2.091107 26 C 4.702331 8.697066 12.431398 6.561037 7.739778 27 C 4.972724 8.035803 11.077409 4.907425 6.668943 28 C 6.075434 9.970153 13.536623 7.480938 8.751579 29 C 6.288948 9.396971 12.299246 6.075922 7.816927 30 C 6.760021 10.287463 13.479585 7.274947 8.788613 31 C 8.189623 11.681913 14.744558 8.502932 10.026616 32 H 2.768343 2.316958 6.059561 3.303623 4.109165 33 H 3.302332 3.874603 7.430177 2.594449 2.073586 34 H 3.426755 2.292640 6.335061 3.354312 2.059989 35 H 4.375188 4.935868 6.942033 2.530218 5.197004 36 H 4.777780 3.898593 5.454466 3.106195 5.180181 37 H 3.805479 4.584555 7.067699 3.846042 5.941346 38 H 5.231090 4.596657 6.384624 0.976351 2.453994 39 H 6.480290 4.487372 4.492150 2.334599 3.854112 40 H 6.918751 2.572204 2.608139 5.835071 5.204733 41 H 8.358691 5.187642 2.592095 4.761303 5.444793 42 H 5.873649 3.460055 6.132855 4.887695 2.128966 43 H 2.451548 6.799481 11.102268 6.189620 6.712682 44 H 8.037842 6.371234 7.086746 4.624115 3.132392 45 H 4.431611 8.669615 12.663310 7.057687 7.992771 46 H 4.903115 7.418955 10.158656 3.976433 6.005698 47 H 6.773650 10.826310 14.527367 8.519939 9.660878 48 H 7.111389 9.874371 12.421814 6.227048 8.113312 6 7 8 9 10 6 N 0.000000 7 N 5.093196 0.000000 8 N 6.947707 2.248898 0.000000 9 N 7.609872 10.680518 12.642809 0.000000 10 C 3.224681 2.979995 4.502942 10.372232 0.000000 11 C 2.493755 4.459134 5.942740 10.045717 1.559517 12 C 3.568214 2.435994 3.608315 10.405338 1.545850 13 C 4.668198 3.413901 4.411675 11.817380 1.534908 14 C 3.027313 5.387646 7.030874 10.102394 2.553246 15 C 1.294894 4.904322 6.495948 8.865637 2.559135 16 C 5.508112 4.296597 4.685475 12.907885 2.568488 17 C 5.502007 3.690970 4.730466 12.220632 2.550360 18 C 1.380567 6.006289 7.749442 6.860023 4.441387 19 C 6.838258 5.214138 5.233361 14.207314 3.858552 20 C 6.834373 4.712671 5.270133 13.576147 3.841790 21 C 6.039707 2.196551 1.321868 12.233171 3.608809 22 C 2.310578 6.499941 7.949276 7.762346 4.818612 23 C 7.385860 5.360446 5.483271 14.486435 4.323990 24 C 2.459530 6.715384 8.589027 5.385711 5.549938 25 C 6.396136 1.319570 1.353749 11.705313 4.131717 26 C 3.743326 7.901436 9.662806 4.826437 6.836966 27 C 2.835622 6.502034 8.556940 4.827242 5.604625 28 C 4.877913 8.754116 10.581018 3.505928 7.933824 29 C 4.218915 7.509802 9.577856 3.506099 6.895690 30 C 5.071038 8.581712 10.544784 2.591169 7.962253 31 C 6.470540 9.713621 11.681175 1.157571 9.283552 32 H 3.325163 4.971260 6.098617 10.933563 2.140047 33 H 2.951507 2.743606 4.155586 9.429157 2.160037 34 H 4.047362 3.307181 3.916463 11.085979 2.190176 35 H 2.800506 5.296366 7.178661 9.321619 2.831436 36 H 4.063914 5.512390 6.991802 11.066415 2.771018 37 H 3.260303 6.391624 7.987822 10.147541 3.500365 38 H 3.788404 1.936377 4.070615 9.705255 1.941835 39 H 5.285140 3.541957 4.966336 11.529385 2.717360 40 H 7.564617 6.049111 5.785977 15.040504 4.718577 41 H 7.581926 5.288360 5.856451 13.996083 4.713669 42 H 6.386349 3.225862 2.150125 12.831837 4.018113 43 H 3.353033 7.361698 8.692821 7.728326 5.838064 44 H 7.104400 2.100426 2.150102 11.873647 4.966251 45 H 4.102476 8.320188 9.925628 5.627655 7.129281 46 H 2.456162 5.747394 7.888943 5.644797 4.820546 47 H 5.842588 9.707836 11.458186 3.488538 8.913233 48 H 4.847531 7.635368 9.765417 3.488565 7.219180 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150295 3.095340 1.391945 3.818641 4.482311 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677314 4.447533 5.913080 4.281670 2.220235 19 C 4.428746 4.394623 2.447022 4.838490 5.817749 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908811 2.534344 3.634445 6.131030 5.437110 22 C 3.915861 4.591311 6.199821 4.752886 2.436930 23 C 5.063108 5.076352 2.789100 5.180202 6.522413 24 C 4.944727 5.565175 7.049314 5.337741 3.586703 25 C 5.647765 3.482866 4.230581 6.577864 6.158291 26 C 6.169478 6.707332 8.342668 6.602225 4.727624 27 C 5.224437 5.801304 7.058301 5.391875 4.123072 28 C 7.360381 7.830105 9.444386 7.679144 5.974444 29 C 6.585159 7.066694 8.326638 6.662308 5.506886 30 C 7.541999 7.989973 9.440532 7.708104 6.303167 31 C 8.921024 9.314670 10.743307 9.019284 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800626 1.090878 3.464902 4.150936 2.584234 34 H 2.763594 1.088427 2.829343 4.234781 3.124233 35 H 2.166123 4.184942 3.545958 1.089664 2.747347 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717033 38 H 3.226266 2.421531 2.732428 3.781750 3.762085 39 H 3.769773 3.874664 2.128794 3.657343 4.961791 40 H 5.135174 5.076605 3.422168 5.610734 6.452103 41 H 5.629617 5.706792 3.420859 5.400962 7.035451 42 H 5.100028 2.872167 3.948760 6.410303 5.617547 43 H 4.949695 5.471046 7.202028 5.791724 3.495944 44 H 6.495766 4.466435 5.026151 7.293371 6.997882 45 H 6.352801 6.889998 8.610550 6.900621 4.854693 46 H 4.573725 5.193799 6.211203 4.641296 3.716933 47 H 8.298170 8.735670 10.428523 8.649609 6.869484 48 H 7.048105 7.490955 8.572897 6.996063 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828712 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770566 4.311592 6.817360 4.527942 4.993336 22 C 6.655309 7.304538 1.365202 8.002885 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809538 1.474491 9.261410 9.175917 25 C 4.891879 4.334091 7.260517 5.559553 5.060151 26 C 9.121511 9.165386 2.508653 10.484637 10.527538 27 C 8.106978 7.588389 2.483274 9.410390 8.960099 28 C 10.315351 10.158977 3.777490 11.672001 11.535152 29 C 9.426485 8.755980 3.761400 10.713393 10.118210 30 C 10.455549 9.979252 4.268880 11.779441 11.353154 31 C 11.805006 11.200675 5.702461 13.114966 12.565615 32 H 2.729750 3.852394 4.308329 3.955249 4.813363 33 H 4.129991 4.489637 3.627304 5.458384 5.741184 34 H 2.885645 4.120912 4.780940 4.156783 5.109396 35 H 4.551910 3.852935 4.097886 5.573263 5.002622 36 H 3.361483 3.016065 5.347728 4.144480 3.856220 37 H 4.532273 4.639145 4.297100 5.493849 5.581737 38 H 4.018290 2.897634 4.945041 5.073156 4.216858 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637165 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711118 4.810508 7.082698 4.396852 5.373144 43 H 7.574989 8.343804 2.209195 8.910944 9.590541 44 H 5.775775 4.881644 7.971017 6.339245 5.513394 45 H 9.244662 9.555652 2.738131 10.608524 10.890626 46 H 7.344167 6.628521 2.670667 8.604227 7.990012 47 H 11.246483 11.188684 4.651205 12.611121 12.563069 48 H 9.763954 8.836358 4.628264 10.997767 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880856 0.000000 23 C 5.064809 8.843784 0.000000 24 C 7.802309 2.535992 9.801303 0.000000 25 C 2.091251 7.685066 5.607220 7.944948 0.000000 26 C 8.860770 3.022856 11.099304 1.399540 9.080843 27 C 7.936812 3.768114 9.760560 1.398756 7.720675 28 C 9.888753 4.404176 12.203763 2.419884 9.895942 29 C 9.067223 4.948842 10.994798 2.420110 8.659436 30 C 9.985031 5.207664 12.159768 2.794542 9.706853 31 C 11.210622 6.617582 13.435053 4.228140 10.781455 32 H 4.949350 4.215000 4.827115 5.691298 6.038679 33 H 3.193492 3.840114 6.118096 4.646342 3.874322 34 H 2.645576 4.612648 5.095261 6.041786 4.138876 35 H 6.409988 4.863145 5.732622 4.903163 6.530400 36 H 6.161590 5.777406 4.325822 6.400535 6.584987 37 H 7.010160 4.625231 5.933981 5.362612 7.595337 38 H 3.695427 5.686337 5.117752 5.629172 3.157135 39 H 4.696129 7.296694 3.367186 7.442488 4.277555 40 H 5.036533 8.496843 2.160048 9.970515 6.306289 41 H 5.777112 9.441134 2.140363 9.854994 5.525649 42 H 1.080579 6.939694 5.170047 8.183464 3.150172 43 H 7.619111 1.079313 9.814889 2.940431 8.493795 44 H 3.135821 8.508926 6.193708 8.515209 1.080719 45 H 9.031113 2.725889 11.340419 2.160181 9.479176 46 H 7.315865 4.032309 8.856798 2.142823 6.987112 47 H 10.751031 5.063623 13.193132 3.402070 10.820697 48 H 9.376430 5.889393 11.147965 3.402579 8.736884 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806134 6.143109 8.073157 7.520612 8.388542 33 H 5.737188 4.932140 6.831383 6.168594 7.019973 34 H 7.075885 6.484017 8.289686 7.789234 8.607701 35 H 6.228322 4.705069 7.171096 5.889989 7.028777 36 H 7.682944 6.378101 8.743798 7.617251 8.718044 37 H 6.505436 5.570986 7.606675 6.820917 7.747055 38 H 6.959857 5.265369 7.809264 6.338707 7.541542 39 H 8.828306 7.042245 9.714183 8.117324 9.400677 40 H 11.134244 10.228521 12.370565 11.558876 12.568288 41 H 11.231738 9.510609 12.167559 10.591837 11.879297 42 H 9.171209 8.481523 10.279424 9.667337 10.508077 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651392 8.140498 10.355395 8.957772 10.039820 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339457 3.261684 0.000000 34 H 9.971787 2.607928 1.776995 0.000000 35 H 8.275531 3.056800 4.260238 4.741855 0.000000 36 H 10.002448 2.497681 4.720023 4.531786 1.773557 37 H 9.062116 2.474144 4.856482 4.875071 1.772128 38 H 8.709868 4.038313 2.607913 3.470405 3.481982 39 H 10.552863 4.316416 4.532601 4.583816 3.554039 40 H 13.930728 4.477541 6.132901 4.634448 6.440768 41 H 13.029246 5.793653 6.596470 6.109985 5.567821 42 H 11.780012 4.913413 3.572564 2.544425 6.844856 43 H 6.622371 5.148460 4.681878 5.396944 5.917522 44 H 11.016948 6.969716 4.771449 5.191001 7.127660 45 H 4.579729 6.834848 5.941185 7.096626 6.686534 46 H 4.594104 5.578119 4.441504 5.976131 3.856671 47 H 2.673828 8.949029 7.719913 9.129466 8.186921 48 H 2.673286 8.049715 6.655117 8.309833 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816386 0.000000 39 H 3.172096 4.713902 2.411612 0.000000 40 H 4.945648 6.135927 6.050703 4.946158 0.000000 41 H 4.526603 6.290908 4.766488 2.496798 4.293169 42 H 6.431124 7.187123 4.525691 5.368901 4.686347 43 H 6.811407 5.584014 6.681913 8.357017 9.336756 44 H 7.267928 8.342360 3.680390 4.659997 7.120936 45 H 7.986540 6.708179 7.486721 9.330537 11.168731 46 H 5.554957 4.968875 4.350230 6.025481 9.475617 47 H 9.725718 8.515279 8.840221 10.770715 13.271300 48 H 7.866938 7.239288 6.419504 8.091030 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245838 0.000000 43 H 10.485730 7.604718 0.000000 44 H 5.789370 4.165970 9.320097 0.000000 45 H 11.665532 9.218052 2.251062 10.132366 0.000000 46 H 8.494196 7.927784 4.779870 7.380567 4.288990 47 H 13.217115 11.093132 4.694036 11.287979 2.451716 48 H 10.537395 10.067846 6.327537 8.914824 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745623 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712668080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2426 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2724 1530. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000727 -0.000003542 -0.000002476 2 9 0.000000532 -0.000002502 -0.000000503 3 9 -0.000000346 0.000001700 0.000000492 4 8 -0.000000302 0.000001776 0.000000692 5 7 0.000000126 -0.000000986 0.000003483 6 7 0.000000097 -0.000000242 -0.000001677 7 7 -0.000000047 0.000000519 0.000004496 8 7 -0.000000118 -0.000001213 0.000006168 9 7 -0.000000532 0.000002525 -0.000000782 10 6 -0.000000134 0.000000164 0.000000255 11 6 0.000000106 -0.000000416 -0.000001784 12 6 0.000000243 -0.000001415 0.000001613 13 6 -0.000000119 0.000000517 0.000000276 14 6 -0.000000163 0.000001209 -0.000003172 15 6 0.000000332 -0.000001279 -0.000001913 16 6 0.000000166 -0.000000812 -0.000000021 17 6 -0.000000429 0.000002267 0.000000725 18 6 0.000000283 -0.000001502 -0.000001993 19 6 0.000000136 -0.000000447 0.000000049 20 6 -0.000000545 0.000002708 0.000000764 21 6 0.000000332 -0.000002114 0.000004664 22 6 0.000000691 -0.000003173 -0.000002335 23 6 -0.000000290 0.000001311 0.000000374 24 6 0.000000187 -0.000000601 -0.000001707 25 6 -0.000000195 0.000000358 0.000005959 26 6 0.000000356 -0.000001605 -0.000002100 27 6 -0.000000228 0.000001249 -0.000001126 28 6 0.000000167 -0.000000837 -0.000001752 29 6 -0.000000471 0.000002022 -0.000000912 30 6 -0.000000216 0.000001023 -0.000001256 31 6 -0.000000144 0.000001889 -0.000001134 32 1 0.000000332 -0.000001488 -0.000002230 33 1 0.000000291 -0.000001656 0.000001626 34 1 0.000000505 -0.000002736 0.000001174 35 1 -0.000000382 0.000002304 -0.000002760 36 1 -0.000000264 0.000001792 -0.000003111 37 1 -0.000000055 0.000000796 -0.000004579 38 1 -0.000000385 0.000001789 0.000002070 39 1 -0.000000683 0.000003356 0.000000971 40 1 0.000000296 -0.000001539 -0.000000268 41 1 -0.000000824 0.000004084 0.000001080 42 1 0.000000521 -0.000003298 0.000004201 43 1 0.000000902 -0.000004317 -0.000002595 44 1 -0.000000463 0.000001455 0.000007033 45 1 0.000000638 -0.000002969 -0.000002606 46 1 -0.000000350 0.000001987 -0.000000795 47 1 0.000000372 -0.000001557 -0.000002175 48 1 -0.000000652 0.000003446 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007033 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000065 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= 8.64D-12 DEPred=-6.77D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.99525940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.689751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737093 2.564728 2 9 0 -3.544769 -1.107340 1.738466 3 9 0 -7.011348 -1.099588 -1.401395 4 8 0 -0.866038 0.263481 -1.274695 5 7 0 -2.120251 2.042324 0.700330 6 7 0 1.542525 -1.025604 0.240068 7 7 0 -1.828641 2.733627 -0.426325 8 7 0 -3.467616 3.764047 0.718026 9 7 0 8.636027 0.981187 -1.648104 10 6 0 -1.556161 -0.220561 -0.145403 11 6 0 -0.890703 -1.571313 0.260462 12 6 0 -1.423944 0.804102 1.004484 13 6 0 -3.034900 -0.459605 -0.480259 14 6 0 -0.808305 -2.532564 -0.929253 15 6 0 0.475833 -1.395625 0.874105 16 6 0 -3.959169 -0.888774 0.467926 17 6 0 -3.520967 -0.258237 -1.770967 18 6 0 2.648813 -0.981815 1.064795 19 6 0 -5.295035 -1.111691 0.193902 20 6 0 -4.854974 -0.468465 -2.098791 21 6 0 -3.099388 2.671280 1.364248 22 6 0 2.405625 -1.334691 2.360987 23 6 0 -5.718577 -0.891555 -1.105060 24 6 0 3.945439 -0.568357 0.497398 25 6 0 -2.664442 3.753291 -0.371667 26 6 0 5.125018 -0.624057 1.248533 27 6 0 4.006335 -0.107681 -0.821915 28 6 0 6.332195 -0.226173 0.702678 29 6 0 5.208918 0.291833 -1.378935 30 6 0 6.379045 0.234999 -0.616892 31 6 0 7.627756 0.647660 -1.187539 32 1 0 -1.534389 -2.011848 1.025329 33 1 0 -0.367341 1.031240 1.152851 34 1 0 -1.840846 0.414379 1.931297 35 1 0 -0.152129 -2.126623 -1.698678 36 1 0 -1.796704 -2.698734 -1.361678 37 1 0 -0.410337 -3.496121 -0.604034 38 1 0 -1.061895 1.216692 -1.354010 39 1 0 -2.822823 0.065042 -2.532460 40 1 0 -5.975418 -1.444126 0.967260 41 1 0 -5.224033 -0.310124 -3.104689 42 1 0 -3.501651 2.306719 2.298556 43 1 0 3.091896 -1.375300 3.193032 44 1 0 -2.689592 4.510770 -1.142087 45 1 0 5.107732 -0.987286 2.269390 46 1 0 3.094601 -0.066087 -1.404046 47 1 0 7.240170 -0.273759 1.292405 48 1 0 5.246047 0.648943 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621156 4.258391 6.295939 0.000000 5 N 5.098861 3.609344 6.181561 2.939057 0.000000 6 N 2.557018 5.304002 8.710260 3.123688 4.799995 7 N 5.965164 4.731220 6.519567 2.783515 1.353620 8 N 7.173648 4.977716 6.380041 4.795113 2.186329 9 N 9.344852 12.814156 15.787047 9.536444 11.060681 10 C 3.868218 2.879219 5.666505 1.409209 2.480748 11 C 2.833561 3.073082 6.359764 2.392443 3.842349 12 C 3.690273 2.947921 6.374275 2.407943 1.452772 13 C 5.022895 2.366911 4.131611 2.420320 2.913764 14 C 3.907560 4.078752 6.383893 2.817895 5.030541 15 C 1.746420 4.122556 7.830927 3.028299 4.311536 16 C 5.224231 1.354168 3.585332 3.732543 3.467992 17 C 6.263107 3.610770 3.609324 2.750840 3.655392 18 C 2.534896 6.231376 9.970691 4.402063 5.658819 19 C 6.523383 2.334337 2.343256 4.864555 4.503724 20 C 7.400924 4.104795 2.352579 4.138417 4.649500 21 C 5.974343 3.823136 6.096856 4.213000 1.339807 22 C 1.715954 5.987187 10.143479 5.145495 5.886048 23 C 7.484979 3.585756 1.342516 4.990994 4.981468 24 C 3.981276 7.611436 11.132780 5.194476 6.606772 25 C 7.101072 5.371534 6.595936 4.028460 2.091107 26 C 4.702330 8.697057 12.431397 6.561032 7.739770 27 C 4.972724 8.035797 11.077410 4.907421 6.668943 28 C 6.075434 9.970142 13.536622 7.480931 8.751568 29 C 6.288948 9.396962 12.299246 6.075916 7.816923 30 C 6.760021 10.287452 13.479585 7.274940 8.788603 31 C 8.189623 11.681902 14.744557 8.502924 10.026603 32 H 2.768343 2.316965 6.059562 3.303624 4.109157 33 H 3.302353 3.874599 7.430171 2.594443 2.073587 34 H 3.426748 2.292633 6.335064 3.354311 2.059988 35 H 4.375182 4.935878 6.942050 2.530222 5.197005 36 H 4.777779 3.898610 5.454481 3.106191 5.180173 37 H 3.805475 4.584566 7.067709 3.846045 5.941342 38 H 5.231095 4.596650 6.384622 0.976351 2.453996 39 H 6.480290 4.487371 4.492150 2.334601 3.854112 40 H 6.918752 2.572205 2.608138 5.835071 5.204699 41 H 8.358692 5.187642 2.592095 4.761305 5.444781 42 H 5.873661 3.459966 6.132743 4.887679 2.128966 43 H 2.451548 6.799477 11.102266 6.189623 6.712689 44 H 8.037857 6.371191 7.086673 4.624110 3.132391 45 H 4.431610 8.669605 12.663308 7.057682 7.992761 46 H 4.903115 7.418950 10.158658 3.976431 6.005704 47 H 6.773649 10.826298 14.527365 8.519932 9.660864 48 H 7.111389 9.874364 12.421816 6.227043 8.113309 6 7 8 9 10 6 N 0.000000 7 N 5.093197 0.000000 8 N 6.947713 2.248898 0.000000 9 N 7.609873 10.680499 12.642826 0.000000 10 C 3.224676 2.979997 4.502917 10.372222 0.000000 11 C 2.493755 4.459138 5.942719 10.045718 1.559517 12 C 3.568206 2.435992 3.608313 10.405316 1.545851 13 C 4.668196 3.413897 4.411616 11.817372 1.534907 14 C 3.027315 5.387651 7.030844 10.102405 2.553247 15 C 1.294894 4.904328 6.495950 8.865638 2.559135 16 C 5.508110 4.296582 4.685394 12.907877 2.568487 17 C 5.502005 3.690972 4.730401 12.220628 2.550361 18 C 1.380567 6.006292 7.749462 6.860024 4.441384 19 C 6.838258 5.214118 5.233257 14.207308 3.858551 20 C 6.834374 4.712666 5.270045 13.576145 3.841790 21 C 6.039709 2.196551 1.321868 12.233178 3.608786 22 C 2.310579 6.499948 7.949302 7.762345 4.818612 23 C 7.385861 5.360431 5.483164 14.486432 4.323989 24 C 2.459530 6.715382 8.589050 5.385711 5.549933 25 C 6.396142 1.319570 1.353749 11.705317 4.131704 26 C 3.743326 7.901427 9.662828 4.826437 6.836959 27 C 2.835621 6.502035 8.556964 4.827242 5.604620 28 C 4.877913 8.754103 10.581039 3.505928 7.933816 29 C 4.218915 7.509798 9.577879 3.506100 6.895683 30 C 5.071038 8.581700 10.544806 2.591170 7.962245 31 C 6.470541 9.713606 11.681195 1.157571 9.283543 32 H 3.325164 4.971259 6.098587 10.933566 2.140046 33 H 2.951502 2.743596 4.155601 9.429129 2.160037 34 H 4.047345 3.307180 3.916463 11.085948 2.190177 35 H 2.800505 5.296376 7.178642 9.321627 2.831438 36 H 4.063915 5.512390 6.991756 11.066423 2.771016 37 H 3.260312 6.391629 7.987793 10.147564 3.500365 38 H 3.788401 1.936386 4.070607 9.705238 1.941836 39 H 5.285138 3.541969 4.966291 11.529382 2.717360 40 H 7.564617 6.049087 5.785866 15.040498 4.718576 41 H 7.581927 5.288359 5.856365 13.996085 4.713670 42 H 6.386350 3.225862 2.150125 12.831851 4.018085 43 H 3.353033 7.361705 8.692856 7.728325 5.838065 44 H 7.104408 2.100426 2.150102 11.873654 4.966239 45 H 4.102476 8.320176 9.925648 5.627656 7.129274 46 H 2.456161 5.747403 7.888967 5.644798 4.820543 47 H 5.842589 9.707819 11.458206 3.488538 8.913224 48 H 4.847530 7.635365 9.765440 3.488566 7.219173 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075140 0.000000 15 C 1.508259 2.909459 3.877587 2.488722 0.000000 16 C 3.150299 3.095333 1.391945 3.818651 4.482312 17 C 3.573396 3.637196 1.393821 3.638623 4.925897 18 C 3.677313 4.447526 5.913078 4.281671 2.220235 19 C 4.428750 4.394616 2.447022 4.838502 5.817750 20 C 4.743184 4.798094 2.435651 4.690827 6.173754 21 C 4.908791 2.534343 3.634391 6.131003 5.437109 22 C 3.915862 4.591311 6.199820 4.752886 2.436930 23 C 5.063111 5.076347 2.789100 5.180212 6.522415 24 C 4.944727 5.565164 7.049310 5.337744 3.586704 25 C 5.647755 3.482864 4.230546 6.577850 6.158296 26 C 6.169479 6.707317 8.342663 6.602231 4.727624 27 C 5.224436 5.801294 7.058298 5.391876 4.123072 28 C 7.360381 7.830086 9.444380 7.679152 5.974444 29 C 6.585158 7.066680 8.326633 6.662311 5.506886 30 C 7.541999 7.989955 9.440525 7.708111 6.303168 31 C 8.921024 9.314650 10.743301 9.019293 7.718509 32 H 1.092440 2.818193 2.632069 2.149123 2.107983 33 H 2.800633 1.090878 3.464901 4.150940 2.584243 34 H 2.763590 1.088427 2.829349 4.234779 3.124223 35 H 2.166123 4.184943 3.545965 1.089664 2.747345 36 H 2.173305 4.243528 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226267 2.421529 2.732428 3.781751 3.762087 39 H 3.769769 3.874667 2.128793 3.657337 4.961791 40 H 5.135179 5.076596 3.422168 5.610750 6.452106 41 H 5.629617 5.706792 3.420859 5.400964 7.035452 42 H 5.100001 2.872168 3.948698 6.410267 5.617543 43 H 4.949695 5.471046 7.202027 5.791723 3.495944 44 H 6.495758 4.466432 5.026120 7.293359 6.997889 45 H 6.352802 6.889981 8.610544 6.900629 4.854693 46 H 4.573723 5.193794 6.211202 4.641294 3.716933 47 H 8.298172 8.735649 10.428516 8.649619 6.869485 48 H 7.048104 7.490942 8.572893 6.996066 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635535 6.828711 0.000000 19 C 1.381781 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770490 4.311539 6.817374 4.527851 4.993267 22 C 6.655308 7.304538 1.365202 8.002884 8.564827 23 C 2.360044 2.382019 8.644630 1.383889 1.382865 24 C 7.911154 7.809536 1.474491 9.261408 9.175916 25 C 4.891830 4.334055 7.260532 5.559491 5.060100 26 C 9.121505 9.165383 2.508653 10.484633 10.527536 27 C 8.106975 7.588388 2.483274 9.410388 8.960099 28 C 10.315344 10.158974 3.777490 11.671995 11.535151 29 C 9.426480 8.755978 3.761400 10.713390 10.118210 30 C 10.455542 9.979249 4.268880 11.779436 11.353153 31 C 11.804999 11.200671 5.702461 13.114961 12.565614 32 H 2.729753 3.852390 4.308330 3.955251 4.813361 33 H 4.129988 4.489635 3.627303 5.458379 5.741180 34 H 2.885646 4.120919 4.780922 4.156784 5.109402 35 H 4.551921 3.852941 4.097883 5.573278 5.002632 36 H 3.361496 3.016061 5.347728 4.144497 3.856223 37 H 4.532280 4.639142 4.297106 5.493859 5.581738 38 H 4.018287 2.897637 4.945038 5.073152 4.216859 39 H 3.347142 1.082491 6.631362 3.863881 2.145306 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163780 8.934062 3.395327 1.083101 42 H 3.711025 4.810446 7.082714 4.396740 5.373061 43 H 7.574987 8.343804 2.209195 8.910942 9.590541 44 H 5.775729 4.881609 7.971035 6.339185 5.513342 45 H 9.244656 9.555649 2.738131 10.608519 10.890624 46 H 7.344165 6.628521 2.670667 8.604227 7.990014 47 H 11.246475 11.188680 4.651205 12.611115 12.563067 48 H 9.763949 8.836357 4.628265 10.997765 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880876 0.000000 23 C 5.064723 8.843784 0.000000 24 C 7.802324 2.535992 9.801302 0.000000 25 C 2.091251 7.685085 5.607156 7.944963 0.000000 26 C 8.860783 3.022855 11.099302 1.399540 9.080853 27 C 7.936827 3.768115 9.760560 1.398756 7.720692 28 C 9.888765 4.404175 12.203760 2.419884 9.895950 29 C 9.067236 4.948843 10.994797 2.420110 8.659450 30 C 9.985043 5.207663 12.159766 2.794542 9.706862 31 C 11.210632 6.617582 13.435051 4.228140 10.781462 32 H 4.949321 4.215001 4.827115 5.691299 6.038663 33 H 3.193510 3.840124 6.118091 4.646331 3.874325 34 H 2.645576 4.612634 5.095265 6.041765 4.138875 35 H 6.409970 4.863141 5.732636 4.903162 6.530395 36 H 6.161550 5.777406 4.325834 6.400536 6.584961 37 H 7.010133 4.625232 5.933988 5.362624 7.595325 38 H 3.695420 5.686339 5.117751 5.629165 3.157133 39 H 4.696094 7.296694 3.367186 7.442486 4.277533 40 H 5.036438 8.496842 2.160048 9.970513 6.306222 41 H 5.777048 9.441135 2.140363 9.854995 5.525600 42 H 1.080579 6.939717 5.169943 8.183482 3.150171 43 H 7.619138 1.079313 9.814889 2.940431 8.493818 44 H 3.135821 8.508947 6.193645 8.515226 1.080719 45 H 9.031124 2.725887 11.340416 2.160181 9.479184 46 H 7.315882 4.032309 8.856800 2.142823 6.987133 47 H 10.751041 5.063622 13.193129 3.402070 10.820703 48 H 9.376443 5.889394 11.147965 3.402579 8.736899 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398621 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452350 1.433598 32 H 6.806136 6.143109 8.073159 7.520613 8.388543 33 H 5.737173 4.932127 6.831363 6.168575 7.019951 34 H 7.075858 6.483999 8.289657 7.789211 8.607674 35 H 6.228325 4.705068 7.171101 5.889991 7.028781 36 H 7.682949 6.378100 8.743805 7.617252 8.718048 37 H 6.505452 5.570995 7.606694 6.820930 7.747072 38 H 6.959847 5.265362 7.809251 6.338697 7.541529 39 H 8.828303 7.042244 9.714180 8.117322 9.400674 40 H 11.134240 10.228520 12.370560 11.558873 12.568284 41 H 11.231738 9.510611 12.167560 10.591839 11.879298 42 H 9.171227 8.481540 10.279441 9.667353 10.508094 43 H 2.911877 4.308463 4.245220 5.306975 5.283363 44 H 9.651406 8.140518 10.355406 8.957789 10.039833 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403225 2.155409 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339432 3.261694 0.000000 34 H 9.971758 2.607925 1.776995 0.000000 35 H 8.275537 3.056800 4.260238 4.741853 0.000000 36 H 10.002455 2.497683 4.720025 4.531788 1.773557 37 H 9.062137 2.474143 4.856489 4.875066 1.772129 38 H 8.709853 4.038313 2.607902 3.470405 3.481986 39 H 10.552860 4.316410 4.532599 4.583824 3.554040 40 H 13.930723 4.477546 6.132896 4.634447 6.440785 41 H 13.029247 5.793650 6.596466 6.109993 5.567831 42 H 11.780027 4.913375 3.572589 2.544426 6.844830 43 H 6.622370 5.148461 4.681889 5.396931 5.917517 44 H 11.016957 6.969701 4.771449 5.190999 7.127657 45 H 4.579729 6.834851 5.941171 7.096598 6.686538 46 H 4.594105 5.578118 4.441496 5.976119 3.856666 47 H 2.673828 8.949032 7.719891 9.129434 8.186927 48 H 2.673286 8.049715 6.655099 8.309813 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983787 4.816388 0.000000 39 H 3.172083 4.713895 2.411620 0.000000 40 H 4.945669 6.135942 6.050699 4.946158 0.000000 41 H 4.526602 6.290908 4.766491 2.496799 4.293169 42 H 6.431075 7.187087 4.525683 5.368858 4.686226 43 H 6.811407 5.584015 6.681915 8.357018 9.336754 44 H 7.267903 8.342350 3.680388 4.659977 7.120869 45 H 7.986547 6.708197 7.486711 9.330534 11.168726 46 H 5.554952 4.968877 4.350228 6.025481 9.475618 47 H 9.725726 8.515301 8.840206 10.770711 13.271294 48 H 7.866937 7.239299 6.419494 8.091028 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245760 0.000000 43 H 10.485731 7.604750 0.000000 44 H 5.789319 4.165970 9.320122 0.000000 45 H 11.665532 9.218069 2.251058 10.132376 0.000000 46 H 8.494199 7.927800 4.779872 7.380591 4.288990 47 H 13.217115 11.093148 4.694034 11.287987 2.451716 48 H 10.537397 10.067862 6.327538 8.914844 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745647 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7735560713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3498 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3109 1660. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000791 -0.000003566 -0.000002347 2 9 0.000000461 -0.000002631 -0.000000296 3 9 -0.000000367 0.000001643 0.000000414 4 8 -0.000000421 0.000001546 0.000000775 5 7 0.000000259 -0.000001033 0.000003322 6 7 -0.000000045 -0.000000591 -0.000001692 7 7 -0.000000551 0.000000645 0.000004574 8 7 0.000000191 -0.000000941 0.000006207 9 7 -0.000000376 0.000002475 -0.000000907 10 6 0.000000203 -0.000000097 0.000000183 11 6 0.000000186 -0.000000430 -0.000001911 12 6 0.000000204 -0.000001578 0.000001653 13 6 -0.000000028 0.000000541 0.000000458 14 6 -0.000000205 0.000001312 -0.000003033 15 6 0.000000223 -0.000000931 -0.000002160 16 6 0.000000286 -0.000000730 -0.000000203 17 6 -0.000000556 0.000002351 0.000000616 18 6 0.000000598 -0.000001178 -0.000001712 19 6 -0.000000246 -0.000000511 -0.000000240 20 6 -0.000000484 0.000002722 0.000000738 21 6 0.000000295 -0.000001917 0.000004581 22 6 0.000000605 -0.000003215 -0.000002523 23 6 -0.000000134 0.000001288 0.000000702 24 6 0.000000022 -0.000000595 -0.000001733 25 6 -0.000000111 0.000000349 0.000005858 26 6 0.000000275 -0.000001475 -0.000002150 27 6 -0.000000153 0.000001103 -0.000000956 28 6 0.000000284 -0.000000653 -0.000002239 29 6 -0.000000176 0.000002064 -0.000000801 30 6 -0.000000125 0.000000971 -0.000001153 31 6 -0.000000636 0.000001823 -0.000000851 32 1 0.000000349 -0.000001523 -0.000002255 33 1 0.000000223 -0.000001563 0.000001649 34 1 0.000000521 -0.000002771 0.000001229 35 1 -0.000000383 0.000002293 -0.000002793 36 1 -0.000000322 0.000001767 -0.000003142 37 1 -0.000000008 0.000000754 -0.000004613 38 1 -0.000000435 0.000001826 0.000002068 39 1 -0.000000678 0.000003366 0.000000914 40 1 0.000000369 -0.000001563 -0.000000257 41 1 -0.000000778 0.000004065 0.000001109 42 1 0.000000556 -0.000003346 0.000004335 43 1 0.000000880 -0.000004358 -0.000002591 44 1 -0.000000469 0.000001479 0.000007115 45 1 0.000000661 -0.000003051 -0.000002573 46 1 -0.000000409 0.000002044 -0.000000821 47 1 0.000000320 -0.000001624 -0.000002205 48 1 -0.000000663 0.000003440 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007115 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000750 RMS 0.000000102 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= 1.86D-11 DEPred=-2.69D-11 R=-6.93D-01 Trust test=-6.93D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.29231352D-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= 1.95861326D-03 Quartic linear search produced a step of -0.69927. Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 -0.00000 0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 -0.00000 0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 0.00000 -0.00000 2.70911 A1 1.56148 0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 -0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79641 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 -0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 -0.00000 0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 0.00000 1.94790 A22 1.89151 -0.00000 -0.00000 0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 0.00000 2.14019 A28 2.11238 -0.00000 -0.00000 0.00000 -0.00000 2.11237 A29 2.03061 -0.00000 -0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 -0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 -0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 0.00000 -0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 -0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 -0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 -0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 -0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 -0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 -0.00000 -0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 -0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 -0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 -0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 -0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 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-0.00000 -0.00065 D10 -0.97698 0.00000 0.00001 0.00000 0.00002 -0.97697 D11 1.11342 0.00000 0.00002 0.00000 0.00002 1.11344 D12 -3.11123 -0.00000 0.00001 0.00000 0.00002 -3.11121 D13 2.13486 0.00000 0.00004 0.00000 0.00004 2.13490 D14 -2.05793 0.00000 0.00004 0.00000 0.00004 -2.05788 D15 0.00061 0.00000 0.00004 0.00000 0.00004 0.00065 D16 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D18 -3.11820 -0.00000 -0.00002 -0.00000 -0.00002 -3.11822 D19 0.02880 -0.00000 -0.00002 -0.00000 -0.00002 0.02878 D20 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11929 D22 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D23 -3.13397 -0.00000 -0.00000 0.00000 -0.00000 -3.13397 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 0.00000 -0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 -0.00000 -0.00000 0.00000 0.00000 -3.14095 D28 -0.00713 -0.00000 -0.00000 0.00000 0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91608 -0.00000 -0.00000 -0.00000 -0.00001 -0.91609 D31 1.25362 0.00000 -0.00000 -0.00000 -0.00001 1.25361 D32 -2.98164 0.00000 -0.00000 -0.00000 -0.00001 -2.98165 D33 -2.98549 0.00000 -0.00000 -0.00000 -0.00001 -2.98550 D34 -0.81579 0.00000 -0.00000 -0.00000 -0.00001 -0.81580 D35 1.23213 0.00000 -0.00000 -0.00000 -0.00001 1.23213 D36 1.17730 -0.00000 -0.00000 -0.00000 -0.00001 1.17730 D37 -2.93618 -0.00000 -0.00000 -0.00000 -0.00001 -2.93618 D38 -0.88825 -0.00000 -0.00000 -0.00000 -0.00001 -0.88826 D39 1.16605 -0.00000 -0.00001 -0.00000 -0.00001 1.16604 D40 -0.92013 -0.00000 -0.00001 -0.00000 -0.00001 -0.92014 D41 -3.02202 0.00000 -0.00001 -0.00000 -0.00001 -3.02203 D42 -3.06684 -0.00000 -0.00001 -0.00000 -0.00001 -3.06685 D43 1.13017 -0.00000 -0.00001 -0.00000 -0.00001 1.13016 D44 -0.97172 0.00000 -0.00001 -0.00000 -0.00001 -0.97173 D45 -0.95594 -0.00000 -0.00001 -0.00000 -0.00001 -0.95595 D46 -3.04212 -0.00000 -0.00001 -0.00000 -0.00001 -3.04213 D47 1.13918 0.00000 -0.00001 -0.00000 -0.00001 1.13917 D48 -3.09706 -0.00000 -0.00001 0.00000 -0.00001 -3.09707 D49 0.04884 -0.00000 -0.00000 -0.00000 -0.00000 0.04883 D50 1.12768 -0.00000 -0.00001 0.00000 -0.00001 1.12767 D51 -2.00961 -0.00000 -0.00000 -0.00000 -0.00000 -2.00961 D52 -0.99022 -0.00000 -0.00001 0.00000 -0.00001 -0.99022 D53 2.15569 0.00000 -0.00000 -0.00000 -0.00000 2.15568 D54 1.12582 -0.00000 -0.00000 -0.00000 -0.00001 1.12582 D55 -0.97757 -0.00000 -0.00000 -0.00000 -0.00001 -0.97758 D56 -3.06613 -0.00000 -0.00000 -0.00000 -0.00001 -3.06613 D57 -1.07460 0.00000 -0.00000 -0.00000 -0.00001 -1.07461 D58 3.10519 0.00000 -0.00000 -0.00000 -0.00001 3.10518 D59 1.01663 -0.00000 -0.00000 -0.00000 -0.00001 1.01663 D60 -3.11870 -0.00000 -0.00000 -0.00000 -0.00001 -3.11871 D61 1.06109 -0.00000 -0.00000 -0.00000 -0.00001 1.06108 D62 -1.02746 -0.00000 -0.00000 -0.00000 -0.00001 -1.02747 D63 1.94311 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-0.00000 0.00000 -0.00195 D100 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D101 -3.13612 -0.00000 -0.00000 0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 -0.00000 0.00000 0.00000 0.01243 D103 0.00487 -0.00000 -0.00000 0.00000 -0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D105 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.123275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737062 2.564738 2 9 0 -3.544779 -1.107366 1.738456 3 9 0 -7.011340 -1.099626 -1.401425 4 8 0 -0.866041 0.263490 -1.274685 5 7 0 -2.120266 2.042329 0.700334 6 7 0 1.542526 -1.025598 0.240071 7 7 0 -1.828659 2.733627 -0.426324 8 7 0 -3.467598 3.764078 0.718050 9 7 0 8.636034 0.981147 -1.648123 10 6 0 -1.556167 -0.220557 -0.145397 11 6 0 -0.890702 -1.571306 0.260468 12 6 0 -1.423964 0.804105 1.004492 13 6 0 -3.034903 -0.459610 -0.480261 14 6 0 -0.808300 -2.532556 -0.929246 15 6 0 0.475833 -1.395610 0.874110 16 6 0 -3.959173 -0.888794 0.467915 17 6 0 -3.520964 -0.258239 -1.770971 18 6 0 2.648813 -0.981801 1.064798 19 6 0 -5.295036 -1.111722 0.193882 20 6 0 -4.854968 -0.468477 -2.098804 21 6 0 -3.099380 2.671305 1.364268 22 6 0 2.405623 -1.334662 2.360994 23 6 0 -5.718573 -0.891582 -1.105080 24 6 0 3.945440 -0.568352 0.497398 25 6 0 -2.664439 3.753307 -0.371655 26 6 0 5.125022 -0.624067 1.248526 27 6 0 4.006334 -0.107670 -0.821914 28 6 0 6.332201 -0.226193 0.702667 29 6 0 5.208919 0.291834 -1.378937 30 6 0 6.379050 0.234984 -0.616901 31 6 0 7.627761 0.647632 -1.187553 32 1 0 -1.534386 -2.011845 1.025335 33 1 0 -0.367362 1.031241 1.152873 34 1 0 -1.840877 0.414380 1.931299 35 1 0 -0.152133 -2.126610 -1.698675 36 1 0 -1.796700 -2.698738 -1.361666 37 1 0 -0.410320 -3.496109 -0.604029 38 1 0 -1.061905 1.216699 -1.354001 39 1 0 -2.822820 0.065050 -2.532459 40 1 0 -5.975419 -1.444169 0.967235 41 1 0 -5.224023 -0.310134 -3.104703 42 1 0 -3.501636 2.306753 2.298581 43 1 0 3.091894 -1.375262 3.193040 44 1 0 -2.689587 4.510786 -1.142075 45 1 0 5.107738 -0.987302 2.269381 46 1 0 3.094598 -0.066064 -1.404041 47 1 0 7.240179 -0.273793 1.292389 48 1 0 5.246047 0.648948 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621147 4.258392 6.295939 0.000000 5 N 5.098851 3.609364 6.181576 2.939057 0.000000 6 N 2.557018 5.304009 8.710259 3.123688 4.800007 7 N 5.965151 4.731233 6.519573 2.783509 1.353619 8 N 7.173633 4.977766 6.380118 4.795123 2.186329 9 N 9.344852 12.814172 15.787045 9.536452 11.060712 10 C 3.868212 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359763 2.392442 3.842352 12 C 3.690264 2.947928 6.374277 2.407944 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913772 14 C 3.907565 4.078740 6.383882 2.817896 5.030543 15 C 1.746420 4.122559 7.830928 3.028293 4.311537 16 C 5.224234 1.354168 3.585332 3.732543 3.468008 17 C 6.263106 3.610770 3.609324 2.750840 3.655396 18 C 2.534896 6.231386 9.970692 4.402060 5.658826 19 C 6.523387 2.334337 2.343256 4.864555 4.503742 20 C 7.400925 4.104795 2.352579 4.138416 4.649507 21 C 5.974330 3.823186 6.096918 4.213010 1.339807 22 C 1.715954 5.987195 10.143483 5.145487 5.886046 23 C 7.484982 3.585755 1.342516 4.990994 4.981482 24 C 3.981276 7.611448 11.132781 5.194476 6.606787 25 C 7.101057 5.371565 6.595979 4.028463 2.091107 26 C 4.702330 8.697072 12.431399 6.561035 7.739792 27 C 4.972724 8.035807 11.077408 4.907423 6.668956 28 C 6.075434 9.970158 13.536624 7.480936 8.751594 29 C 6.288948 9.396974 12.299244 6.075920 7.816941 30 C 6.760021 10.287467 13.479585 7.274945 8.788628 31 C 8.189623 11.681917 14.744556 8.502931 10.026631 32 H 2.768343 2.316960 6.059566 3.303624 4.109162 33 H 3.302330 3.874600 7.430174 2.594449 2.073587 34 H 3.426753 2.292636 6.335058 3.354312 2.059988 35 H 4.375191 4.935866 6.942030 2.530219 5.197004 36 H 4.777781 3.898590 5.454467 3.106201 5.180179 37 H 3.805483 4.584557 7.067704 3.846043 5.941345 38 H 5.231086 4.596655 6.384621 0.976351 2.453994 39 H 6.480288 4.487371 4.492150 2.334600 3.854111 40 H 6.918756 2.572204 2.608139 5.835071 5.204720 41 H 8.358692 5.187642 2.592095 4.761304 5.444786 42 H 5.873650 3.460030 6.132821 4.887691 2.128966 43 H 2.451548 6.799486 11.102271 6.189614 6.712684 44 H 8.037840 6.371220 7.086715 4.624113 3.132391 45 H 4.431611 8.669621 12.663312 7.057685 7.992785 46 H 4.903115 7.418957 10.158654 3.976431 6.005708 47 H 6.773650 10.826316 14.527368 8.519938 9.660894 48 H 7.111388 9.874374 12.421811 6.227047 8.113324 6 7 8 9 10 6 N 0.000000 7 N 5.093205 0.000000 8 N 6.947719 2.248898 0.000000 9 N 7.609872 10.680532 12.642839 0.000000 10 C 3.224682 2.979995 4.502935 10.372234 0.000000 11 C 2.493755 4.459135 5.942734 10.045717 1.559517 12 C 3.568222 2.435994 3.608315 10.405348 1.545851 13 C 4.668199 3.413898 4.411657 11.817379 1.534907 14 C 3.027311 5.387647 7.030864 10.102393 2.553246 15 C 1.294894 4.904325 6.495951 8.865637 2.559134 16 C 5.508114 4.296590 4.685450 12.907886 2.568488 17 C 5.502005 3.690967 4.730445 12.220629 2.550361 18 C 1.380567 6.006297 7.749457 6.860023 4.441388 19 C 6.838260 5.214128 5.233327 14.207315 3.858552 20 C 6.834373 4.712665 5.270103 13.576143 3.841790 21 C 6.039719 2.196551 1.321868 12.233196 3.608803 22 C 2.310578 6.499943 7.949286 7.762345 4.818611 23 C 7.385861 5.360436 5.483235 14.486433 4.323990 24 C 2.459530 6.715395 8.589049 5.385711 5.549939 25 C 6.396146 1.319570 1.353749 11.705337 4.131713 26 C 3.743325 7.901449 9.662832 4.826437 6.836968 27 C 2.835622 6.502046 8.556961 4.827242 5.604627 28 C 4.877913 8.754130 10.581047 3.505928 7.933826 29 C 4.218916 7.509815 9.577879 3.506099 6.895691 30 C 5.071038 8.581725 10.544812 2.591169 7.962255 31 C 6.470541 9.713636 11.681205 1.157571 9.283554 32 H 3.325163 4.971258 6.098608 10.933564 2.140047 33 H 2.951519 2.743605 4.155590 9.429169 2.160038 34 H 4.047370 3.307180 3.916462 11.085989 2.190176 35 H 2.800505 5.296368 7.178654 9.321619 2.831435 36 H 4.063913 5.512392 6.991789 11.066415 2.771019 37 H 3.260297 6.391625 7.987814 10.147536 3.500365 38 H 3.788407 1.936379 4.070613 9.705257 1.941835 39 H 5.285138 3.541958 4.966322 11.529381 2.717360 40 H 7.564620 6.049099 5.785940 15.040506 4.718576 41 H 7.581924 5.288354 5.856421 13.996078 4.713669 42 H 6.386360 3.225862 2.150125 12.831864 4.018106 43 H 3.353033 7.361698 8.692832 7.728326 5.838063 44 H 7.104410 2.100426 2.150102 11.873673 4.966247 45 H 4.102475 8.320200 9.925655 5.627656 7.129283 46 H 2.456163 5.747404 7.888959 5.644797 4.820547 47 H 5.842588 9.707850 11.458217 3.488539 8.913235 48 H 4.847531 7.635380 9.765439 3.488565 7.219181 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150296 3.095336 1.391945 3.818640 4.482313 17 C 3.573397 3.637194 1.393821 3.638621 4.925896 18 C 3.677313 4.447539 5.913081 4.281669 2.220235 19 C 4.428748 4.394620 2.447022 4.838490 5.817751 20 C 4.743184 4.798094 2.435651 4.690822 6.173753 21 C 4.908806 2.534343 3.634429 6.131022 5.437113 22 C 3.915862 4.591313 6.199821 4.752887 2.436930 23 C 5.063110 5.076349 2.789100 5.180202 6.522415 24 C 4.944727 5.565184 7.049314 5.337739 3.586703 25 C 5.647762 3.482866 4.230568 6.577859 6.158293 26 C 6.169478 6.707342 8.342669 6.602222 4.727624 27 C 5.224437 5.801312 7.058301 5.391873 4.123072 28 C 7.360380 7.830115 9.444387 7.679141 5.974444 29 C 6.585159 7.066703 8.326637 6.662306 5.506886 30 C 7.541999 7.989983 9.440532 7.708102 6.303167 31 C 8.921024 9.314680 10.743308 9.019282 7.718508 32 H 1.092440 2.818191 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584239 34 H 2.763594 1.088427 2.829343 4.234781 3.124236 35 H 2.166123 4.184943 3.545953 1.089664 2.747349 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701772 4.015480 1.092057 2.717032 38 H 3.226266 2.421531 2.732427 3.781752 3.762084 39 H 3.769773 3.874665 2.128794 3.657341 4.961790 40 H 5.135176 5.076600 3.422168 5.610735 6.452107 41 H 5.629618 5.706791 3.420859 5.400961 7.035450 42 H 5.100021 2.872167 3.948743 6.410292 5.617550 43 H 4.949695 5.471046 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026139 7.293367 6.997885 45 H 6.352800 6.890007 8.610551 6.900618 4.854692 46 H 4.573725 5.193806 6.211202 4.641296 3.716934 47 H 8.298170 8.735680 10.428525 8.649606 6.869484 48 H 7.048105 7.490963 8.572896 6.996063 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770544 4.311576 6.817374 4.527913 4.993314 22 C 6.655312 7.304537 1.365201 8.002889 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911160 7.809536 1.474491 9.261413 9.175915 25 C 4.891862 4.334077 7.260529 5.559530 5.060131 26 C 9.121515 9.165384 2.508652 10.484641 10.527536 27 C 8.106979 7.588386 2.483274 9.410390 8.960095 28 C 10.315354 10.158975 3.777489 11.672004 11.535150 29 C 9.426487 8.755977 3.761400 10.713393 10.118206 30 C 10.455551 9.979250 4.268880 11.779442 11.353151 31 C 11.805008 11.200672 5.702461 13.114968 12.565612 32 H 2.729753 3.852396 4.308329 3.955253 4.813366 33 H 4.129989 4.489636 3.627314 5.458381 5.741182 34 H 2.885643 4.120912 4.780948 4.156780 5.109395 35 H 4.551906 3.852929 4.097886 5.573259 5.002616 36 H 3.361480 3.016065 5.347728 4.144479 3.856221 37 H 4.532275 4.639145 4.297096 5.493853 5.581738 38 H 4.018288 2.897633 4.945041 5.073153 4.216856 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711092 4.810490 7.082714 4.396818 5.373119 43 H 7.574992 8.343802 2.209195 8.910948 9.590541 44 H 5.775758 4.881629 7.971029 6.339222 5.513372 45 H 9.244666 9.555651 2.738130 10.608528 10.890625 46 H 7.344167 6.628517 2.670667 8.604227 7.990009 47 H 11.246486 11.188682 4.651205 12.611124 12.563068 48 H 9.763954 8.836354 4.628265 10.997767 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064781 8.843786 0.000000 24 C 7.802328 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607195 7.944966 0.000000 26 C 8.860793 3.022856 11.099305 1.399540 9.080863 27 C 7.936830 3.768114 9.760559 1.398756 7.720692 28 C 9.888778 4.404176 12.203763 2.419884 9.895965 29 C 9.067243 4.948842 10.994796 2.420110 8.659456 30 C 9.985055 5.207663 12.159767 2.794542 9.706875 31 C 11.210647 6.617582 13.435052 4.228140 10.781479 32 H 4.949341 4.215001 4.827119 5.691298 6.038673 33 H 3.193497 3.840117 6.118093 4.646354 3.874324 34 H 2.645575 4.612651 5.095259 6.041795 4.138875 35 H 6.409982 4.863148 5.732617 4.903163 6.530397 36 H 6.161579 5.777406 4.325822 6.400533 6.584981 37 H 7.010153 4.625230 5.933984 5.362606 7.595333 38 H 3.695425 5.686334 5.117750 5.629173 3.157134 39 H 4.696119 7.296691 3.367186 7.442484 4.277545 40 H 5.036503 8.496849 2.160049 9.970519 6.306264 41 H 5.777091 9.441133 2.140363 9.854991 5.525628 42 H 1.080579 6.939706 5.170016 8.183485 3.150172 43 H 7.619120 1.079313 9.814892 2.940431 8.493800 44 H 3.135821 8.508931 6.193682 8.515226 1.080719 45 H 9.031136 2.725889 11.340421 2.160181 9.479197 46 H 7.315879 4.032309 8.856796 2.142823 6.987125 47 H 10.751058 5.063623 13.193133 3.402070 10.820722 48 H 9.376448 5.889393 11.147962 3.402579 8.736903 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737201 4.932152 6.831396 6.168606 7.019985 34 H 7.075895 6.484026 8.289697 7.789242 8.607711 35 H 6.228322 4.705069 7.171096 5.889990 7.028777 36 H 7.682941 6.378101 8.743796 7.617251 8.718043 37 H 6.505428 5.570981 7.606668 6.820912 7.747048 38 H 6.959859 5.265370 7.809266 6.338709 7.541545 39 H 8.828302 7.042240 9.714179 8.117319 9.400673 40 H 11.134248 10.228523 12.370569 11.558877 12.568291 41 H 11.231735 9.510605 12.167556 10.591832 11.879293 42 H 9.171235 8.481542 10.279451 9.667358 10.508103 43 H 2.911879 4.308462 4.245222 5.306974 5.283364 44 H 9.651414 8.140515 10.355419 8.957793 10.039843 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339469 3.261684 0.000000 34 H 9.971797 2.607925 1.776995 0.000000 35 H 8.275531 3.056800 4.260243 4.741856 0.000000 36 H 10.002448 2.497680 4.720027 4.531785 1.773557 37 H 9.062110 2.474145 4.856486 4.875070 1.772128 38 H 8.709871 4.038314 2.607912 3.470405 3.481982 39 H 10.552859 4.316417 4.532602 4.583818 3.554032 40 H 13.930731 4.477545 6.132897 4.634444 6.440766 41 H 13.029241 5.793656 6.596468 6.109985 5.567815 42 H 11.780038 4.913402 3.572569 2.544424 6.844847 43 H 6.622370 5.148460 4.681879 5.396946 5.917525 44 H 11.016973 6.969711 4.771451 5.191000 7.127657 45 H 4.579729 6.834847 5.941197 7.096637 6.686533 46 H 4.594104 5.578120 4.441515 5.976138 3.856673 47 H 2.673828 8.949029 7.719926 9.129477 8.186920 48 H 2.673286 8.049716 6.655129 8.309841 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816387 0.000000 39 H 3.172098 4.713901 2.411613 0.000000 40 H 4.945646 6.135932 6.050700 4.946158 0.000000 41 H 4.526604 6.290909 4.766487 2.496798 4.293170 42 H 6.431108 7.187113 4.525690 5.368890 4.686310 43 H 6.811408 5.584015 6.681908 8.357014 9.336762 44 H 7.267922 8.342357 3.680389 4.659987 7.120910 45 H 7.986536 6.708171 7.486723 9.330534 11.168737 46 H 5.554959 4.968872 4.350231 6.025476 9.475618 47 H 9.725715 8.515272 8.840223 10.770711 13.271305 48 H 7.866939 7.239284 6.419505 8.091024 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245814 0.000000 43 H 10.485730 7.604731 0.000000 44 H 5.789347 4.165970 9.320102 0.000000 45 H 11.665530 9.218078 2.251063 10.132387 0.000000 46 H 8.494191 7.927798 4.779870 7.380580 4.288990 47 H 13.217112 11.093161 4.694036 11.288005 2.451716 48 H 10.537388 10.067865 6.327537 8.914844 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7717210265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2315 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2829 2488. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000754 -0.000003450 -0.000002501 2 9 0.000000480 -0.000002567 -0.000000427 3 9 -0.000000317 0.000001658 0.000000477 4 8 -0.000000344 0.000001677 0.000000762 5 7 0.000000011 -0.000001024 0.000004100 6 7 0.000000011 -0.000000288 -0.000001769 7 7 0.000000157 0.000000448 0.000004038 8 7 0.000000190 -0.000001520 0.000006411 9 7 -0.000000490 0.000002472 -0.000000833 10 6 -0.000000055 0.000000121 0.000000140 11 6 0.000000083 -0.000000429 -0.000001776 12 6 0.000000249 -0.000001558 0.000001576 13 6 -0.000000258 0.000000526 0.000000306 14 6 -0.000000145 0.000001203 -0.000003191 15 6 0.000000364 -0.000001280 -0.000001907 16 6 0.000000064 -0.000000741 -0.000000262 17 6 -0.000000388 0.000002297 0.000000841 18 6 0.000000127 -0.000001427 -0.000001983 19 6 0.000000330 -0.000000478 0.000000171 20 6 -0.000000510 0.000002727 0.000000741 21 6 0.000000055 -0.000001906 0.000004407 22 6 0.000000668 -0.000003273 -0.000002168 23 6 -0.000000375 0.000001287 0.000000373 24 6 0.000000268 -0.000000535 -0.000001708 25 6 -0.000000497 0.000000731 0.000006083 26 6 0.000000483 -0.000001559 -0.000002006 27 6 -0.000000208 0.000001274 -0.000001276 28 6 0.000000162 -0.000000780 -0.000001818 29 6 -0.000000334 0.000001983 -0.000000856 30 6 -0.000000207 0.000001025 -0.000001330 31 6 -0.000000312 0.000001876 -0.000001014 32 1 0.000000370 -0.000001461 -0.000002259 33 1 0.000000287 -0.000001594 0.000001583 34 1 0.000000570 -0.000002724 0.000001163 35 1 -0.000000388 0.000002304 -0.000002744 36 1 -0.000000247 0.000001800 -0.000003104 37 1 -0.000000064 0.000000800 -0.000004576 38 1 -0.000000394 0.000001766 0.000002095 39 1 -0.000000666 0.000003385 0.000000972 40 1 0.000000279 -0.000001574 -0.000000300 41 1 -0.000000846 0.000004079 0.000001062 42 1 0.000000630 -0.000003254 0.000004061 43 1 0.000000914 -0.000004325 -0.000002609 44 1 -0.000000393 0.000001446 0.000007016 45 1 0.000000612 -0.000002927 -0.000002606 46 1 -0.000000382 0.000001943 -0.000000786 47 1 0.000000353 -0.000001532 -0.000002179 48 1 -0.000000654 0.000003376 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007016 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000095 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= -1.68D-11 DEPred=-3.12D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.68456076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 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0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000018 0.000004 NO Predicted change in Energy=-1.185331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737090 2.564729 2 9 0 -3.544770 -1.107349 1.738464 3 9 0 -7.011348 -1.099600 -1.401398 4 8 0 -0.866040 0.263481 -1.274696 5 7 0 -2.120250 2.042326 0.700329 6 7 0 1.542524 -1.025603 0.240068 7 7 0 -1.828638 2.733629 -0.426325 8 7 0 -3.467605 3.764057 0.718029 9 7 0 8.636027 0.981182 -1.648105 10 6 0 -1.556163 -0.220561 -0.145403 11 6 0 -0.890704 -1.571312 0.260462 12 6 0 -1.423947 0.804102 1.004484 13 6 0 -3.034902 -0.459606 -0.480259 14 6 0 -0.808305 -2.532563 -0.929253 15 6 0 0.475832 -1.395623 0.874105 16 6 0 -3.959170 -0.888780 0.467924 17 6 0 -3.520969 -0.258237 -1.770966 18 6 0 2.648812 -0.981812 1.064795 19 6 0 -5.295035 -1.111700 0.193900 20 6 0 -4.854976 -0.468468 -2.098791 21 6 0 -3.099383 2.671287 1.364249 22 6 0 2.405623 -1.334688 2.360988 23 6 0 -5.718578 -0.891563 -1.105061 24 6 0 3.945437 -0.568355 0.497399 25 6 0 -2.664432 3.753298 -0.371665 26 6 0 5.125017 -0.624056 1.248533 27 6 0 4.006334 -0.107678 -0.821915 28 6 0 6.332195 -0.226173 0.702678 29 6 0 5.208917 0.291833 -1.378935 30 6 0 6.379045 0.234998 -0.616892 31 6 0 7.627755 0.647657 -1.187540 32 1 0 -1.534389 -2.011849 1.025328 33 1 0 -0.367343 1.031238 1.152853 34 1 0 -1.840851 0.414380 1.931296 35 1 0 -0.152131 -2.126622 -1.698678 36 1 0 -1.796704 -2.698735 -1.361677 37 1 0 -0.410335 -3.496120 -0.604035 38 1 0 -1.061897 1.216692 -1.354010 39 1 0 -2.822826 0.065045 -2.532459 40 1 0 -5.975417 -1.444140 0.967257 41 1 0 -5.224035 -0.310126 -3.104689 42 1 0 -3.501646 2.306728 2.298557 43 1 0 3.091894 -1.375297 3.193032 44 1 0 -2.689578 4.510779 -1.142084 45 1 0 5.107731 -0.987285 2.269390 46 1 0 3.094600 -0.066084 -1.404046 47 1 0 7.240170 -0.273760 1.292405 48 1 0 5.246047 0.648943 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418644 0.000000 3 F 8.739292 4.677174 0.000000 4 O 4.621156 4.258392 6.295939 0.000000 5 N 5.098859 3.609353 6.181569 2.939057 0.000000 6 N 2.557018 5.304002 8.710259 3.123688 4.799994 7 N 5.965161 4.731229 6.519578 2.783515 1.353620 8 N 7.173645 4.977734 6.380067 4.795115 2.186329 9 N 9.344852 12.814157 15.787048 9.536447 11.060681 10 C 3.868217 2.879220 5.666505 1.409208 2.480749 11 C 2.833561 3.073080 6.359762 2.392443 3.842350 12 C 3.690272 2.947925 6.374277 2.407943 1.452772 13 C 5.022894 2.366911 4.131611 2.420320 2.913768 14 C 3.907560 4.078749 6.383890 2.817894 5.030542 15 C 1.746420 4.122555 7.830926 3.028298 4.311535 16 C 5.224230 1.354168 3.585332 3.732543 3.468000 17 C 6.263107 3.610770 3.609324 2.750840 3.655394 18 C 2.534896 6.231376 9.970691 4.402063 5.658816 19 C 6.523381 2.334337 2.343256 4.864555 4.503733 20 C 7.400924 4.104795 2.352579 4.138416 4.649504 21 C 5.974342 3.823152 6.096874 4.213001 1.339807 22 C 1.715954 5.987186 10.143479 5.145495 5.886046 23 C 7.484978 3.585755 1.342516 4.990994 4.981476 24 C 3.981276 7.611437 11.132780 5.194477 6.606770 25 C 7.101069 5.371548 6.595958 4.028461 2.091107 26 C 4.702330 8.697057 12.431397 6.561034 7.739768 27 C 4.972724 8.035798 11.077410 4.907423 6.668941 28 C 6.075434 9.970143 13.536622 7.480933 8.751567 29 C 6.288949 9.396964 12.299247 6.075918 7.816922 30 C 6.760021 10.287454 13.479586 7.274942 8.788602 31 C 8.189623 11.681903 14.744558 8.502926 10.026603 32 H 2.768343 2.316962 6.059561 3.303623 4.109160 33 H 3.302349 3.874601 7.430173 2.594445 2.073587 34 H 3.426750 2.292636 6.335063 3.354312 2.059989 35 H 4.375183 4.935876 6.942047 2.530221 5.197005 36 H 4.777779 3.898605 5.454477 3.106191 5.180175 37 H 3.805476 4.584562 7.067706 3.846044 5.941343 38 H 5.231094 4.596653 6.384624 0.976351 2.453995 39 H 6.480291 4.487371 4.492150 2.334600 3.854111 40 H 6.918750 2.572204 2.608138 5.835071 5.204710 41 H 8.358692 5.187642 2.592095 4.761304 5.444784 42 H 5.873661 3.459983 6.132760 4.887680 2.128966 43 H 2.451548 6.799476 11.102266 6.189623 6.712687 44 H 8.037853 6.371206 7.086698 4.624112 3.132391 45 H 4.431611 8.669606 12.663308 7.057684 7.992760 46 H 4.903115 7.418951 10.158659 3.976432 6.005701 47 H 6.773650 10.826300 14.527365 8.519934 9.660863 48 H 7.111389 9.874365 12.421817 6.227045 8.113308 6 7 8 9 10 6 N 0.000000 7 N 5.093194 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609873 10.680497 12.642820 0.000000 10 C 3.224677 2.979999 4.502922 10.372224 0.000000 11 C 2.493755 4.459138 5.942723 10.045718 1.559517 12 C 3.568207 2.435993 3.608314 10.405319 1.545851 13 C 4.668196 3.413903 4.411627 11.817374 1.534908 14 C 3.027315 5.387652 7.030849 10.102404 2.553247 15 C 1.294894 4.904326 6.495949 8.865638 2.559135 16 C 5.508110 4.296591 4.685412 12.907878 2.568488 17 C 5.502006 3.690976 4.730412 12.220630 2.550361 18 C 1.380567 6.006288 7.749456 6.860024 4.441385 19 C 6.838257 5.214129 5.233280 14.207309 3.858552 20 C 6.834374 4.712673 5.270061 13.576147 3.841790 21 C 6.039708 2.196551 1.321868 12.233175 3.608789 22 C 2.310579 6.499944 7.949297 7.762346 4.818612 23 C 7.385861 5.360442 5.483187 14.486433 4.323990 24 C 2.459530 6.715378 8.589043 5.385711 5.549934 25 C 6.396138 1.319570 1.353749 11.705310 4.131708 26 C 3.743327 7.901424 9.662821 4.826437 6.836960 27 C 2.835622 6.502031 8.556957 4.827242 5.604621 28 C 4.877913 8.754099 10.581032 3.505928 7.933817 29 C 4.218915 7.509794 9.577872 3.506100 6.895684 30 C 5.071038 8.581697 10.544799 2.591169 7.962246 31 C 6.470541 9.713603 11.681188 1.157571 9.283545 32 H 3.325163 4.971261 6.098593 10.933565 2.140046 33 H 2.951502 2.743596 4.155598 9.429133 2.160037 34 H 4.047348 3.307180 3.916463 11.085952 2.190176 35 H 2.800506 5.296375 7.178645 9.321626 2.831438 36 H 4.063915 5.512393 6.991764 11.066423 2.771016 37 H 3.260311 6.391630 7.987798 10.147561 3.500365 38 H 3.788400 1.936385 4.070608 9.705240 1.941835 39 H 5.285140 3.541969 4.966296 11.529385 2.717360 40 H 7.564616 6.049099 5.785892 15.040499 4.718577 41 H 7.581928 5.288365 5.856380 13.996086 4.713670 42 H 6.386350 3.225862 2.150124 12.831848 4.018088 43 H 3.353033 7.361702 8.692849 7.728325 5.838065 44 H 7.104403 2.100426 2.150102 11.873645 4.966243 45 H 4.102477 8.320173 9.925641 5.627655 7.129276 46 H 2.456161 5.747399 7.888961 5.644798 4.820544 47 H 5.842589 9.707816 11.458199 3.488538 8.913226 48 H 4.847531 7.635362 9.765434 3.488566 7.219175 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075139 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150298 3.095335 1.391945 3.818649 4.482311 17 C 3.573396 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447526 5.913078 4.281672 2.220235 19 C 4.428748 4.394619 2.447022 4.838499 5.817749 20 C 4.743184 4.798095 2.435651 4.690827 6.173754 21 C 4.908794 2.534343 3.634400 6.131007 5.437109 22 C 3.915862 4.591310 6.199820 4.752886 2.436930 23 C 5.063110 5.076349 2.789100 5.180210 6.522414 24 C 4.944727 5.565165 7.049311 5.337744 3.586704 25 C 5.647758 3.482864 4.230556 6.577854 6.158294 26 C 6.169479 6.707318 8.342664 6.602231 4.727624 27 C 5.224437 5.801295 7.058299 5.391877 4.123072 28 C 7.360381 7.830088 9.444381 7.679151 5.974444 29 C 6.585158 7.066681 8.326634 6.662311 5.506886 30 C 7.541999 7.989957 9.440527 7.708110 6.303168 31 C 8.921025 9.314652 10.743302 9.019292 7.718509 32 H 1.092440 2.818193 2.632069 2.149123 2.107983 33 H 2.800631 1.090878 3.464902 4.150939 2.584240 34 H 2.763591 1.088427 2.829347 4.234780 3.124225 35 H 2.166123 4.184942 3.545964 1.089664 2.747345 36 H 2.173305 4.243528 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421529 2.732429 3.781751 3.762086 39 H 3.769771 3.874666 2.128793 3.657340 4.961791 40 H 5.135177 5.076599 3.422168 5.610746 6.452104 41 H 5.629617 5.706792 3.420860 5.400965 7.035452 42 H 5.100005 2.872168 3.948705 6.410272 5.617544 43 H 4.949695 5.471046 7.202027 5.791723 3.495944 44 H 6.495761 4.466433 5.026130 7.293363 6.997886 45 H 6.352802 6.889983 8.610545 6.900629 4.854693 46 H 4.573723 5.193794 6.211203 4.641294 3.716933 47 H 8.298172 8.735651 10.428518 8.649618 6.869485 48 H 7.048104 7.490944 8.572895 6.996066 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635535 6.828711 0.000000 19 C 1.381781 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770505 4.311546 6.817371 4.527869 4.993278 22 C 6.655307 7.304539 1.365202 8.002883 8.564827 23 C 2.360044 2.382019 8.644630 1.383889 1.382866 24 C 7.911154 7.809538 1.474491 9.261408 9.175917 25 C 4.891845 4.334065 7.260526 5.559510 5.060115 26 C 9.121506 9.165384 2.508653 10.484633 10.527537 27 C 8.106975 7.588389 2.483274 9.410388 8.960100 28 C 10.315345 10.158975 3.777490 11.671996 11.535152 29 C 9.426482 8.755980 3.761400 10.713390 10.118211 30 C 10.455543 9.979251 4.268881 11.779437 11.353154 31 C 11.805000 11.200673 5.702461 13.114962 12.565616 32 H 2.729751 3.852391 4.308330 3.955250 4.813361 33 H 4.129990 4.489635 3.627301 5.458381 5.741181 34 H 2.885647 4.120917 4.780925 4.156784 5.109400 35 H 4.551919 3.852942 4.097884 5.573274 5.002631 36 H 3.361493 3.016063 5.347729 4.144493 3.856223 37 H 4.532278 4.639144 4.297106 5.493856 5.581739 38 H 4.018289 2.897638 4.945037 5.073154 4.216861 39 H 3.347142 1.082491 6.631363 3.863881 2.145306 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163780 8.934063 3.395327 1.083101 42 H 3.711040 4.810451 7.082711 4.396758 5.373070 43 H 7.574986 8.343804 2.209195 8.910941 9.590542 44 H 5.775744 4.881620 7.971027 6.339205 5.513360 45 H 9.244656 9.555650 2.738131 10.608519 10.890625 46 H 7.344165 6.628522 2.670667 8.604227 7.990015 47 H 11.246476 11.188681 4.651206 12.611115 12.563068 48 H 9.763951 8.836359 4.628265 10.997766 10.167151 21 22 23 24 25 21 C 0.000000 22 C 6.880873 0.000000 23 C 5.064739 8.843783 0.000000 24 C 7.802320 2.535992 9.801303 0.000000 25 C 2.091251 7.685079 5.607175 7.944956 0.000000 26 C 8.860780 3.022855 11.099302 1.399540 9.080846 27 C 7.936823 3.768115 9.760561 1.398756 7.720685 28 C 9.888761 4.404175 12.203761 2.419884 9.895943 29 C 9.067233 4.948843 10.994798 2.420110 8.659443 30 C 9.985040 5.207664 12.159767 2.794542 9.706855 31 C 11.210629 6.617583 13.435052 4.228140 10.781455 32 H 4.949326 4.215001 4.827114 5.691299 6.038667 33 H 3.193507 3.840122 6.118092 4.646331 3.874324 34 H 2.645577 4.612636 5.095264 6.041768 4.138875 35 H 6.409973 4.863142 5.732634 4.903163 6.530397 36 H 6.161557 5.777406 4.325831 6.400537 6.584968 37 H 7.010137 4.625232 5.933986 5.362623 7.595328 38 H 3.695420 5.686338 5.117753 5.629165 3.157133 39 H 4.696096 7.296695 3.367186 7.442488 4.277538 40 H 5.036459 8.496841 2.160048 9.970513 6.306243 41 H 5.777057 9.441135 2.140363 9.854996 5.525614 42 H 1.080579 6.939715 5.169958 8.183479 3.150171 43 H 7.619134 1.079313 9.814888 2.940431 8.493812 44 H 3.135821 8.508940 6.193667 8.515217 1.080719 45 H 9.031120 2.725888 11.340416 2.160181 9.479177 46 H 7.315878 4.032310 8.856800 2.142823 6.987126 47 H 10.751038 5.063623 13.193130 3.402070 10.820696 48 H 9.376440 5.889394 11.147966 3.402579 8.736893 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143109 8.073158 7.520613 8.388543 33 H 5.737174 4.932128 6.831365 6.168578 7.019954 34 H 7.075862 6.484001 8.289661 7.789215 8.607678 35 H 6.228325 4.705069 7.171101 5.889991 7.028781 36 H 7.682949 6.378100 8.743805 7.617252 8.718048 37 H 6.505450 5.570994 7.606692 6.820928 7.747070 38 H 6.959847 5.265362 7.809251 6.338698 7.541530 39 H 8.828305 7.042246 9.714182 8.117324 9.400676 40 H 11.134239 10.228520 12.370560 11.558873 12.568284 41 H 11.231739 9.510613 12.167561 10.591840 11.879300 42 H 9.171225 8.481537 10.279438 9.667350 10.508091 43 H 2.911877 4.308463 4.245220 5.306976 5.283364 44 H 9.651397 8.140509 10.355397 8.957780 10.039823 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793603 0.000000 33 H 8.339435 3.261692 0.000000 34 H 9.971763 2.607926 1.776995 0.000000 35 H 8.275537 3.056800 4.260238 4.741853 0.000000 36 H 10.002455 2.497683 4.720025 4.531788 1.773557 37 H 9.062134 2.474143 4.856488 4.875067 1.772129 38 H 8.709854 4.038313 2.607903 3.470404 3.481984 39 H 10.552862 4.316412 4.532599 4.583821 3.554042 40 H 13.930724 4.477543 6.132898 4.634448 6.440781 41 H 13.029249 5.793651 6.596467 6.109991 5.567831 42 H 11.780024 4.913381 3.572586 2.544427 6.844833 43 H 6.622370 5.148460 4.681887 5.396934 5.917518 44 H 11.016948 6.969706 4.771448 5.191000 7.127659 45 H 4.579729 6.834850 5.941172 7.096602 6.686538 46 H 4.594105 5.578118 4.441497 5.976121 3.856667 47 H 2.673828 8.949032 7.719893 9.129439 8.186927 48 H 2.673286 8.049715 6.655102 8.309817 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983788 4.816388 0.000000 39 H 3.172087 4.713898 2.411619 0.000000 40 H 4.945664 6.135937 6.050701 4.946158 0.000000 41 H 4.526603 6.290909 4.766492 2.496799 4.293169 42 H 6.431081 7.187092 4.525682 5.368860 4.686247 43 H 6.811407 5.584015 6.681914 8.357019 9.336753 44 H 7.267911 8.342354 3.680390 4.659983 7.120892 45 H 7.986547 6.708195 7.486711 9.330535 11.168726 46 H 5.554953 4.968877 4.350227 6.025483 9.475617 47 H 9.725726 8.515299 8.840207 10.770713 13.271294 48 H 7.866938 7.239297 6.419495 8.091031 11.901739 41 42 43 44 45 41 H 0.000000 42 H 6.245768 0.000000 43 H 10.485732 7.604747 0.000000 44 H 5.789337 4.165969 9.320115 0.000000 45 H 11.665533 9.218066 2.251058 10.132368 0.000000 46 H 8.494200 7.927797 4.779872 7.380583 4.288990 47 H 13.217116 11.093146 4.694034 11.287978 2.451716 48 H 10.537399 10.067859 6.327538 8.914835 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745641 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7730298621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2539 2058. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2495. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 3498 3071. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000748 -0.000003570 -0.000002372 2 9 0.000000490 -0.000002571 -0.000000400 3 9 -0.000000367 0.000001635 0.000000412 4 8 -0.000000389 0.000001681 0.000000719 5 7 0.000000264 -0.000001016 0.000002952 6 7 0.000000129 -0.000000543 -0.000001656 7 7 -0.000000737 0.000000583 0.000004717 8 7 0.000000044 -0.000000622 0.000006215 9 7 -0.000000321 0.000002459 -0.000000948 10 6 0.000000096 0.000000046 0.000000306 11 6 0.000000164 -0.000000467 -0.000001888 12 6 0.000000159 -0.000001484 0.000001610 13 6 0.000000026 0.000000551 0.000000364 14 6 -0.000000200 0.000001289 -0.000003059 15 6 0.000000188 -0.000000971 -0.000002047 16 6 0.000000346 -0.000000807 0.000000053 17 6 -0.000000563 0.000002355 0.000000580 18 6 0.000000617 -0.000001342 -0.000001801 19 6 -0.000000273 -0.000000528 -0.000000266 20 6 -0.000000533 0.000002705 0.000000775 21 6 0.000000496 -0.000002140 0.000004734 22 6 0.000000608 -0.000003063 -0.000002581 23 6 -0.000000092 0.000001314 0.000000599 24 6 0.000000007 -0.000000633 -0.000001718 25 6 0.000000162 0.000000040 0.000005786 26 6 0.000000222 -0.000001472 -0.000002171 27 6 -0.000000173 0.000001113 -0.000000914 28 6 0.000000273 -0.000000698 -0.000002193 29 6 -0.000000213 0.000002053 -0.000000814 30 6 -0.000000048 0.000000999 -0.000001203 31 6 -0.000000729 0.000001809 -0.000000802 32 1 0.000000321 -0.000001544 -0.000002224 33 1 0.000000232 -0.000001613 0.000001652 34 1 0.000000485 -0.000002781 0.000001253 35 1 -0.000000380 0.000002300 -0.000002801 36 1 -0.000000319 0.000001763 -0.000003141 37 1 -0.000000010 0.000000763 -0.000004607 38 1 -0.000000407 0.000001838 0.000002045 39 1 -0.000000700 0.000003386 0.000000939 40 1 0.000000362 -0.000001571 -0.000000250 41 1 -0.000000770 0.000004079 0.000001125 42 1 0.000000491 -0.000003356 0.000004459 43 1 0.000000877 -0.000004320 -0.000002583 44 1 -0.000000512 0.000001498 0.000007090 45 1 0.000000664 -0.000003061 -0.000002576 46 1 -0.000000391 0.000002087 -0.000000807 47 1 0.000000330 -0.000001657 -0.000002207 48 1 -0.000000675 0.000003481 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007090 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000111 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= 1.86D-11 DEPred=-1.19D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.32781664D-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: 0.23796 0.76204 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 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 -0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 -0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62614 R31 2.04561 0.00000 -0.00000 0.00000 0.00000 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0.00000 -3.13982 D115 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00271 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.674383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737060 2.564736 2 9 0 -3.544776 -1.107363 1.738458 3 9 0 -7.011341 -1.099630 -1.401419 4 8 0 -0.866042 0.263491 -1.274688 5 7 0 -2.120265 2.042331 0.700335 6 7 0 1.542526 -1.025596 0.240070 7 7 0 -1.828657 2.733631 -0.426322 8 7 0 -3.467606 3.764072 0.718047 9 7 0 8.636037 0.981142 -1.648120 10 6 0 -1.556167 -0.220555 -0.145399 11 6 0 -0.890702 -1.571304 0.260466 12 6 0 -1.423961 0.804106 1.004490 13 6 0 -3.034904 -0.459608 -0.480261 14 6 0 -0.808299 -2.532554 -0.929249 15 6 0 0.475833 -1.395609 0.874109 16 6 0 -3.959172 -0.888793 0.467917 17 6 0 -3.520967 -0.258238 -1.770970 18 6 0 2.648813 -0.981799 1.064798 19 6 0 -5.295035 -1.111722 0.193886 20 6 0 -4.854971 -0.468478 -2.098801 21 6 0 -3.099385 2.671300 1.364264 22 6 0 2.405622 -1.334661 2.360993 23 6 0 -5.718574 -0.891583 -1.105076 24 6 0 3.945440 -0.568351 0.497398 25 6 0 -2.664443 3.753307 -0.371655 26 6 0 5.125022 -0.624067 1.248527 27 6 0 4.006336 -0.107670 -0.821913 28 6 0 6.332202 -0.226195 0.702669 29 6 0 5.208921 0.291832 -1.378936 30 6 0 6.379052 0.234981 -0.616899 31 6 0 7.627764 0.647628 -1.187551 32 1 0 -1.534386 -2.011844 1.025332 33 1 0 -0.367358 1.031244 1.152866 34 1 0 -1.840869 0.414381 1.931299 35 1 0 -0.152131 -2.126608 -1.698676 36 1 0 -1.796699 -2.698734 -1.361670 37 1 0 -0.410321 -3.496108 -0.604032 38 1 0 -1.061906 1.216701 -1.354004 39 1 0 -2.822824 0.065052 -2.532459 40 1 0 -5.975417 -1.444170 0.967239 41 1 0 -5.224027 -0.310135 -3.104699 42 1 0 -3.501643 2.306744 2.298576 43 1 0 3.091892 -1.375261 3.193040 44 1 0 -2.689591 4.510787 -1.142073 45 1 0 5.107736 -0.987302 2.269382 46 1 0 3.094600 -0.066063 -1.404041 47 1 0 7.240179 -0.273796 1.292391 48 1 0 5.246050 0.648946 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739293 4.677174 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098848 3.609363 6.181578 2.939057 0.000000 6 N 2.557018 5.304007 8.710259 3.123690 4.800006 7 N 5.965150 4.731233 6.519579 2.783512 1.353620 8 N 7.173631 4.977758 6.380109 4.795122 2.186329 9 N 9.344852 12.814171 15.787049 9.536456 11.060714 10 C 3.868212 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690262 2.947928 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913772 14 C 3.907565 4.078741 6.383881 2.817895 5.030543 15 C 1.746420 4.122557 7.830926 3.028295 4.311536 16 C 5.224230 1.354168 3.585332 3.732543 3.468008 17 C 6.263105 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231382 9.970691 4.402063 5.658825 19 C 6.523383 2.334337 2.343256 4.864555 4.503743 20 C 7.400923 4.104795 2.352579 4.138416 4.649509 21 C 5.974328 3.823177 6.096910 4.213008 1.339807 22 C 1.715954 5.987191 10.143480 5.145490 5.886044 23 C 7.484978 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611445 11.132781 5.194480 6.606786 25 C 7.101056 5.371561 6.595978 4.028464 2.091107 26 C 4.702330 8.697068 12.431399 6.561039 7.739792 27 C 4.972724 8.035806 11.077410 4.907427 6.668956 28 C 6.075434 9.970156 13.536625 7.480939 8.751595 29 C 6.288948 9.396973 12.299247 6.075924 7.816942 30 C 6.760021 10.287465 13.479587 7.274949 8.788629 31 C 8.189623 11.681916 14.744560 8.502935 10.026633 32 H 2.768343 2.316959 6.059562 3.303623 4.109161 33 H 3.302332 3.874602 7.430175 2.594446 2.073587 34 H 3.426746 2.292639 6.335063 3.354312 2.059989 35 H 4.375190 4.935868 6.942032 2.530220 5.197005 36 H 4.777782 3.898593 5.454467 3.106198 5.180179 37 H 3.805484 4.584557 7.067701 3.846044 5.941345 38 H 5.231086 4.596655 6.384623 0.976351 2.453996 39 H 6.480288 4.487371 4.492150 2.334600 3.854111 40 H 6.918751 2.572204 2.608139 5.835071 5.204721 41 H 8.358690 5.187642 2.592095 4.761304 5.444788 42 H 5.873647 3.460018 6.132808 4.887688 2.128966 43 H 2.451548 6.799481 11.102268 6.189616 6.712682 44 H 8.037840 6.371217 7.086717 4.624114 3.132392 45 H 4.431610 8.669617 12.663311 7.057688 7.992784 46 H 4.903115 7.418957 10.158657 3.976434 6.005709 47 H 6.773650 10.826313 14.527368 8.519941 9.660895 48 H 7.111389 9.874374 12.421816 6.227051 8.113327 6 7 8 9 10 6 N 0.000000 7 N 5.093205 0.000000 8 N 6.947720 2.248898 0.000000 9 N 7.609873 10.680535 12.642849 0.000000 10 C 3.224683 2.979997 4.502931 10.372236 0.000000 11 C 2.493755 4.459137 5.942731 10.045718 1.559517 12 C 3.568220 2.435994 3.608314 10.405347 1.545851 13 C 4.668199 3.413901 4.411649 11.817382 1.534907 14 C 3.027311 5.387650 7.030860 10.102393 2.553246 15 C 1.294894 4.904326 6.495950 8.865637 2.559134 16 C 5.508113 4.296592 4.685440 12.907888 2.568487 17 C 5.502007 3.690972 4.730437 12.220634 2.550360 18 C 1.380567 6.006296 7.749459 6.860023 4.441388 19 C 6.838259 5.214132 5.233317 14.207316 3.858552 20 C 6.834374 4.712670 5.270094 13.576149 3.841790 21 C 6.039718 2.196551 1.321868 12.233203 3.608799 22 C 2.310579 6.499942 7.949287 7.762345 4.818611 23 C 7.385861 5.360442 5.483225 14.486437 4.323990 24 C 2.459530 6.715396 8.589053 5.385711 5.549940 25 C 6.396148 1.319570 1.353749 11.705345 4.131712 26 C 3.743326 7.901449 9.662837 4.826437 6.836968 27 C 2.835623 6.502047 8.556966 4.827242 5.604628 28 C 4.877913 8.754131 10.581054 3.505928 7.933827 29 C 4.218916 7.509818 9.577887 3.506099 6.895693 30 C 5.071038 8.581728 10.544820 2.591169 7.962256 31 C 6.470541 9.713638 11.681214 1.157571 9.283556 32 H 3.325163 4.971260 6.098604 10.933564 2.140047 33 H 2.951517 2.743601 4.155592 9.429166 2.160037 34 H 4.047364 3.307180 3.916463 11.085983 2.190176 35 H 2.800504 5.296371 7.178652 9.321618 2.831436 36 H 4.063912 5.512394 6.991782 11.066414 2.771018 37 H 3.260299 6.391628 7.987809 10.147536 3.500365 38 H 3.788408 1.936382 4.070613 9.705261 1.941835 39 H 5.285140 3.541962 4.966315 11.529387 2.717360 40 H 7.564618 6.049103 5.785931 15.040507 4.718576 41 H 7.581926 5.288360 5.856413 13.996085 4.713669 42 H 6.386359 3.225862 2.150125 12.831871 4.018101 43 H 3.353033 7.361697 8.692833 7.728325 5.838063 44 H 7.104412 2.100427 2.150102 11.873683 4.966247 45 H 4.102475 8.320199 9.925658 5.627656 7.129283 46 H 2.456163 5.747406 7.888963 5.644798 4.820548 47 H 5.842588 9.707851 11.458224 3.488538 8.913236 48 H 4.847532 7.635384 9.765447 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488723 0.000000 16 C 3.150296 3.095337 1.391945 3.818641 4.482312 17 C 3.573397 3.637195 1.393821 3.638622 4.925897 18 C 3.677313 4.447537 5.913081 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838491 5.817749 20 C 4.743184 4.798095 2.435651 4.690822 6.173753 21 C 4.908802 2.534343 3.634421 6.131017 5.437111 22 C 3.915862 4.591311 6.199820 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180202 6.522414 24 C 4.944727 5.565182 7.049315 5.337739 3.586703 25 C 5.647762 3.482865 4.230566 6.577859 6.158294 26 C 6.169478 6.707340 8.342670 6.602222 4.727624 27 C 5.224438 5.801310 7.058303 5.391873 4.123073 28 C 7.360380 7.830113 9.444388 7.679141 5.974444 29 C 6.585159 7.066701 8.326640 6.662306 5.506886 30 C 7.541999 7.989981 9.440534 7.708102 6.303167 31 C 8.921024 9.314679 10.743310 9.019282 7.718509 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800630 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829346 4.234780 3.124231 35 H 2.166123 4.184943 3.545956 1.089664 2.747348 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421530 2.732427 3.781752 3.762085 39 H 3.769772 3.874665 2.128794 3.657342 4.961791 40 H 5.135174 5.076602 3.422168 5.610735 6.452104 41 H 5.629617 5.706792 3.420859 5.400961 7.035450 42 H 5.100016 2.872167 3.948732 6.410286 5.617547 43 H 4.949695 5.471044 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026138 7.293367 6.997886 45 H 6.352800 6.890005 8.610551 6.900618 4.854692 46 H 4.573726 5.193805 6.211205 4.641296 3.716934 47 H 8.298170 8.735678 10.428526 8.649606 6.869484 48 H 7.048106 7.490962 8.572900 6.996063 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828712 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770534 4.311568 6.817375 4.527904 4.993306 22 C 6.655309 7.304537 1.365202 8.002886 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911159 7.809539 1.474491 9.261412 9.175917 25 C 4.891859 4.334075 7.260531 5.559528 5.060130 26 C 9.121513 9.165386 2.508653 10.484639 10.527538 27 C 8.106980 7.588390 2.483274 9.410391 8.960099 28 C 10.315353 10.158979 3.777490 11.672003 11.535153 29 C 9.426488 8.755982 3.761400 10.713395 10.118211 30 C 10.455551 9.979254 4.268880 11.779443 11.353156 31 C 11.805009 11.200677 5.702461 13.114969 12.565617 32 H 2.729752 3.852394 4.308329 3.955250 4.813364 33 H 4.129990 4.489636 3.627312 5.458383 5.741182 34 H 2.885647 4.120915 4.780940 4.156785 5.109399 35 H 4.551909 3.852933 4.097885 5.573262 5.002620 36 H 3.361483 3.016065 5.347727 4.144480 3.856220 37 H 4.532274 4.639144 4.297098 5.493851 5.581737 38 H 4.018289 2.897635 4.945042 5.073154 4.216858 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083101 42 H 3.711078 4.810479 7.082714 4.396804 5.373107 43 H 7.574989 8.343802 2.209195 8.910944 9.590540 44 H 5.775756 4.881628 7.971031 6.339221 5.513372 45 H 9.244664 9.555653 2.738130 10.608526 10.890626 46 H 7.344168 6.628521 2.670667 8.604228 7.990013 47 H 11.246485 11.188685 4.651205 12.611123 12.563070 48 H 9.763956 8.836360 4.628265 10.997770 10.167150 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064773 8.843784 0.000000 24 C 7.802331 2.535992 9.801304 0.000000 25 C 2.091251 7.685072 5.607194 7.944969 0.000000 26 C 8.860796 3.022856 11.099305 1.399540 9.080867 27 C 7.936833 3.768114 9.760562 1.398756 7.720697 28 C 9.888783 4.404175 12.203765 2.419884 9.895970 29 C 9.067248 4.948842 10.994800 2.420110 8.659462 30 C 9.985060 5.207663 12.159770 2.794542 9.706881 31 C 11.210653 6.617582 13.435055 4.228140 10.781486 32 H 4.949336 4.215001 4.827116 5.691298 6.038672 33 H 3.193500 3.840117 6.118094 4.646351 3.874323 34 H 2.645576 4.612643 5.095263 6.041788 4.138875 35 H 6.409980 4.863147 5.732620 4.903162 6.530398 36 H 6.161572 5.777406 4.325822 6.400533 6.584978 37 H 7.010148 4.625232 5.933982 5.362608 7.595333 38 H 3.695424 5.686334 5.117752 5.629175 3.157135 39 H 4.696112 7.296693 3.367186 7.442488 4.277544 40 H 5.036494 8.496844 2.160049 9.970517 6.306262 41 H 5.777084 9.441133 2.140363 9.854994 5.525628 42 H 1.080579 6.939705 5.170003 8.183487 3.150171 43 H 7.619120 1.079313 9.814889 2.940431 8.493800 44 H 3.135821 8.508933 6.193683 8.515230 1.080719 45 H 9.031138 2.725889 11.340420 2.160181 9.479199 46 H 7.315882 4.032309 8.856799 2.142823 6.987130 47 H 10.751062 5.063623 13.193134 3.402070 10.820727 48 H 9.376454 5.889393 11.147967 3.402579 8.736910 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737199 4.932148 6.831394 6.168602 7.019982 34 H 7.075888 6.484020 8.289690 7.789237 8.607705 35 H 6.228320 4.705068 7.171094 5.889989 7.028776 36 H 7.682941 6.378100 8.743796 7.617250 8.718042 37 H 6.505430 5.570983 7.606669 6.820913 7.747050 38 H 6.959861 5.265373 7.809269 6.338712 7.541548 39 H 8.828306 7.042245 9.714184 8.117325 9.400678 40 H 11.134246 10.228523 12.370567 11.558878 12.568291 41 H 11.231738 9.510610 12.167560 10.591838 11.879298 42 H 9.171238 8.481544 10.279455 9.667363 10.508107 43 H 2.911879 4.308462 4.245221 5.306974 5.283364 44 H 9.651418 8.140521 10.355425 8.957800 10.039851 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339466 3.261687 0.000000 34 H 9.971792 2.607926 1.776995 0.000000 35 H 8.275530 3.056800 4.260241 4.741855 0.000000 36 H 10.002447 2.497681 4.720026 4.531786 1.773557 37 H 9.062111 2.474144 4.856486 4.875069 1.772128 38 H 8.709874 4.038313 2.607908 3.470405 3.481983 39 H 10.552865 4.316416 4.532600 4.583820 3.554036 40 H 13.930731 4.477543 6.132899 4.634448 6.440768 41 H 13.029247 5.793654 6.596468 6.109989 5.567819 42 H 11.780044 4.913395 3.572575 2.544425 6.844843 43 H 6.622370 5.148460 4.681879 5.396938 5.917524 44 H 11.016981 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834847 5.941195 7.096628 6.686532 46 H 4.594104 5.578120 4.441511 5.976134 3.856672 47 H 2.673828 8.949029 7.719924 9.129470 8.186919 48 H 2.673286 8.049716 6.655125 8.309837 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983793 4.816387 0.000000 39 H 3.172096 4.713901 2.411615 0.000000 40 H 4.945648 6.135930 6.050702 4.946158 0.000000 41 H 4.526602 6.290908 4.766489 2.496798 4.293170 42 H 6.431100 7.187106 4.525688 5.368881 4.686296 43 H 6.811409 5.584017 6.681909 8.357015 9.336757 44 H 7.267920 8.342357 3.680391 4.659987 7.120910 45 H 7.986536 6.708172 7.486724 9.330537 11.168733 46 H 5.554958 4.968873 4.350233 6.025481 9.475619 47 H 9.725715 8.515273 8.840226 10.770716 13.271303 48 H 7.866938 7.239284 6.419509 8.091031 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245803 0.000000 43 H 10.485729 7.604731 0.000000 44 H 5.789348 4.165970 9.320103 0.000000 45 H 11.665532 9.218080 2.251063 10.132390 0.000000 46 H 8.494196 7.927800 4.779870 7.380586 4.288990 47 H 13.217116 11.093166 4.694036 11.288011 2.451716 48 H 10.537396 10.067871 6.327537 8.914853 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745635 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7718650432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2315 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000718 -0.000003574 -0.000002489 2 9 0.000000502 -0.000002525 -0.000000470 3 9 -0.000000308 0.000001699 0.000000496 4 8 -0.000000369 0.000001685 0.000000704 5 7 0.000000232 -0.000001170 0.000003458 6 7 0.000000166 -0.000000168 -0.000001647 7 7 -0.000000192 0.000000578 0.000004408 8 7 0.000000076 -0.000001066 0.000006045 9 7 -0.000000480 0.000002555 -0.000000820 10 6 -0.000000016 0.000000141 0.000000247 11 6 0.000000117 -0.000000402 -0.000001754 12 6 0.000000252 -0.000001411 0.000001609 13 6 -0.000000049 0.000000542 0.000000239 14 6 -0.000000149 0.000001212 -0.000003166 15 6 0.000000261 -0.000001285 -0.000001919 16 6 0.000000124 -0.000000843 0.000000084 17 6 -0.000000479 0.000002275 0.000000648 18 6 0.000000329 -0.000001435 -0.000001977 19 6 0.000000066 -0.000000445 0.000000002 20 6 -0.000000560 0.000002695 0.000000795 21 6 0.000000244 -0.000002000 0.000004589 22 6 0.000000708 -0.000003223 -0.000002419 23 6 -0.000000284 0.000001331 0.000000351 24 6 0.000000129 -0.000000605 -0.000001725 25 6 -0.000000269 0.000000362 0.000006125 26 6 0.000000310 -0.000001555 -0.000002116 27 6 -0.000000221 0.000001162 -0.000001061 28 6 0.000000193 -0.000000768 -0.000001789 29 6 -0.000000428 0.000001999 -0.000000906 30 6 -0.000000195 0.000001044 -0.000001248 31 6 -0.000000253 0.000001834 -0.000001066 32 1 0.000000336 -0.000001489 -0.000002235 33 1 0.000000296 -0.000001643 0.000001637 34 1 0.000000500 -0.000002753 0.000001183 35 1 -0.000000373 0.000002308 -0.000002772 36 1 -0.000000277 0.000001795 -0.000003120 37 1 -0.000000055 0.000000788 -0.000004577 38 1 -0.000000395 0.000001820 0.000002092 39 1 -0.000000657 0.000003348 0.000000965 40 1 0.000000298 -0.000001531 -0.000000269 41 1 -0.000000812 0.000004075 0.000001096 42 1 0.000000496 -0.000003353 0.000004304 43 1 0.000000902 -0.000004336 -0.000002605 44 1 -0.000000439 0.000001429 0.000007061 45 1 0.000000642 -0.000002978 -0.000002599 46 1 -0.000000350 0.000001981 -0.000000800 47 1 0.000000360 -0.000001547 -0.000002186 48 1 -0.000000650 0.000003450 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007061 RMS 0.000001920 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 0.000000050 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -5.59D-11 DEPred=-4.67D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.78000828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66723 0.33277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 -0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 -0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 0.00000 -0.00000 0.00000 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-0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00271 -0.00000 -0.00000 0.00000 0.00000 -0.00271 D121 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.951886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737081 2.564732 2 9 0 -3.544776 -1.107360 1.738460 3 9 0 -7.011345 -1.099616 -1.401413 4 8 0 -0.866043 0.263483 -1.274692 5 7 0 -2.120255 2.042328 0.700331 6 7 0 1.542523 -1.025600 0.240070 7 7 0 -1.828645 2.733626 -0.426326 8 7 0 -3.467588 3.764076 0.718043 9 7 0 8.636027 0.981168 -1.648115 10 6 0 -1.556166 -0.220561 -0.145400 11 6 0 -0.890704 -1.571311 0.260465 12 6 0 -1.423955 0.804102 1.004487 13 6 0 -3.034904 -0.459610 -0.480260 14 6 0 -0.808304 -2.532561 -0.929250 15 6 0 0.475831 -1.395618 0.874107 16 6 0 -3.959173 -0.888789 0.467919 17 6 0 -3.520968 -0.258240 -1.770969 18 6 0 2.648811 -0.981807 1.064797 19 6 0 -5.295037 -1.111713 0.193890 20 6 0 -4.854973 -0.468475 -2.098798 21 6 0 -3.099372 2.671303 1.364261 22 6 0 2.405622 -1.334678 2.360990 23 6 0 -5.718577 -0.891575 -1.105071 24 6 0 3.945437 -0.568352 0.497399 25 6 0 -2.664426 3.753306 -0.371659 26 6 0 5.125017 -0.624057 1.248530 27 6 0 4.006332 -0.107675 -0.821914 28 6 0 6.332195 -0.226178 0.702674 29 6 0 5.208916 0.291834 -1.378936 30 6 0 6.379045 0.234994 -0.616896 31 6 0 7.627755 0.647648 -1.187546 32 1 0 -1.534389 -2.011849 1.025331 33 1 0 -0.367352 1.031236 1.152863 34 1 0 -1.840864 0.414379 1.931297 35 1 0 -0.152132 -2.126618 -1.698676 36 1 0 -1.796703 -2.698737 -1.361673 37 1 0 -0.410329 -3.496117 -0.604032 38 1 0 -1.061902 1.216693 -1.354007 39 1 0 -2.822824 0.065046 -2.532459 40 1 0 -5.975420 -1.444157 0.967245 41 1 0 -5.224030 -0.310132 -3.104696 42 1 0 -3.501631 2.306750 2.298574 43 1 0 3.091893 -1.375285 3.193035 44 1 0 -2.689571 4.510786 -1.142079 45 1 0 5.107732 -0.987288 2.269387 46 1 0 3.094597 -0.066076 -1.404043 47 1 0 7.240172 -0.273770 1.292398 48 1 0 5.246045 0.648945 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621153 4.258393 6.295938 0.000000 5 N 5.098857 3.609364 6.181577 2.939057 0.000000 6 N 2.557018 5.304006 8.710259 3.123688 4.799997 7 N 5.965158 4.731235 6.519580 2.783511 1.353620 8 N 7.173640 4.977761 6.380111 4.795121 2.186329 9 N 9.344852 12.814165 15.787045 9.536449 11.060691 10 C 3.868216 2.879221 5.666505 1.409208 2.480751 11 C 2.833561 3.073080 6.359762 2.392442 3.842351 12 C 3.690270 2.947929 6.374278 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913773 14 C 3.907561 4.078745 6.383885 2.817894 5.030543 15 C 1.746420 4.122558 7.830927 3.028296 4.311535 16 C 5.224233 1.354168 3.585332 3.732543 3.468008 17 C 6.263107 3.610770 3.609324 2.750839 3.655398 18 C 2.534896 6.231381 9.970691 4.402062 5.658818 19 C 6.523385 2.334337 2.343256 4.864554 4.503743 20 C 7.400925 4.104795 2.352578 4.138415 4.649509 21 C 5.974337 3.823179 6.096910 4.213007 1.339807 22 C 1.715954 5.987191 10.143481 5.145492 5.886045 23 C 7.484980 3.585755 1.342516 4.990993 4.981484 24 C 3.981276 7.611442 11.132780 5.194477 6.606773 25 C 7.101064 5.371563 6.595980 4.028463 2.091107 26 C 4.702331 8.697064 12.431397 6.561034 7.739774 27 C 4.972724 8.035803 11.077408 4.907423 6.668944 28 C 6.075434 9.970151 13.536622 7.480934 8.751574 29 C 6.288948 9.396969 12.299244 6.075919 7.816926 30 C 6.760021 10.287460 13.479584 7.274943 8.788609 31 C 8.189623 11.681910 14.744556 8.502928 10.026611 32 H 2.768343 2.316962 6.059563 3.303623 4.109162 33 H 3.302340 3.874602 7.430175 2.594447 2.073587 34 H 3.426754 2.292639 6.335062 3.354312 2.059989 35 H 4.375186 4.935872 6.942038 2.530220 5.197004 36 H 4.777779 3.898598 5.454472 3.106194 5.180178 37 H 3.805477 4.584560 7.067704 3.846043 5.941345 38 H 5.231091 4.596655 6.384623 0.976351 2.453994 39 H 6.480290 4.487371 4.492150 2.334599 3.854112 40 H 6.918754 2.572204 2.608139 5.835071 5.204720 41 H 8.358692 5.187642 2.592095 4.761303 5.444788 42 H 5.873656 3.460019 6.132807 4.887688 2.128966 43 H 2.451548 6.799482 11.102269 6.189620 6.712685 44 H 8.037847 6.371219 7.086719 4.624113 3.132391 45 H 4.431611 8.669614 12.663310 7.057684 7.992766 46 H 4.903115 7.418954 10.158656 3.976432 6.005701 47 H 6.773650 10.826308 14.527366 8.519935 9.660872 48 H 7.111389 9.874370 12.421813 6.227046 8.113312 6 7 8 9 10 6 N 0.000000 7 N 5.093195 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609872 10.680508 12.642815 0.000000 10 C 3.224679 2.979997 4.502932 10.372228 0.000000 11 C 2.493755 4.459136 5.942732 10.045717 1.559517 12 C 3.568212 2.435994 3.608315 10.405330 1.545851 13 C 4.668197 3.413902 4.411652 11.817376 1.534908 14 C 3.027314 5.387649 7.030862 10.102398 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559134 16 C 5.508112 4.296594 4.685443 12.907882 2.568488 17 C 5.502005 3.690973 4.730440 12.220628 2.550360 18 C 1.380567 6.006289 7.749450 6.860023 4.441386 19 C 6.838259 5.214132 5.233320 14.207311 3.858552 20 C 6.834373 4.712671 5.270097 13.576144 3.841790 21 C 6.039709 2.196551 1.321868 12.233175 3.608800 22 C 2.310578 6.499943 7.949287 7.762346 4.818612 23 C 7.385861 5.360442 5.483228 14.486432 4.323990 24 C 2.459530 6.715382 8.589037 5.385711 5.549936 25 C 6.396137 1.319570 1.353749 11.705312 4.131712 26 C 3.743326 7.901430 9.662815 4.826437 6.836963 27 C 2.835621 6.502033 8.556951 4.827242 5.604623 28 C 4.877913 8.754108 10.581026 3.505928 7.933821 29 C 4.218915 7.509799 9.577865 3.506099 6.895687 30 C 5.071038 8.581705 10.544793 2.591169 7.962249 31 C 6.470540 9.713613 11.681183 1.157571 9.283549 32 H 3.325163 4.971260 6.098606 10.933564 2.140047 33 H 2.951506 2.743601 4.155592 9.429148 2.160037 34 H 4.047357 3.307180 3.916463 11.085968 2.190176 35 H 2.800506 5.296370 7.178653 9.321622 2.831436 36 H 4.063914 5.512392 6.991784 11.066418 2.771017 37 H 3.260306 6.391627 7.987811 10.147549 3.500365 38 H 3.788402 1.936381 4.070611 9.705246 1.941835 39 H 5.285138 3.541964 4.966318 11.529381 2.717360 40 H 7.564618 6.049104 5.785933 15.040502 4.718577 41 H 7.581925 5.288361 5.856416 13.996080 4.713669 42 H 6.386351 3.225862 2.150125 12.831846 4.018101 43 H 3.353033 7.361700 8.692837 7.728326 5.838065 44 H 7.104401 2.100426 2.150102 11.873646 4.966247 45 H 4.102476 8.320180 9.925636 5.627655 7.129279 46 H 2.456161 5.747398 7.888954 5.644797 4.820545 47 H 5.842588 9.707826 11.458193 3.488538 8.913229 48 H 4.847530 7.635366 9.765427 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818645 4.482312 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447531 5.913080 4.281671 2.220235 19 C 4.428748 4.394621 2.447022 4.838495 5.817750 20 C 4.743184 4.798095 2.435651 4.690824 6.173753 21 C 4.908803 2.534344 3.634423 6.131019 5.437111 22 C 3.915861 4.591312 6.199821 4.752886 2.436930 23 C 5.063110 5.076350 2.789100 5.180206 6.522415 24 C 4.944727 5.565172 7.049312 5.337742 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158292 26 C 6.169479 6.707327 8.342666 6.602228 4.727624 27 C 5.224437 5.801301 7.058300 5.391875 4.123072 28 C 7.360381 7.830098 9.444383 7.679147 5.974444 29 C 6.585158 7.066690 8.326635 6.662309 5.506886 30 C 7.541999 7.989967 9.440529 7.708106 6.303167 31 C 8.921024 9.314663 10.743304 9.019287 7.718508 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150938 2.584237 34 H 2.763593 1.088427 2.829345 4.234781 3.124231 35 H 2.166123 4.184943 3.545959 1.089664 2.747347 36 H 2.173305 4.243529 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732428 3.781751 3.762085 39 H 3.769771 3.874665 2.128794 3.657340 4.961790 40 H 5.135177 5.076602 3.422168 5.610740 6.452106 41 H 5.629617 5.706792 3.420859 5.400962 7.035451 42 H 5.100017 2.872167 3.948733 6.410288 5.617547 43 H 4.949695 5.471047 7.202028 5.791723 3.495944 44 H 6.495764 4.466434 5.026141 7.293367 6.997884 45 H 6.352802 6.889992 8.610548 6.900625 4.854693 46 H 4.573724 5.193799 6.211202 4.641294 3.716933 47 H 8.298171 8.735662 10.428520 8.649613 6.869484 48 H 7.048104 7.490951 8.572895 6.996064 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635538 6.828711 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770536 4.311569 6.817367 4.527905 4.993307 22 C 6.655310 7.304538 1.365202 8.002887 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809536 1.474491 9.261410 9.175916 25 C 4.891862 4.334078 7.260522 5.559530 5.060132 26 C 9.121510 9.165383 2.508653 10.484637 10.527536 27 C 8.106977 7.588387 2.483274 9.410389 8.960097 28 C 10.315349 10.158974 3.777490 11.671999 11.535150 29 C 9.426484 8.755977 3.761400 10.713391 10.118208 30 C 10.455547 9.979249 4.268880 11.779439 11.353152 31 C 11.805004 11.200672 5.702461 13.114964 12.565613 32 H 2.729752 3.852393 4.308330 3.955252 4.813364 33 H 4.129990 4.489636 3.627305 5.458383 5.741182 34 H 2.885646 4.120914 4.780935 4.156784 5.109398 35 H 4.551913 3.852936 4.097885 5.573267 5.002624 36 H 3.361487 3.016064 5.347729 4.144486 3.856221 37 H 4.532276 4.639144 4.297102 5.493854 5.581738 38 H 4.018289 2.897635 4.945038 5.073154 4.216858 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934061 3.395327 1.083100 42 H 3.711079 4.810480 7.082707 4.396804 5.373107 43 H 7.574990 8.343804 2.209195 8.910945 9.590542 44 H 5.775759 4.881632 7.971022 6.339224 5.513376 45 H 9.244661 9.555650 2.738131 10.608524 10.890625 46 H 7.344166 6.628519 2.670667 8.604227 7.990011 47 H 11.246481 11.188681 4.651205 12.611119 12.563067 48 H 9.763952 8.836356 4.628265 10.997766 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880866 0.000000 23 C 5.064773 8.843785 0.000000 24 C 7.802317 2.535992 9.801303 0.000000 25 C 2.091251 7.685073 5.607196 7.944953 0.000000 26 C 8.860777 3.022856 11.099303 1.399540 9.080845 27 C 7.936820 3.768115 9.760560 1.398756 7.720681 28 C 9.888759 4.404175 12.203762 2.419884 9.895942 29 C 9.067230 4.948843 10.994796 2.420110 8.659440 30 C 9.985037 5.207664 12.159766 2.794542 9.706854 31 C 11.210627 6.617583 13.435051 4.228140 10.781455 32 H 4.949339 4.215001 4.827117 5.691299 6.038673 33 H 3.193500 3.840119 6.118094 4.646339 3.874323 34 H 2.645577 4.612644 5.095262 6.041780 4.138876 35 H 6.409980 4.863144 5.732626 4.903163 6.530398 36 H 6.161574 5.777405 4.325826 6.400536 6.584978 37 H 7.010149 4.625231 5.933984 5.362616 7.595333 38 H 3.695423 5.686336 5.117752 5.629168 3.157134 39 H 4.696113 7.296693 3.367186 7.442485 4.277547 40 H 5.036495 8.496845 2.160048 9.970516 6.306264 41 H 5.777084 9.441134 2.140363 9.854993 5.525631 42 H 1.080579 6.939707 5.170003 8.183475 3.150172 43 H 7.619124 1.079313 9.814890 2.940431 8.493804 44 H 3.135821 8.508933 6.193685 8.515213 1.080719 45 H 9.031118 2.725889 11.340418 2.160181 9.479177 46 H 7.315874 4.032309 8.856798 2.142823 6.987120 47 H 10.751036 5.063623 13.193131 3.402070 10.820697 48 H 9.376437 5.889394 11.147963 3.402579 8.736889 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520612 8.388542 33 H 5.737183 4.932137 6.831376 6.168589 7.019966 34 H 7.075876 6.484012 8.289676 7.789227 8.607693 35 H 6.228324 4.705068 7.171099 5.889990 7.028779 36 H 7.682946 6.378100 8.743801 7.617251 8.718046 37 H 6.505442 5.570988 7.606683 6.820921 7.747061 38 H 6.959851 5.265365 7.809256 6.338702 7.541535 39 H 8.828303 7.042242 9.714179 8.117321 9.400673 40 H 11.134244 10.228521 12.370564 11.558875 12.568287 41 H 11.231736 9.510608 12.167557 10.591835 11.879295 42 H 9.171220 8.481532 10.279434 9.667346 10.508087 43 H 2.911878 4.308463 4.245221 5.306975 5.283364 44 H 9.651394 8.140504 10.355395 8.957776 10.039821 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339448 3.261687 0.000000 34 H 9.971778 2.607927 1.776995 0.000000 35 H 8.275534 3.056800 4.260239 4.741855 0.000000 36 H 10.002451 2.497682 4.720025 4.531787 1.773557 37 H 9.062123 2.474144 4.856485 4.875069 1.772128 38 H 8.709860 4.038313 2.607909 3.470405 3.481983 39 H 10.552859 4.316414 4.532600 4.583819 3.554037 40 H 13.930727 4.477545 6.132899 4.634447 6.440774 41 H 13.029244 5.793653 6.596468 6.109988 5.567823 42 H 11.780021 4.913398 3.572575 2.544426 6.844844 43 H 6.622371 5.148460 4.681883 5.396942 5.917520 44 H 11.016947 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834850 5.941180 7.096617 6.686537 46 H 4.594104 5.578118 4.441504 5.976129 3.856669 47 H 2.673828 8.949031 7.719905 9.129455 8.186924 48 H 2.673286 8.049715 6.655113 8.309827 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172092 4.713899 2.411615 0.000000 40 H 4.945655 6.135934 6.050702 4.946158 0.000000 41 H 4.526603 6.290908 4.766489 2.496798 4.293169 42 H 6.431103 7.187108 4.525687 5.368882 4.686296 43 H 6.811407 5.584014 6.681912 8.357016 9.336758 44 H 7.267920 8.342357 3.680389 4.659991 7.120912 45 H 7.986544 6.708186 7.486715 9.330534 11.168732 46 H 5.554954 4.968874 4.350228 6.025479 9.475618 47 H 9.725722 8.515288 8.840213 10.770711 13.271299 48 H 7.866937 7.239291 6.419499 8.091027 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245803 0.000000 43 H 10.485731 7.604735 0.000000 44 H 5.789352 4.165970 9.320106 0.000000 45 H 11.665531 9.218062 2.251060 10.132367 0.000000 46 H 8.494194 7.927793 4.779871 7.380576 4.288990 47 H 13.217113 11.093141 4.694035 11.287978 2.451716 48 H 10.537392 10.067855 6.327538 8.914830 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720983575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 368 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000746 -0.000003505 -0.000002445 2 9 0.000000520 -0.000002530 -0.000000492 3 9 -0.000000356 0.000001651 0.000000460 4 8 -0.000000282 0.000001746 0.000000710 5 7 0.000000135 -0.000001010 0.000003384 6 7 0.000000057 -0.000000419 -0.000001723 7 7 -0.000000205 0.000000531 0.000004467 8 7 0.000000014 -0.000001131 0.000006194 9 7 -0.000000423 0.000002478 -0.000000852 10 6 -0.000000086 0.000000122 0.000000236 11 6 0.000000139 -0.000000418 -0.000001837 12 6 0.000000221 -0.000001474 0.000001601 13 6 -0.000000125 0.000000539 0.000000341 14 6 -0.000000176 0.000001232 -0.000003134 15 6 0.000000315 -0.000001190 -0.000001946 16 6 0.000000208 -0.000000783 -0.000000044 17 6 -0.000000473 0.000002322 0.000000699 18 6 0.000000333 -0.000001430 -0.000001906 19 6 0.000000057 -0.000000492 -0.000000043 20 6 -0.000000540 0.000002712 0.000000767 21 6 0.000000297 -0.000002061 0.000004720 22 6 0.000000661 -0.000003152 -0.000002348 23 6 -0.000000230 0.000001294 0.000000463 24 6 0.000000135 -0.000000580 -0.000001701 25 6 -0.000000154 0.000000331 0.000005958 26 6 0.000000386 -0.000001592 -0.000002110 27 6 -0.000000202 0.000001285 -0.000001118 28 6 0.000000207 -0.000000804 -0.000001978 29 6 -0.000000326 0.000002041 -0.000000836 30 6 -0.000000109 0.000001015 -0.000001257 31 6 -0.000000476 0.000001847 -0.000000969 32 1 0.000000331 -0.000001496 -0.000002232 33 1 0.000000280 -0.000001632 0.000001635 34 1 0.000000495 -0.000002743 0.000001192 35 1 -0.000000385 0.000002305 -0.000002767 36 1 -0.000000274 0.000001781 -0.000003113 37 1 -0.000000039 0.000000791 -0.000004589 38 1 -0.000000403 0.000001793 0.000002075 39 1 -0.000000693 0.000003382 0.000000973 40 1 0.000000320 -0.000001569 -0.000000269 41 1 -0.000000811 0.000004082 0.000001084 42 1 0.000000541 -0.000003299 0.000004226 43 1 0.000000896 -0.000004311 -0.000002584 44 1 -0.000000459 0.000001467 0.000007056 45 1 0.000000641 -0.000003007 -0.000002591 46 1 -0.000000378 0.000002031 -0.000000796 47 1 0.000000347 -0.000001611 -0.000002186 48 1 -0.000000673 0.000003456 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007056 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000052 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= -1.36D-12 DEPred=-8.95D-12 R= 1.52D-01 Trust test= 1.52D-01 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.98307644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 -0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11238 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 -0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.916006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750011 -1.736993 2.564757 2 9 0 -3.544787 -1.107378 1.738446 3 9 0 -7.011320 -1.099675 -1.401466 4 8 0 -0.866039 0.263521 -1.274666 5 7 0 -2.120302 2.042338 0.700352 6 7 0 1.542534 -1.025583 0.240075 7 7 0 -1.828695 2.733644 -0.426301 8 7 0 -3.467655 3.764070 0.718066 9 7 0 8.636063 0.981051 -1.648158 10 6 0 -1.556171 -0.220539 -0.145386 11 6 0 -0.890695 -1.571282 0.260479 12 6 0 -1.423987 0.804120 1.004509 13 6 0 -3.034901 -0.459606 -0.480264 14 6 0 -0.808287 -2.532532 -0.929235 15 6 0 0.475838 -1.395576 0.874121 16 6 0 -3.959173 -0.888807 0.467902 17 6 0 -3.520954 -0.258235 -1.770977 18 6 0 2.648821 -0.981773 1.064804 19 6 0 -5.295031 -1.111753 0.193856 20 6 0 -4.854952 -0.468491 -2.098822 21 6 0 -3.099428 2.671299 1.364282 22 6 0 2.405627 -1.334603 2.361007 23 6 0 -5.718559 -0.891613 -1.105108 24 6 0 3.945451 -0.568347 0.497395 25 6 0 -2.664489 3.753313 -0.371634 26 6 0 5.125039 -0.624099 1.248511 27 6 0 4.006344 -0.107653 -0.821912 28 6 0 6.332223 -0.226250 0.702644 29 6 0 5.208933 0.291827 -1.378943 30 6 0 6.379070 0.234939 -0.616919 31 6 0 7.627786 0.647560 -1.187580 32 1 0 -1.534375 -2.011827 1.025346 33 1 0 -0.367389 1.031268 1.152897 34 1 0 -1.840901 0.414387 1.931312 35 1 0 -0.152129 -2.126578 -1.698668 36 1 0 -1.796686 -2.698727 -1.361650 37 1 0 -0.410292 -3.496080 -0.604020 38 1 0 -1.061916 1.216727 -1.353982 39 1 0 -2.822808 0.065067 -2.532458 40 1 0 -5.975415 -1.444213 0.967202 41 1 0 -5.223999 -0.310148 -3.104724 42 1 0 -3.501684 2.306738 2.298592 43 1 0 3.091895 -1.375185 3.193055 44 1 0 -2.689642 4.510795 -1.142051 45 1 0 5.107755 -0.987349 2.269361 46 1 0 3.094604 -0.066019 -1.404030 47 1 0 7.240205 -0.273881 1.292357 48 1 0 5.246060 0.648952 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418652 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621129 4.258391 6.295941 0.000000 5 N 5.098828 3.609364 6.181582 2.939058 0.000000 6 N 2.557018 5.304021 8.710257 3.123692 4.800038 7 N 5.965128 4.731232 6.519577 2.783512 1.353619 8 N 7.173609 4.977764 6.380125 4.795126 2.186329 9 N 9.344851 12.814200 15.787048 9.536471 11.060796 10 C 3.868201 2.879219 5.666505 1.409209 2.480751 11 C 2.833562 3.073076 6.359759 2.392442 3.842353 12 C 3.690243 2.947928 6.374280 2.407943 1.452773 13 C 5.022890 2.366911 4.131612 2.420320 2.913773 14 C 3.907576 4.078728 6.383863 2.817902 5.030545 15 C 1.746421 4.122565 7.830926 3.028286 4.311541 16 C 5.224235 1.354168 3.585333 3.732543 3.468010 17 C 6.263102 3.610770 3.609324 2.750841 3.655398 18 C 2.534896 6.231400 9.970693 4.402058 5.658852 19 C 6.523390 2.334337 2.343256 4.864556 4.503746 20 C 7.400923 4.104794 2.352578 4.138417 4.649511 21 C 5.974308 3.823185 6.096927 4.213011 1.339807 22 C 1.715954 5.987206 10.143485 5.145475 5.886046 23 C 7.484983 3.585755 1.342517 4.990995 4.981487 24 C 3.981276 7.611466 11.132781 5.194481 6.606832 25 C 7.101032 5.371562 6.595983 4.028466 2.091107 26 C 4.702330 8.697095 12.431402 6.561044 7.739853 27 C 4.972724 8.035823 11.077406 4.907430 6.668998 28 C 6.075434 9.970185 13.536628 7.480949 8.751666 29 C 6.288948 9.396994 12.299243 6.075933 7.816997 30 C 6.760021 10.287492 13.479587 7.274960 8.788698 31 C 8.189622 11.681944 14.744559 8.502948 10.026709 32 H 2.768346 2.316958 6.059568 3.303624 4.109159 33 H 3.302303 3.874601 7.430176 2.594446 2.073587 34 H 3.426735 2.292639 6.335064 3.354312 2.059988 35 H 4.375205 4.935854 6.942001 2.530221 5.197006 36 H 4.777789 3.898569 5.454444 3.106217 5.180181 37 H 3.805501 4.584550 7.067691 3.846046 5.941347 38 H 5.231066 4.596654 6.384621 0.976351 2.453997 39 H 6.480282 4.487372 4.492149 2.334603 3.854112 40 H 6.918761 2.572203 2.608141 5.835071 5.204724 41 H 8.358689 5.187641 2.592095 4.761305 5.444789 42 H 5.873629 3.460031 6.132832 4.887692 2.128966 43 H 2.451548 6.799497 11.102275 6.189599 6.712677 44 H 8.037816 6.371217 7.086718 4.624117 3.132391 45 H 4.431610 8.669646 12.663317 7.057692 7.992847 46 H 4.903116 7.418968 10.158649 3.976433 6.005733 47 H 6.773649 10.826345 14.527374 8.519952 9.660974 48 H 7.111388 9.874392 12.421808 6.227060 8.113377 6 7 8 9 10 6 N 0.000000 7 N 5.093234 0.000000 8 N 6.947751 2.248898 0.000000 9 N 7.609872 10.680622 12.642951 0.000000 10 C 3.224694 2.979996 4.502935 10.372260 0.000000 11 C 2.493754 4.459137 5.942734 10.045717 1.559517 12 C 3.568252 2.435995 3.608315 10.405410 1.545851 13 C 4.668204 3.413897 4.411656 11.817397 1.534907 14 C 3.027299 5.387652 7.030863 10.102369 2.553246 15 C 1.294893 4.904327 6.495955 8.865637 2.559134 16 C 5.508121 4.296590 4.685449 12.907906 2.568487 17 C 5.502005 3.690967 4.730445 12.220637 2.550361 18 C 1.380568 6.006319 7.749486 6.860022 4.441395 19 C 6.838264 5.214130 5.233330 14.207330 3.858552 20 C 6.834370 4.712666 5.270106 13.576146 3.841790 21 C 6.039751 2.196550 1.321868 12.233294 3.608803 22 C 2.310579 6.499938 7.949287 7.762345 4.818608 23 C 7.385861 5.360439 5.483239 14.486440 4.323989 24 C 2.459530 6.715439 8.589102 5.385710 5.549953 25 C 6.396177 1.319570 1.353749 11.705445 4.131713 26 C 3.743323 7.901510 9.662908 4.826437 6.836985 27 C 2.835625 6.502089 8.557011 4.827241 5.604641 28 C 4.877911 8.754203 10.581139 3.505928 7.933848 29 C 4.218918 7.509874 9.577949 3.506099 6.895710 30 C 5.071038 8.581799 10.544901 2.591169 7.962276 31 C 6.470540 9.713719 11.681307 1.157571 9.283578 32 H 3.325161 4.971257 6.098605 10.933561 2.140047 33 H 2.951557 2.743604 4.155591 9.429241 2.160037 34 H 4.047398 3.307180 3.916462 11.086049 2.190177 35 H 2.800499 5.296372 7.178653 9.321600 2.831432 36 H 4.063906 5.512400 6.991788 11.066396 2.771022 37 H 3.260274 6.391629 7.987813 10.147486 3.500365 38 H 3.788421 1.936383 4.070616 9.705302 1.941836 39 H 5.285137 3.541958 4.966322 11.529386 2.717362 40 H 7.564624 6.049101 5.785944 15.040522 4.718575 41 H 7.581919 5.288356 5.856425 13.996074 4.713669 42 H 6.386392 3.225862 2.150125 12.831960 4.018106 43 H 3.353033 7.361687 8.692826 7.728324 5.838057 44 H 7.104440 2.100427 2.150101 11.873788 4.966248 45 H 4.102471 8.320260 9.925733 5.627656 7.129300 46 H 2.456169 5.747429 7.888987 5.644797 4.820556 47 H 5.842585 9.707932 11.458321 3.488539 8.913258 48 H 4.847534 7.635436 9.765504 3.488564 7.219199 11 12 13 14 15 11 C 0.000000 12 C 2.545686 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531735 3.905342 3.075128 0.000000 15 C 1.508258 2.909467 3.877588 2.488723 0.000000 16 C 3.150294 3.095337 1.391945 3.818627 4.482316 17 C 3.573397 3.637195 1.393821 3.638615 4.925894 18 C 3.677314 4.447563 5.913086 4.281663 2.220236 19 C 4.428744 4.394622 2.447023 4.838473 5.817753 20 C 4.743182 4.798095 2.435651 4.690810 6.173751 21 C 4.908806 2.534343 3.634430 6.131020 5.437118 22 C 3.915862 4.591314 6.199821 4.752890 2.436931 23 C 5.063106 5.076351 2.789100 5.180186 6.522414 24 C 4.944726 5.565222 7.049323 5.337726 3.586703 25 C 5.647763 3.482866 4.230566 6.577861 6.158296 26 C 6.169475 6.707390 8.342682 6.602200 4.727622 27 C 5.224440 5.801348 7.058309 5.391866 4.123074 28 C 7.360378 7.830171 9.444402 7.679117 5.974442 29 C 6.585161 7.066747 8.326648 6.662295 5.506887 30 C 7.541999 7.990037 9.440546 7.708082 6.303167 31 C 8.921023 9.314739 10.743324 9.019260 7.718508 32 H 1.092440 2.818186 2.632077 2.149122 2.107983 33 H 2.800630 1.090878 3.464901 4.150945 2.584245 34 H 2.763595 1.088427 2.829346 4.234780 3.124244 35 H 2.166123 4.184947 3.545939 1.089664 2.747353 36 H 2.173305 4.243530 2.706230 1.091575 3.444015 37 H 2.164022 4.701772 4.015478 1.092057 2.717029 38 H 3.226267 2.421532 2.732425 3.781757 3.762081 39 H 3.769774 3.874666 2.128795 3.657341 4.961786 40 H 5.135171 5.076602 3.422168 5.610716 6.452108 41 H 5.629615 5.706792 3.420859 5.400950 7.035446 42 H 5.100021 2.872166 3.948745 6.410288 5.617556 43 H 4.949695 5.471042 7.202027 5.791731 3.495944 44 H 6.495765 4.466435 5.026137 7.293370 6.997887 45 H 6.352794 6.890056 8.610563 6.900592 4.854688 46 H 4.573731 5.193829 6.211206 4.641301 3.716938 47 H 8.298166 8.735741 10.428541 8.649577 6.869481 48 H 7.048109 7.491004 8.572906 6.996055 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635549 6.828710 0.000000 19 C 1.381782 2.781440 7.992511 0.000000 20 C 2.750847 1.389691 8.159570 2.421534 0.000000 21 C 3.770545 4.311578 6.817403 4.527919 4.993319 22 C 6.655318 7.304534 1.365201 8.002895 8.564825 23 C 2.360044 2.382019 8.644634 1.383888 1.382866 24 C 7.911172 7.809538 1.474491 9.261421 9.175914 25 C 4.891861 4.334076 7.260555 5.559531 5.060131 26 C 9.121531 9.165389 2.508652 10.484653 10.527538 27 C 8.106989 7.588386 2.483274 9.410397 8.960093 28 C 10.315372 10.158982 3.777489 11.672018 11.535153 29 C 9.426500 8.755980 3.761400 10.713402 10.118205 30 C 10.455568 9.979255 4.268880 11.779455 11.353153 31 C 11.805027 11.200679 5.702460 13.114981 12.565614 32 H 2.729755 3.852402 4.308329 3.955255 4.813371 33 H 4.129990 4.489636 3.627343 5.458383 5.741182 34 H 2.885647 4.120915 4.780973 4.156786 5.109399 35 H 4.551889 3.852910 4.097886 5.573236 5.002592 36 H 3.361461 3.016065 5.347723 4.144454 3.856211 37 H 4.532267 4.639142 4.297079 5.493842 5.581732 38 H 4.018287 2.897631 4.945048 5.073153 4.216855 39 H 3.347142 1.082491 6.631357 3.863881 2.145304 40 H 2.150119 3.863748 8.637177 1.082366 3.407048 41 H 3.833834 2.163779 8.934055 3.395327 1.083100 42 H 3.711095 4.810494 7.082743 4.396826 5.373126 43 H 7.574997 8.343798 2.209195 8.910955 9.590539 44 H 5.775756 4.881627 7.971054 6.339222 5.513371 45 H 9.244682 9.555656 2.738129 10.608542 10.890628 46 H 7.344173 6.628514 2.670669 8.604229 7.990003 47 H 11.246507 11.188690 4.651204 12.611140 12.563072 48 H 9.763965 8.836356 4.628265 10.997774 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064788 8.843788 0.000000 24 C 7.802379 2.535992 9.801306 0.000000 25 C 2.091251 7.685069 5.607197 7.945015 0.000000 26 C 8.860863 3.022857 11.099311 1.399540 9.080933 27 C 7.936876 3.768113 9.760560 1.398756 7.720740 28 C 9.888861 4.404176 12.203770 2.419884 9.896051 29 C 9.067305 4.948841 10.994798 2.420110 8.659523 30 C 9.985135 5.207663 12.159772 2.794542 9.706960 31 C 11.210737 6.617581 13.435058 4.228139 10.781577 32 H 4.949337 4.215001 4.827122 5.691297 6.038671 33 H 3.193496 3.840116 6.118094 4.646401 3.874324 34 H 2.645574 4.612656 5.095264 6.041833 4.138875 35 H 6.409981 4.863157 5.732591 4.903155 6.530398 36 H 6.161576 5.777408 4.325802 6.400524 6.584985 37 H 7.010152 4.625232 5.933973 5.362577 7.595335 38 H 3.695428 5.686324 5.117750 5.629193 3.157137 39 H 4.696121 7.296685 3.367186 7.442483 4.277544 40 H 5.036508 8.496857 2.160049 9.970529 6.306266 41 H 5.777096 9.441128 2.140363 9.854985 5.525630 42 H 1.080579 6.939711 5.170025 8.183535 3.150172 43 H 7.619116 1.079313 9.814894 2.940430 8.493790 44 H 3.135821 8.508928 6.193683 8.515276 1.080719 45 H 9.031209 2.725891 11.340427 2.160180 9.479268 46 H 7.315906 4.032307 8.856794 2.142824 6.987151 47 H 10.751151 5.063624 13.193142 3.402070 10.820819 48 H 9.376507 5.889391 11.147963 3.402579 8.736967 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433598 32 H 6.806128 6.143110 8.073152 7.520614 8.388540 33 H 5.737260 4.932195 6.831462 6.168659 7.020049 34 H 7.075944 6.484061 8.289752 7.789285 8.607764 35 H 6.228306 4.705067 7.171078 5.889982 7.028762 36 H 7.682922 6.378098 8.743776 7.617244 8.718028 37 H 6.505385 5.570959 7.606620 6.820882 7.747006 38 H 6.959886 5.265391 7.809301 6.338739 7.541580 39 H 8.828304 7.042238 9.714182 8.117320 9.400676 40 H 11.134262 10.228531 12.370585 11.558887 12.568305 41 H 11.231732 9.510597 12.167553 10.591825 11.879289 42 H 9.171305 8.481587 10.279533 9.667419 10.508180 43 H 2.911882 4.308459 4.245223 5.306972 5.283363 44 H 9.651485 8.140564 10.355508 8.957863 10.039932 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339537 3.261680 0.000000 34 H 9.971855 2.607920 1.776995 0.000000 35 H 8.275514 3.056800 4.260253 4.741858 0.000000 36 H 10.002430 2.497677 4.720032 4.531781 1.773557 37 H 9.062063 2.474147 4.856489 4.875070 1.772128 38 H 8.709911 4.038314 2.607912 3.470407 3.481984 39 H 10.552863 4.316424 4.532601 4.583821 3.554018 40 H 13.930746 4.477544 6.132899 4.634449 6.440742 41 H 13.029237 5.793661 6.596468 6.109989 5.567790 42 H 11.780126 4.913396 3.572569 2.544423 6.844845 43 H 6.622369 5.148461 4.681871 5.396947 5.917536 44 H 11.017077 6.969709 4.771452 5.191000 7.127659 45 H 4.579729 6.834839 5.941255 7.096687 6.686514 46 H 4.594104 5.578125 4.441544 5.976161 3.856681 47 H 2.673828 8.949022 7.719997 9.129538 8.186898 48 H 2.673285 8.049718 6.655177 8.309881 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983808 4.816390 0.000000 39 H 3.172109 4.713902 2.411611 0.000000 40 H 4.945618 6.135918 6.050701 4.946158 0.000000 41 H 4.526598 6.290903 4.766485 2.496796 4.293170 42 H 6.431102 7.187111 4.525692 5.368893 4.686318 43 H 6.811412 5.584021 6.681894 8.357006 9.336772 44 H 7.267930 8.342360 3.680393 4.659985 7.120911 45 H 7.986512 6.708122 7.486749 9.330535 11.168752 46 H 5.554968 4.968866 4.350241 6.025470 9.475622 47 H 9.725689 8.515217 8.840262 10.770716 13.271323 48 H 7.866938 7.239259 6.419534 8.091024 11.901749 41 42 43 44 45 41 H 0.000000 42 H 6.245821 0.000000 43 H 10.485725 7.604730 0.000000 44 H 5.789347 4.165970 9.320090 0.000000 45 H 11.665528 9.218151 2.251071 10.132459 0.000000 46 H 8.494181 7.927825 4.779866 7.380607 4.288990 47 H 13.217110 11.093254 4.694039 11.288105 2.451717 48 H 10.537381 10.067921 6.327533 8.914912 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745635 0.0626619 0.0595667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7705194731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1451 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000620 -0.000003330 -0.000002593 2 9 0.000000419 -0.000002542 -0.000000524 3 9 -0.000000137 0.000001705 0.000000594 4 8 -0.000000476 0.000001605 0.000000760 5 7 0.000000278 -0.000001243 0.000003798 6 7 0.000000414 0.000000143 -0.000001735 7 7 -0.000000073 0.000000210 0.000003855 8 7 0.000000225 -0.000001134 0.000006242 9 7 -0.000000459 0.000002606 -0.000000826 10 6 -0.000000012 0.000000405 0.000000159 11 6 0.000000025 -0.000000383 -0.000001593 12 6 0.000000328 -0.000001208 0.000001623 13 6 -0.000000173 0.000000585 -0.000000061 14 6 -0.000000046 0.000001046 -0.000003365 15 6 0.000000309 -0.000001750 -0.000001689 16 6 -0.000000241 -0.000000911 0.000000148 17 6 -0.000000423 0.000002249 0.000000779 18 6 -0.000000188 -0.000001498 -0.000002240 19 6 0.000000623 -0.000000423 0.000000395 20 6 -0.000000574 0.000002673 0.000000888 21 6 0.000000027 -0.000002053 0.000004543 22 6 0.000000844 -0.000003423 -0.000002159 23 6 -0.000000579 0.000001358 -0.000000084 24 6 0.000000317 -0.000000518 -0.000001695 25 6 -0.000000450 0.000000594 0.000006403 26 6 0.000000458 -0.000001707 -0.000002016 27 6 -0.000000295 0.000001338 -0.000001268 28 6 0.000000144 -0.000000917 -0.000001434 29 6 -0.000000530 0.000001989 -0.000000897 30 6 -0.000000180 0.000001145 -0.000001481 31 6 -0.000000207 0.000001766 -0.000001075 32 1 0.000000376 -0.000001384 -0.000002273 33 1 0.000000338 -0.000001663 0.000001661 34 1 0.000000539 -0.000002781 0.000001083 35 1 -0.000000371 0.000002350 -0.000002741 36 1 -0.000000222 0.000001829 -0.000003083 37 1 -0.000000107 0.000000842 -0.000004531 38 1 -0.000000398 0.000001765 0.000002192 39 1 -0.000000582 0.000003374 0.000001037 40 1 0.000000207 -0.000001554 -0.000000324 41 1 -0.000000877 0.000004076 0.000001078 42 1 0.000000541 -0.000003277 0.000004152 43 1 0.000000916 -0.000004316 -0.000002650 44 1 -0.000000363 0.000001414 0.000006995 45 1 0.000000611 -0.000002915 -0.000002676 46 1 -0.000000342 0.000001936 -0.000000740 47 1 0.000000394 -0.000001512 -0.000002208 48 1 -0.000000646 0.000003438 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000001929 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 0.000000094 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= 9.05D-11 DEPred=-2.92D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.16891028D-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)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.692341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737037 2.564745 2 9 0 -3.544782 -1.107368 1.738453 3 9 0 -7.011332 -1.099645 -1.401441 4 8 0 -0.866040 0.263502 -1.274678 5 7 0 -2.120278 2.042333 0.700342 6 7 0 1.542529 -1.025591 0.240073 7 7 0 -1.828669 2.733635 -0.426313 8 7 0 -3.467625 3.764070 0.718052 9 7 0 8.636045 0.981109 -1.648138 10 6 0 -1.556168 -0.220549 -0.145392 11 6 0 -0.890700 -1.571296 0.260473 12 6 0 -1.423971 0.804111 1.004499 13 6 0 -3.034902 -0.459607 -0.480262 14 6 0 -0.808295 -2.532547 -0.929241 15 6 0 0.475835 -1.395597 0.874115 16 6 0 -3.959173 -0.888797 0.467911 17 6 0 -3.520960 -0.258236 -1.770973 18 6 0 2.648816 -0.981790 1.064801 19 6 0 -5.295034 -1.111732 0.193872 20 6 0 -4.854961 -0.468481 -2.098810 21 6 0 -3.099403 2.671298 1.364270 22 6 0 2.405625 -1.334641 2.360999 23 6 0 -5.718567 -0.891593 -1.105091 24 6 0 3.945444 -0.568349 0.497397 25 6 0 -2.664459 3.753308 -0.371647 26 6 0 5.125028 -0.624078 1.248520 27 6 0 4.006337 -0.107663 -0.821913 28 6 0 6.332209 -0.226215 0.702658 29 6 0 5.208924 0.291831 -1.378940 30 6 0 6.379057 0.234966 -0.616908 31 6 0 7.627770 0.647603 -1.187564 32 1 0 -1.534382 -2.011837 1.025340 33 1 0 -0.367370 1.031253 1.152880 34 1 0 -1.840882 0.414383 1.931305 35 1 0 -0.152128 -2.126599 -1.698670 36 1 0 -1.796694 -2.698730 -1.361661 37 1 0 -0.410313 -3.496099 -0.604024 38 1 0 -1.061907 1.216711 -1.353993 39 1 0 -2.822815 0.065058 -2.532458 40 1 0 -5.975418 -1.444185 0.967222 41 1 0 -5.224013 -0.310139 -3.104711 42 1 0 -3.501662 2.306740 2.298580 43 1 0 3.091896 -1.375236 3.193045 44 1 0 -2.689607 4.510789 -1.142065 45 1 0 5.107744 -0.987319 2.269374 46 1 0 3.094600 -0.066047 -1.404037 47 1 0 7.240188 -0.273826 1.292376 48 1 0 5.246051 0.648948 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621141 4.258392 6.295939 0.000000 5 N 5.098842 3.609363 6.181579 2.939057 0.000000 6 N 2.557018 5.304013 8.710257 3.123689 4.800016 7 N 5.965142 4.731232 6.519578 2.783511 1.353620 8 N 7.173625 4.977759 6.380113 4.795122 2.186329 9 N 9.344851 12.814183 15.787045 9.536459 11.060743 10 C 3.868209 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359760 2.392442 3.842351 12 C 3.690256 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913772 14 C 3.907569 4.078736 6.383874 2.817898 5.030543 15 C 1.746420 4.122562 7.830926 3.028291 4.311538 16 C 5.224235 1.354168 3.585332 3.732543 3.468008 17 C 6.263105 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231391 9.970692 4.402059 5.658835 19 C 6.523388 2.334337 2.343256 4.864555 4.503744 20 C 7.400925 4.104795 2.352578 4.138416 4.649509 21 C 5.974323 3.823179 6.096914 4.213008 1.339807 22 C 1.715954 5.987200 10.143483 5.145483 5.886046 23 C 7.484982 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611455 11.132780 5.194477 6.606802 25 C 7.101048 5.371561 6.595979 4.028464 2.091107 26 C 4.702330 8.697080 12.431399 6.561038 7.739814 27 C 4.972724 8.035813 11.077406 4.907425 6.668970 28 C 6.075434 9.970168 13.536624 7.480940 8.751620 29 C 6.288948 9.396981 12.299242 6.075924 7.816961 30 C 6.760021 10.287476 13.479584 7.274950 8.788653 31 C 8.189623 11.681927 14.744556 8.502937 10.026660 32 H 2.768345 2.316959 6.059566 3.303624 4.109159 33 H 3.302321 3.874602 7.430176 2.594446 2.073587 34 H 3.426744 2.292639 6.335064 3.354312 2.059988 35 H 4.375194 4.935863 6.942020 2.530222 5.197006 36 H 4.777785 3.898584 5.454457 3.106204 5.180178 37 H 3.805489 4.584553 7.067695 3.846045 5.941345 38 H 5.231078 4.596654 6.384623 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334601 3.854111 40 H 6.918759 2.572204 2.608139 5.835071 5.204722 41 H 8.358691 5.187642 2.592095 4.761304 5.444788 42 H 5.873644 3.460020 6.132814 4.887689 2.128966 43 H 2.451548 6.799491 11.102272 6.189609 6.712682 44 H 8.037831 6.371216 7.086716 4.624114 3.132391 45 H 4.431610 8.669631 12.663313 7.057687 7.992806 46 H 4.903115 7.418961 10.158651 3.976431 6.005716 47 H 6.773649 10.826327 14.527369 8.519943 9.660923 48 H 7.111388 9.874381 12.421808 6.227051 8.113344 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947730 2.248898 0.000000 9 N 7.609872 10.680564 12.642885 0.000000 10 C 3.224685 2.979996 4.502932 10.372243 0.000000 11 C 2.493754 4.459136 5.942731 10.045717 1.559517 12 C 3.568231 2.435994 3.608314 10.405370 1.545851 13 C 4.668200 3.413899 4.411650 11.817386 1.534907 14 C 3.027307 5.387650 7.030860 10.102383 2.553246 15 C 1.294894 4.904326 6.495952 8.865637 2.559134 16 C 5.508116 4.296591 4.685442 12.907894 2.568487 17 C 5.502004 3.690969 4.730438 12.220631 2.550360 18 C 1.380567 6.006303 7.749469 6.860023 4.441390 19 C 6.838261 5.214131 5.233320 14.207320 3.858552 20 C 6.834371 4.712668 5.270096 13.576143 3.841790 21 C 6.039730 2.196551 1.321868 12.233236 3.608800 22 C 2.310579 6.499940 7.949289 7.762345 4.818610 23 C 7.385860 5.360440 5.483228 14.486435 4.323989 24 C 2.459530 6.715409 8.589071 5.385711 5.549944 25 C 6.396156 1.319570 1.353749 11.705379 4.131711 26 C 3.743325 7.901469 9.662863 4.826437 6.836974 27 C 2.835623 6.502060 8.556981 4.827242 5.604631 28 C 4.877912 8.754155 10.581085 3.505928 7.933834 29 C 4.218916 7.509835 9.577908 3.506099 6.895697 30 C 5.071038 8.581751 10.544849 2.591169 7.962262 31 C 6.470540 9.713665 11.681247 1.157571 9.283563 32 H 3.325162 4.971258 6.098602 10.933563 2.140047 33 H 2.951531 2.743602 4.155592 9.429194 2.160037 34 H 4.047376 3.307180 3.916463 11.086008 2.190177 35 H 2.800501 5.296372 7.178652 9.321609 2.831435 36 H 4.063909 5.512395 6.991781 11.066406 2.771019 37 H 3.260292 6.391628 7.987809 10.147520 3.500365 38 H 3.788410 1.936382 4.070613 9.705272 1.941835 39 H 5.285136 3.541959 4.966315 11.529381 2.717360 40 H 7.564621 6.049102 5.785934 15.040512 4.718576 41 H 7.581922 5.288358 5.856415 13.996076 4.713669 42 H 6.386371 3.225862 2.150125 12.831906 4.018102 43 H 3.353033 7.361693 8.692834 7.728325 5.838061 44 H 7.104420 2.100426 2.150102 11.873717 4.966246 45 H 4.102473 8.320219 9.925686 5.627656 7.129288 46 H 2.456165 5.747412 7.888970 5.644797 4.820549 47 H 5.842587 9.707878 11.458260 3.488538 8.913243 48 H 4.847532 7.635400 9.765466 3.488565 7.219187 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075133 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818635 4.482314 17 C 3.573397 3.637195 1.393821 3.638619 4.925895 18 C 3.677313 4.447546 5.913082 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838483 5.817751 20 C 4.743183 4.798095 2.435651 4.690817 6.173752 21 C 4.908803 2.534343 3.634422 6.131017 5.437115 22 C 3.915862 4.591313 6.199821 4.752888 2.436930 23 C 5.063108 5.076351 2.789100 5.180195 6.522414 24 C 4.944726 5.565196 7.049317 5.337734 3.586703 25 C 5.647761 3.482865 4.230565 6.577859 6.158294 26 C 6.169477 6.707358 8.342673 6.602213 4.727623 27 C 5.224438 5.801324 7.058303 5.391870 4.123073 28 C 7.360379 7.830134 9.444392 7.679132 5.974443 29 C 6.585159 7.066718 8.326641 6.662301 5.506886 30 C 7.541999 7.990002 9.440537 7.708094 6.303167 31 C 8.921024 9.314701 10.743313 9.019273 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584242 34 H 2.763593 1.088427 2.829346 4.234780 3.124237 35 H 2.166123 4.184945 3.545950 1.089664 2.747348 36 H 2.173305 4.243529 2.706233 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421531 2.732427 3.781754 3.762083 39 H 3.769773 3.874665 2.128794 3.657341 4.961788 40 H 5.135174 5.076603 3.422168 5.610727 6.452107 41 H 5.629617 5.706792 3.420859 5.400956 7.035449 42 H 5.100017 2.872167 3.948735 6.410285 5.617552 43 H 4.949695 5.471045 7.202028 5.791727 3.495944 44 H 6.495763 4.466434 5.026136 7.293367 6.997886 45 H 6.352798 6.890023 8.610555 6.900608 4.854691 46 H 4.573727 5.193813 6.211203 4.641297 3.716935 47 H 8.298168 8.735701 10.428530 8.649595 6.869483 48 H 7.048106 7.490977 8.572899 6.996059 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635544 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770536 4.311569 6.817386 4.527907 4.993308 22 C 6.655315 7.304536 1.365202 8.002891 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911164 7.809536 1.474491 9.261415 9.175914 25 C 4.891859 4.334074 7.260539 5.559528 5.060129 26 C 9.121520 9.165385 2.508652 10.484645 10.527536 27 C 8.106983 7.588385 2.483274 9.410392 8.960093 28 C 10.315361 10.158977 3.777489 11.672008 11.535151 29 C 9.426491 8.755977 3.761400 10.713396 10.118205 30 C 10.455557 9.979251 4.268880 11.779446 11.353151 31 C 11.805015 11.200674 5.702460 13.114972 12.565612 32 H 2.729754 3.852398 4.308329 3.955253 4.813368 33 H 4.129991 4.489636 3.627323 5.458383 5.741182 34 H 2.885647 4.120915 4.780953 4.156786 5.109399 35 H 4.551902 3.852925 4.097883 5.573252 5.002610 36 H 3.361474 3.016063 5.347725 4.144469 3.856215 37 H 4.532270 4.639143 4.297092 5.493845 5.581734 38 H 4.018289 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637172 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711082 4.810482 7.082727 4.396809 5.373111 43 H 7.574995 8.343801 2.209195 8.910951 9.590541 44 H 5.775755 4.881626 7.971038 6.339221 5.513370 45 H 9.244672 9.555652 2.738130 10.608533 10.890625 46 H 7.344168 6.628515 2.670668 8.604227 7.990005 47 H 11.246494 11.188685 4.651205 12.611130 12.563068 48 H 9.763958 8.836354 4.628265 10.997769 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880869 0.000000 23 C 5.064776 8.843787 0.000000 24 C 7.802349 2.535992 9.801304 0.000000 25 C 2.091251 7.685072 5.607194 7.944984 0.000000 26 C 8.860822 3.022856 11.099306 1.399540 9.080890 27 C 7.936849 3.768114 9.760558 1.398756 7.720710 28 C 9.888813 4.404175 12.203765 2.419884 9.895997 29 C 9.067269 4.948842 10.994796 2.420110 8.659481 30 C 9.985088 5.207663 12.159768 2.794542 9.706908 31 C 11.210684 6.617582 13.435053 4.228139 10.781517 32 H 4.949335 4.215001 4.827119 5.691298 6.038670 33 H 3.193500 3.840118 6.118094 4.646369 3.874324 34 H 2.645576 4.612650 5.095264 6.041806 4.138875 35 H 6.409980 4.863148 5.732610 4.903157 6.530398 36 H 6.161571 5.777407 4.325813 6.400529 6.584979 37 H 7.010148 4.625232 5.933977 5.362599 7.595332 38 H 3.695425 5.686329 5.117751 5.629178 3.157135 39 H 4.696113 7.296688 3.367186 7.442482 4.277542 40 H 5.036498 8.496852 2.160049 9.970522 6.306263 41 H 5.777086 9.441131 2.140363 9.854988 5.525627 42 H 1.080579 6.939712 5.170008 8.183507 3.150172 43 H 7.619123 1.079313 9.814893 2.940430 8.493798 44 H 3.135821 8.508931 6.193682 8.515244 1.080719 45 H 9.031165 2.725889 11.340422 2.160180 9.479223 46 H 7.315890 4.032308 8.856794 2.142823 6.987135 47 H 10.751096 5.063623 13.193136 3.402070 10.820759 48 H 9.376473 5.889392 11.147961 3.402579 8.736928 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143110 8.073155 7.520613 8.388541 33 H 5.737221 4.932165 6.831419 6.168623 7.020007 34 H 7.075910 6.484035 8.289714 7.789256 8.607728 35 H 6.228313 4.705066 7.171086 5.889984 7.028768 36 H 7.682934 6.378098 8.743787 7.617246 8.718035 37 H 6.505415 5.570976 7.606653 6.820904 7.747036 38 H 6.959867 5.265376 7.809277 6.338718 7.541556 39 H 8.828302 7.042238 9.714179 8.117318 9.400672 40 H 11.134254 10.228525 12.370575 11.558881 12.568296 41 H 11.231733 9.510601 12.167554 10.591828 11.879290 42 H 9.171265 8.481561 10.279487 9.667384 10.508136 43 H 2.911879 4.308461 4.245222 5.306973 5.283363 44 H 9.651440 8.140533 10.355452 8.957819 10.039877 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339492 3.261683 0.000000 34 H 9.971816 2.607922 1.776995 0.000000 35 H 8.275521 3.056800 4.260246 4.741856 0.000000 36 H 10.002439 2.497680 4.720028 4.531783 1.773557 37 H 9.062096 2.474145 4.856487 4.875068 1.772128 38 H 8.709884 4.038313 2.607909 3.470405 3.481985 39 H 10.552859 4.316419 4.532599 4.583820 3.554030 40 H 13.930736 4.477544 6.132900 4.634449 6.440758 41 H 13.029239 5.793658 6.596468 6.109989 5.567809 42 H 11.780076 4.913394 3.572574 2.544425 6.844843 43 H 6.622369 5.148461 4.681877 5.396945 5.917526 44 H 11.017012 6.969708 4.771450 5.191000 7.127659 45 H 4.579729 6.834844 5.941217 7.096651 6.686523 46 H 4.594104 5.578122 4.441523 5.976144 3.856673 47 H 2.673828 8.949027 7.719950 9.129496 8.186909 48 H 2.673286 8.049717 6.655144 8.309853 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816389 0.000000 39 H 3.172099 4.713901 2.411613 0.000000 40 H 4.945636 6.135923 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766488 2.496798 4.293170 42 H 6.431098 7.187106 4.525689 5.368883 4.686302 43 H 6.811409 5.584018 6.681902 8.357011 9.336767 44 H 7.267922 8.342357 3.680390 4.659985 7.120910 45 H 7.986527 6.708155 7.486730 9.330533 11.168742 46 H 5.554959 4.968872 4.350232 6.025472 9.475619 47 H 9.725705 8.515254 8.840236 10.770712 13.271312 48 H 7.866936 7.239277 6.419515 8.091023 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245807 0.000000 43 H 10.485728 7.604736 0.000000 44 H 5.789346 4.165970 9.320099 0.000000 45 H 11.665529 9.218110 2.251065 10.132413 0.000000 46 H 8.494186 7.927809 4.779868 7.380590 4.288990 47 H 13.217111 11.093201 4.694036 11.288042 2.451717 48 H 10.537384 10.067890 6.327535 8.914870 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745634 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7714897144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2444. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2444. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3386 2964. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000753 -0.000003505 -0.000002511 2 9 0.000000506 -0.000002556 -0.000000368 3 9 -0.000000318 0.000001661 0.000000480 4 8 -0.000000396 0.000001651 0.000000728 5 7 -0.000000002 -0.000001039 0.000003604 6 7 0.000000303 -0.000000408 -0.000001796 7 7 -0.000000140 0.000000557 0.000004289 8 7 0.000000081 -0.000001177 0.000006294 9 7 -0.000000544 0.000002446 -0.000000812 10 6 0.000000009 0.000000096 0.000000241 11 6 0.000000083 -0.000000399 -0.000001838 12 6 0.000000286 -0.000001493 0.000001590 13 6 -0.000000063 0.000000569 0.000000278 14 6 -0.000000160 0.000001220 -0.000003158 15 6 0.000000071 -0.000001191 -0.000001786 16 6 0.000000072 -0.000000797 -0.000000150 17 6 -0.000000455 0.000002309 0.000000732 18 6 0.000000378 -0.000001380 -0.000001915 19 6 0.000000091 -0.000000481 -0.000000012 20 6 -0.000000574 0.000002688 0.000000793 21 6 0.000000296 -0.000002000 0.000004631 22 6 0.000000661 -0.000003155 -0.000002374 23 6 -0.000000235 0.000001308 0.000000445 24 6 0.000000147 -0.000000586 -0.000001730 25 6 -0.000000219 0.000000396 0.000005970 26 6 0.000000267 -0.000001587 -0.000002143 27 6 -0.000000228 0.000001205 -0.000000984 28 6 0.000000211 -0.000000858 -0.000001798 29 6 -0.000000466 0.000002059 -0.000000913 30 6 -0.000000285 0.000000979 -0.000001207 31 6 -0.000000053 0.000001970 -0.000001141 32 1 0.000000359 -0.000001494 -0.000002251 33 1 0.000000283 -0.000001607 0.000001658 34 1 0.000000513 -0.000002757 0.000001173 35 1 -0.000000385 0.000002309 -0.000002767 36 1 -0.000000263 0.000001783 -0.000003117 37 1 -0.000000040 0.000000786 -0.000004584 38 1 -0.000000390 0.000001825 0.000002088 39 1 -0.000000671 0.000003386 0.000000966 40 1 0.000000312 -0.000001564 -0.000000296 41 1 -0.000000816 0.000004082 0.000001087 42 1 0.000000554 -0.000003300 0.000004182 43 1 0.000000884 -0.000004309 -0.000002610 44 1 -0.000000441 0.000001457 0.000007045 45 1 0.000000651 -0.000003010 -0.000002615 46 1 -0.000000375 0.000002047 -0.000000791 47 1 0.000000387 -0.000001607 -0.000002215 48 1 -0.000000641 0.000003474 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000001922 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 0.000000049 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -6.32D-11 DEPred=-2.69D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-5.59063890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54010 0.45990 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 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R13 2.49797 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0.00000 2.04561 R32 2.57986 -0.00000 -0.00000 0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 -0.00000 0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 -0.00000 0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 0.00000 2.61324 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 0.00000 2.03961 R40 2.64475 -0.00000 -0.00000 0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 -0.00000 0.00000 -0.00000 2.64327 R42 2.04226 0.00000 -0.00000 0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 0.00000 2.04568 R47 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 -0.00000 0.00000 0.00000 2.64098 R50 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D78 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D79 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D80 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D81 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D82 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D83 3.13267 -0.00000 -0.00000 -0.00000 -0.00000 3.13267 D84 -0.00758 -0.00000 -0.00000 0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D86 -3.13401 -0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13863 0.00000 0.00000 -0.00000 0.00000 3.13863 D88 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D89 -3.03539 0.00000 0.00001 0.00000 0.00001 -3.03538 D90 0.10680 0.00000 0.00001 0.00000 0.00001 0.10681 D91 0.11100 0.00000 0.00001 0.00000 0.00001 0.11102 D92 -3.02999 0.00000 0.00001 0.00000 0.00001 -3.02998 D93 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D96 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-3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.163184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737015 2.564752 2 9 0 -3.544786 -1.107374 1.738450 3 9 0 -7.011325 -1.099661 -1.401456 4 8 0 -0.866039 0.263511 -1.274671 5 7 0 -2.120289 2.042335 0.700348 6 7 0 1.542531 -1.025587 0.240075 7 7 0 -1.828680 2.733639 -0.426306 8 7 0 -3.467638 3.764071 0.718059 9 7 0 8.636053 0.981081 -1.648150 10 6 0 -1.556170 -0.220544 -0.145388 11 6 0 -0.890698 -1.571290 0.260477 12 6 0 -1.423978 0.804115 1.004504 13 6 0 -3.034902 -0.459607 -0.480263 14 6 0 -0.808291 -2.532540 -0.929237 15 6 0 0.475836 -1.395587 0.874119 16 6 0 -3.959174 -0.888802 0.467906 17 6 0 -3.520956 -0.258236 -1.770975 18 6 0 2.648818 -0.981781 1.064802 19 6 0 -5.295033 -1.111743 0.193863 20 6 0 -4.854956 -0.468486 -2.098817 21 6 0 -3.099415 2.671298 1.364276 22 6 0 2.405626 -1.334622 2.361003 23 6 0 -5.718563 -0.891603 -1.105101 24 6 0 3.945446 -0.568347 0.497396 25 6 0 -2.664471 3.753311 -0.371640 26 6 0 5.125033 -0.624088 1.248515 27 6 0 4.006339 -0.107657 -0.821913 28 6 0 6.332215 -0.226232 0.702651 29 6 0 5.208927 0.291830 -1.378942 30 6 0 6.379062 0.234953 -0.616914 31 6 0 7.627777 0.647582 -1.187573 32 1 0 -1.534379 -2.011832 1.025344 33 1 0 -0.367379 1.031259 1.152889 34 1 0 -1.840891 0.414385 1.931309 35 1 0 -0.152127 -2.126590 -1.698666 36 1 0 -1.796690 -2.698728 -1.361656 37 1 0 -0.410305 -3.496091 -0.604020 38 1 0 -1.061911 1.216718 -1.353986 39 1 0 -2.822810 0.065063 -2.532457 40 1 0 -5.975418 -1.444200 0.967210 41 1 0 -5.224005 -0.310143 -3.104718 42 1 0 -3.501673 2.306739 2.298586 43 1 0 3.091896 -1.375210 3.193050 44 1 0 -2.689620 4.510792 -1.142057 45 1 0 5.107749 -0.987333 2.269367 46 1 0 3.094600 -0.066032 -1.404033 47 1 0 7.240196 -0.273853 1.292365 48 1 0 5.246054 0.648951 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418653 0.000000 3 F 8.739300 4.677175 0.000000 4 O 4.621135 4.258392 6.295939 0.000000 5 N 5.098834 3.609365 6.181582 2.939057 0.000000 6 N 2.557018 5.304018 8.710256 3.123689 4.800025 7 N 5.965134 4.731233 6.519579 2.783511 1.353620 8 N 7.173616 4.977762 6.380121 4.795123 2.186329 9 N 9.344851 12.814193 15.787045 9.536464 11.060768 10 C 3.868205 2.879220 5.666505 1.409208 2.480751 11 C 2.833562 3.073077 6.359759 2.392442 3.842352 12 C 3.690249 2.947930 6.374281 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913773 14 C 3.907573 4.078732 6.383868 2.817900 5.030544 15 C 1.746421 4.122565 7.830926 3.028289 4.311539 16 C 5.224236 1.354168 3.585332 3.732543 3.468010 17 C 6.263104 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231397 9.970692 4.402057 5.658841 19 C 6.523390 2.334337 2.343256 4.864555 4.503746 20 C 7.400925 4.104795 2.352578 4.138416 4.649511 21 C 5.974315 3.823183 6.096921 4.213009 1.339807 22 C 1.715954 5.987205 10.143485 5.145478 5.886045 23 C 7.484983 3.585755 1.342516 4.990994 4.981487 24 C 3.981276 7.611462 11.132780 5.194478 6.606815 25 C 7.101039 5.371563 6.595984 4.028465 2.091107 26 C 4.702330 8.697089 12.431400 6.561040 7.739831 27 C 4.972724 8.035819 11.077404 4.907426 6.668981 28 C 6.075434 9.970178 13.536625 7.480943 8.751641 29 C 6.288948 9.396988 12.299240 6.075927 7.816976 30 C 6.760021 10.287485 13.479584 7.274954 8.788673 31 C 8.189623 11.681937 14.744556 8.502941 10.026683 32 H 2.768345 2.316959 6.059567 3.303624 4.109158 33 H 3.302310 3.874603 7.430177 2.594446 2.073587 34 H 3.426739 2.292641 6.335065 3.354312 2.059988 35 H 4.375198 4.935859 6.942012 2.530223 5.197006 36 H 4.777788 3.898577 5.454450 3.106209 5.180179 37 H 3.805496 4.584551 7.067691 3.846046 5.941345 38 H 5.231071 4.596655 6.384622 0.976351 2.453996 39 H 6.480283 4.487371 4.492150 2.334600 3.854111 40 H 6.918762 2.572204 2.608139 5.835071 5.204725 41 H 8.358691 5.187642 2.592095 4.761304 5.444789 42 H 5.873636 3.460026 6.132824 4.887690 2.128966 43 H 2.451548 6.799496 11.102274 6.189603 6.712678 44 H 8.037822 6.371218 7.086721 4.624115 3.132391 45 H 4.431610 8.669640 12.663314 7.057688 7.992825 46 H 4.903115 7.418965 10.158648 3.976430 6.005722 47 H 6.773649 10.826338 14.527371 8.519947 9.660947 48 H 7.111388 9.874387 12.421806 6.227054 8.113358 6 7 8 9 10 6 N 0.000000 7 N 5.093222 0.000000 8 N 6.947739 2.248898 0.000000 9 N 7.609872 10.680590 12.642915 0.000000 10 C 3.224689 2.979996 4.502933 10.372251 0.000000 11 C 2.493754 4.459136 5.942733 10.045717 1.559517 12 C 3.568240 2.435994 3.608314 10.405389 1.545851 13 C 4.668202 3.413898 4.411653 11.817390 1.534907 14 C 3.027303 5.387651 7.030862 10.102376 2.553246 15 C 1.294894 4.904326 6.495953 8.865637 2.559134 16 C 5.508118 4.296592 4.685447 12.907900 2.568487 17 C 5.502004 3.690968 4.730442 12.220632 2.550360 18 C 1.380567 6.006309 7.749475 6.860023 4.441392 19 C 6.838262 5.214132 5.233327 14.207324 3.858552 20 C 6.834370 4.712668 5.270102 13.576143 3.841790 21 C 6.039739 2.196551 1.321868 12.233263 3.608801 22 C 2.310579 6.499938 7.949287 7.762345 4.818609 23 C 7.385860 5.360441 5.483236 14.486436 4.323989 24 C 2.459530 6.715421 8.589083 5.385711 5.549947 25 C 6.396164 1.319570 1.353749 11.705408 4.131712 26 C 3.743324 7.901486 9.662883 4.826437 6.836979 27 C 2.835624 6.502070 8.556992 4.827242 5.604635 28 C 4.877912 8.754176 10.581109 3.505928 7.933840 29 C 4.218917 7.509851 9.577925 3.506099 6.895702 30 C 5.071038 8.581771 10.544872 2.591169 7.962268 31 C 6.470541 9.713689 11.681274 1.157571 9.283570 32 H 3.325162 4.971257 6.098603 10.933562 2.140047 33 H 2.951542 2.743603 4.155591 9.429216 2.160037 34 H 4.047386 3.307180 3.916462 11.086028 2.190177 35 H 2.800498 5.296373 7.178653 9.321602 2.831434 36 H 4.063907 5.512396 6.991784 11.066399 2.771020 37 H 3.260285 6.391628 7.987811 10.147505 3.500365 38 H 3.788413 1.936382 4.070614 9.705285 1.941835 39 H 5.285135 3.541958 4.966318 11.529381 2.717360 40 H 7.564622 6.049104 5.785941 15.040517 4.718576 41 H 7.581919 5.288358 5.856421 13.996072 4.713669 42 H 6.386381 3.225862 2.150125 12.831932 4.018103 43 H 3.353033 7.361688 8.692828 7.728324 5.838059 44 H 7.104427 2.100426 2.150102 11.873747 4.966247 45 H 4.102472 8.320237 9.925707 5.627656 7.129293 46 H 2.456167 5.747416 7.888974 5.644797 4.820551 47 H 5.842586 9.707902 11.458288 3.488539 8.913250 48 H 4.847533 7.635414 9.765482 3.488565 7.219192 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075131 0.000000 15 C 1.508258 2.909465 3.877588 2.488722 0.000000 16 C 3.150295 3.095339 1.391945 3.818631 4.482316 17 C 3.573397 3.637195 1.393821 3.638617 4.925895 18 C 3.677313 4.447553 5.913084 4.281664 2.220235 19 C 4.428745 4.394623 2.447022 4.838478 5.817752 20 C 4.743183 4.798096 2.435651 4.690814 6.173751 21 C 4.908804 2.534343 3.634426 6.131018 5.437116 22 C 3.915862 4.591313 6.199821 4.752889 2.436931 23 C 5.063107 5.076352 2.789100 5.180190 6.522414 24 C 4.944726 5.565208 7.049319 5.337729 3.586703 25 C 5.647762 3.482865 4.230566 6.577860 6.158295 26 C 6.169476 6.707373 8.342677 6.602206 4.727622 27 C 5.224439 5.801334 7.058305 5.391868 4.123074 28 C 7.360379 7.830151 9.444397 7.679124 5.974443 29 C 6.585160 7.066731 8.326643 6.662298 5.506887 30 C 7.541999 7.990018 9.440540 7.708087 6.303167 31 C 8.921023 9.314719 10.743318 9.019266 7.718508 32 H 1.092440 2.818187 2.632076 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150942 2.584242 34 H 2.763594 1.088427 2.829346 4.234779 3.124240 35 H 2.166123 4.184946 3.545946 1.089664 2.747349 36 H 2.173305 4.243529 2.706231 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717031 38 H 3.226266 2.421531 2.732426 3.781756 3.762081 39 H 3.769773 3.874664 2.128794 3.657341 4.961787 40 H 5.135173 5.076604 3.422168 5.610722 6.452109 41 H 5.629616 5.706792 3.420859 5.400953 7.035447 42 H 5.100018 2.872167 3.948739 6.410287 5.617554 43 H 4.949696 5.471043 7.202028 5.791729 3.495944 44 H 6.495764 4.466434 5.026138 7.293369 6.997886 45 H 6.352796 6.890039 8.610559 6.900599 4.854689 46 H 4.573729 5.193819 6.211203 4.641299 3.716936 47 H 8.298167 8.735720 10.428536 8.649586 6.869482 48 H 7.048107 7.490989 8.572902 6.996057 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635547 6.828709 0.000000 19 C 1.381782 2.781440 7.992508 0.000000 20 C 2.750847 1.389691 8.159570 2.421535 0.000000 21 C 3.770541 4.311573 6.817393 4.527914 4.993314 22 C 6.655317 7.304535 1.365201 8.002894 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911168 7.809535 1.474491 9.261418 9.175913 25 C 4.891861 4.334076 7.260544 5.559532 5.060132 26 C 9.121526 9.165386 2.508652 10.484649 10.527536 27 C 8.106986 7.588384 2.483274 9.410393 8.960091 28 C 10.315367 10.158978 3.777489 11.672013 11.535151 29 C 9.426495 8.755976 3.761400 10.713398 10.118203 30 C 10.455562 9.979251 4.268880 11.779450 11.353150 31 C 11.805021 11.200675 5.702460 13.114976 12.565611 32 H 2.729755 3.852400 4.308329 3.955254 4.813370 33 H 4.129991 4.489636 3.627331 5.458384 5.741182 34 H 2.885648 4.120915 4.780962 4.156787 5.109400 35 H 4.551897 3.852920 4.097882 5.573246 5.002603 36 H 3.361468 3.016063 5.347723 4.144462 3.856212 37 H 4.532268 4.639142 4.297087 5.493842 5.581732 38 H 4.018288 2.897633 4.945042 5.073154 4.216856 39 H 3.347142 1.082491 6.631355 3.863881 2.145305 40 H 2.150119 3.863748 8.637175 1.082366 3.407048 41 H 3.833835 2.163779 8.934055 3.395327 1.083100 42 H 3.711089 4.810487 7.082734 4.396818 5.373118 43 H 7.574997 8.343799 2.209195 8.910954 9.590540 44 H 5.775757 4.881628 7.971042 6.339224 5.513373 45 H 9.244678 9.555653 2.738129 10.608537 10.890626 46 H 7.344170 6.628512 2.670668 8.604227 7.990002 47 H 11.246501 11.188686 4.651204 12.611135 12.563069 48 H 9.763961 8.836353 4.628265 10.997770 10.167140 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064783 8.843788 0.000000 24 C 7.802362 2.535992 9.801304 0.000000 25 C 2.091251 7.685069 5.607198 7.944996 0.000000 26 C 8.860841 3.022856 11.099308 1.399540 9.080908 27 C 7.936860 3.768113 9.760557 1.398756 7.720720 28 C 9.888835 4.404176 12.203767 2.419884 9.896020 29 C 9.067285 4.948841 10.994795 2.420110 8.659498 30 C 9.985109 5.207663 12.159769 2.794542 9.706930 31 C 11.210709 6.617582 13.435054 4.228140 10.781543 32 H 4.949335 4.215002 4.827121 5.691297 6.038670 33 H 3.193498 3.840116 6.118095 4.646383 3.874324 34 H 2.645575 4.612653 5.095265 6.041819 4.138875 35 H 6.409981 4.863150 5.732602 4.903153 6.530399 36 H 6.161573 5.777407 4.325807 6.400525 6.584981 37 H 7.010149 4.625233 5.933973 5.362590 7.595334 38 H 3.695426 5.686325 5.117751 5.629183 3.157136 39 H 4.696115 7.296685 3.367186 7.442480 4.277543 40 H 5.036505 8.496856 2.160049 9.970526 6.306267 41 H 5.777091 9.441130 2.140363 9.854985 5.525630 42 H 1.080579 6.939711 5.170017 8.183520 3.150172 43 H 7.619119 1.079313 9.814895 2.940430 8.493792 44 H 3.135821 8.508927 6.193685 8.515256 1.080719 45 H 9.031186 2.725890 11.340425 2.160180 9.479242 46 H 7.315895 4.032307 8.856792 2.142823 6.987139 47 H 10.751123 5.063624 13.193138 3.402070 10.820785 48 H 9.376487 5.889392 11.147960 3.402579 8.736943 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143110 8.073153 7.520613 8.388540 33 H 5.737239 4.932178 6.831439 6.168639 7.020027 34 H 7.075926 6.484046 8.289732 7.789269 8.607745 35 H 6.228307 4.705064 7.171079 5.889981 7.028762 36 H 7.682927 6.378097 8.743780 7.617243 8.718030 37 H 6.505402 5.570970 7.606638 6.820895 7.747023 38 H 6.959874 5.265380 7.809287 6.338726 7.541566 39 H 8.828300 7.042235 9.714178 8.117316 9.400671 40 H 11.134259 10.228528 12.370581 11.558883 12.568301 41 H 11.231731 9.510597 12.167552 10.591824 11.879287 42 H 9.171284 8.481572 10.279509 9.667400 10.508157 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651458 8.140543 10.355475 8.957835 10.039899 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339514 3.261681 0.000000 34 H 9.971835 2.607920 1.776995 0.000000 35 H 8.275515 3.056800 4.260249 4.741856 0.000000 36 H 10.002433 2.497680 4.720029 4.531781 1.773557 37 H 9.062082 2.474146 4.856488 4.875068 1.772128 38 H 8.709896 4.038313 2.607910 3.470406 3.481986 39 H 10.552858 4.316422 4.532599 4.583819 3.554026 40 H 13.930741 4.477545 6.132901 4.634451 6.440751 41 H 13.029235 5.793660 6.596469 6.109989 5.567801 42 H 11.780101 4.913394 3.572572 2.544424 6.844844 43 H 6.622369 5.148462 4.681873 5.396946 5.917528 44 H 11.017039 6.969709 4.771450 5.191000 7.127660 45 H 4.579730 6.834842 5.941234 7.096668 6.686515 46 H 4.594104 5.578123 4.441531 5.976151 3.856675 47 H 2.673828 8.949025 7.719972 9.129516 8.186901 48 H 2.673286 8.049717 6.655159 8.309866 6.110490 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983802 4.816390 0.000000 39 H 3.172103 4.713902 2.411612 0.000000 40 H 4.945627 6.135919 6.050702 4.946158 0.000000 41 H 4.526598 6.290903 4.766487 2.496798 4.293170 42 H 6.431099 7.187108 4.525690 5.368886 4.686311 43 H 6.811411 5.584021 6.681897 8.357007 9.336771 44 H 7.267925 8.342359 3.680391 4.659985 7.120913 45 H 7.986519 6.708140 7.486737 9.330532 11.168748 46 H 5.554962 4.968872 4.350233 6.025468 9.475619 47 H 9.725696 8.515237 8.840246 10.770712 13.271318 48 H 7.866935 7.239271 6.419522 8.091020 11.901746 41 42 43 44 45 41 H 0.000000 42 H 6.245814 0.000000 43 H 10.485726 7.604733 0.000000 44 H 5.789349 4.165970 9.320092 0.000000 45 H 11.665527 9.218130 2.251068 10.132432 0.000000 46 H 8.494181 7.927814 4.779867 7.380593 4.288990 47 H 13.217109 11.093227 4.694037 11.288069 2.451717 48 H 10.537379 10.067904 6.327534 8.914885 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626621 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7710446216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3454 3159. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2324 1809. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000741 -0.000003584 -0.000002552 2 9 0.000000486 -0.000002517 -0.000000537 3 9 -0.000000345 0.000001686 0.000000500 4 8 -0.000000392 0.000001682 0.000000699 5 7 0.000000118 -0.000001147 0.000003500 6 7 0.000000153 -0.000000261 -0.000001675 7 7 -0.000000187 0.000000487 0.000004389 8 7 0.000000080 -0.000001046 0.000006155 9 7 -0.000000448 0.000002558 -0.000000834 10 6 0.000000009 0.000000147 0.000000259 11 6 0.000000128 -0.000000383 -0.000001777 12 6 0.000000245 -0.000001399 0.000001590 13 6 -0.000000127 0.000000538 0.000000229 14 6 -0.000000148 0.000001192 -0.000003177 15 6 0.000000298 -0.000001203 -0.000001852 16 6 0.000000148 -0.000000844 0.000000105 17 6 -0.000000433 0.000002292 0.000000723 18 6 0.000000168 -0.000001433 -0.000002052 19 6 0.000000155 -0.000000449 0.000000071 20 6 -0.000000570 0.000002695 0.000000774 21 6 0.000000376 -0.000002024 0.000004597 22 6 0.000000707 -0.000003210 -0.000002291 23 6 -0.000000288 0.000001330 0.000000310 24 6 0.000000200 -0.000000595 -0.000001729 25 6 -0.000000284 0.000000395 0.000006063 26 6 0.000000378 -0.000001571 -0.000002113 27 6 -0.000000217 0.000001200 -0.000001083 28 6 0.000000194 -0.000000774 -0.000001883 29 6 -0.000000324 0.000002037 -0.000000858 30 6 -0.000000174 0.000001044 -0.000001271 31 6 -0.000000402 0.000001795 -0.000000999 32 1 0.000000326 -0.000001494 -0.000002245 33 1 0.000000267 -0.000001627 0.000001649 34 1 0.000000508 -0.000002769 0.000001171 35 1 -0.000000379 0.000002311 -0.000002761 36 1 -0.000000274 0.000001789 -0.000003123 37 1 -0.000000051 0.000000790 -0.000004579 38 1 -0.000000373 0.000001801 0.000002096 39 1 -0.000000668 0.000003354 0.000000967 40 1 0.000000282 -0.000001547 -0.000000281 41 1 -0.000000819 0.000004078 0.000001095 42 1 0.000000513 -0.000003326 0.000004263 43 1 0.000000904 -0.000004332 -0.000002597 44 1 -0.000000437 0.000001453 0.000007039 45 1 0.000000633 -0.000002983 -0.000002605 46 1 -0.000000377 0.000001985 -0.000000795 47 1 0.000000350 -0.000001552 -0.000002201 48 1 -0.000000652 0.000003435 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007039 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 5.91D-12 DEPred=-1.16D-11 R=-5.08D-01 Trust test=-5.08D-01 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.43302151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 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0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 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0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.024477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737067 2.564737 2 9 0 -3.544778 -1.107363 1.738458 3 9 0 -7.011341 -1.099624 -1.401421 4 8 0 -0.866041 0.263489 -1.274687 5 7 0 -2.120262 2.042329 0.700335 6 7 0 1.542525 -1.025596 0.240071 7 7 0 -1.828650 2.733629 -0.426322 8 7 0 -3.467601 3.764072 0.718043 9 7 0 8.636032 0.981150 -1.648122 10 6 0 -1.556167 -0.220557 -0.145397 11 6 0 -0.890703 -1.571306 0.260468 12 6 0 -1.423959 0.804105 1.004491 13 6 0 -3.034904 -0.459609 -0.480260 14 6 0 -0.808300 -2.532557 -0.929247 15 6 0 0.475832 -1.395612 0.874110 16 6 0 -3.959173 -0.888792 0.467917 17 6 0 -3.520965 -0.258237 -1.770969 18 6 0 2.648812 -0.981801 1.064798 19 6 0 -5.295036 -1.111719 0.193885 20 6 0 -4.854970 -0.468475 -2.098801 21 6 0 -3.099384 2.671299 1.364261 22 6 0 2.405624 -1.334667 2.360993 23 6 0 -5.718574 -0.891580 -1.105077 24 6 0 3.945439 -0.568351 0.497398 25 6 0 -2.664435 3.753306 -0.371656 26 6 0 5.125020 -0.624064 1.248527 27 6 0 4.006333 -0.107670 -0.821914 28 6 0 6.332199 -0.226189 0.702668 29 6 0 5.208917 0.291834 -1.378937 30 6 0 6.379048 0.234985 -0.616900 31 6 0 7.627759 0.647634 -1.187552 32 1 0 -1.534387 -2.011845 1.025335 33 1 0 -0.367357 1.031241 1.152869 34 1 0 -1.840869 0.414380 1.931300 35 1 0 -0.152128 -2.126613 -1.698672 36 1 0 -1.796699 -2.698733 -1.361671 37 1 0 -0.410327 -3.496112 -0.604028 38 1 0 -1.061902 1.216699 -1.354001 39 1 0 -2.822821 0.065052 -2.532457 40 1 0 -5.975419 -1.444166 0.967237 41 1 0 -5.224025 -0.310132 -3.104700 42 1 0 -3.501645 2.306744 2.298572 43 1 0 3.091895 -1.375269 3.193038 44 1 0 -2.689580 4.510785 -1.142075 45 1 0 5.107736 -0.987297 2.269383 46 1 0 3.094597 -0.066066 -1.404041 47 1 0 7.240177 -0.273787 1.292391 48 1 0 5.246046 0.648947 -2.401594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739296 4.677174 0.000000 4 O 4.621149 4.258393 6.295939 0.000000 5 N 5.098851 3.609364 6.181578 2.939056 0.000000 6 N 2.557018 5.304008 8.710258 3.123687 4.800001 7 N 5.965151 4.731235 6.519581 2.783511 1.353620 8 N 7.173635 4.977759 6.380107 4.795119 2.186329 9 N 9.344852 12.814170 15.787044 9.536451 11.060706 10 C 3.868214 2.879221 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359761 2.392442 3.842351 12 C 3.690265 2.947930 6.374279 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420319 2.913772 14 C 3.907564 4.078742 6.383882 2.817895 5.030543 15 C 1.746420 4.122559 7.830927 3.028295 4.311536 16 C 5.224234 1.354168 3.585332 3.732544 3.468008 17 C 6.263107 3.610770 3.609324 2.750839 3.655396 18 C 2.534896 6.231384 9.970691 4.402060 5.658822 19 C 6.523386 2.334337 2.343256 4.864555 4.503743 20 C 7.400925 4.104795 2.352578 4.138416 4.649508 21 C 5.974333 3.823177 6.096906 4.213006 1.339807 22 C 1.715954 5.987194 10.143482 5.145489 5.886045 23 C 7.484981 3.585756 1.342516 4.990994 4.981484 24 C 3.981276 7.611446 11.132779 5.194476 6.606781 25 C 7.101058 5.371563 6.595979 4.028462 2.091107 26 C 4.702330 8.697069 12.431397 6.561035 7.739785 27 C 4.972724 8.035805 11.077407 4.907422 6.668950 28 C 6.075434 9.970156 13.536622 7.480935 8.751587 29 C 6.288948 9.396972 12.299243 6.075919 7.816935 30 C 6.760021 10.287465 13.479583 7.274944 8.788621 31 C 8.189623 11.681915 14.744555 8.502930 10.026625 32 H 2.768344 2.316960 6.059563 3.303623 4.109160 33 H 3.302333 3.874603 7.430175 2.594447 2.073587 34 H 3.426750 2.292639 6.335062 3.354312 2.059989 35 H 4.375186 4.935870 6.942036 2.530222 5.197005 36 H 4.777782 3.898595 5.454468 3.106195 5.180177 37 H 3.805482 4.584556 7.067699 3.846044 5.941344 38 H 5.231085 4.596655 6.384624 0.976351 2.453994 39 H 6.480288 4.487371 4.492150 2.334598 3.854109 40 H 6.918756 2.572205 2.608138 5.835071 5.204722 41 H 8.358692 5.187642 2.592095 4.761303 5.444787 42 H 5.873654 3.460016 6.132802 4.887686 2.128966 43 H 2.451548 6.799485 11.102270 6.189616 6.712684 44 H 8.037841 6.371219 7.086718 4.624112 3.132391 45 H 4.431610 8.669619 12.663310 7.057684 7.992777 46 H 4.903115 7.418955 10.158653 3.976430 6.005704 47 H 6.773650 10.826314 14.527367 8.519937 9.660887 48 H 7.111389 9.874373 12.421810 6.227046 8.113320 6 7 8 9 10 6 N 0.000000 7 N 5.093199 0.000000 8 N 6.947715 2.248898 0.000000 9 N 7.609872 10.680522 12.642837 0.000000 10 C 3.224680 2.979996 4.502930 10.372232 0.000000 11 C 2.493755 4.459136 5.942730 10.045717 1.559517 12 C 3.568217 2.435993 3.608314 10.405342 1.545850 13 C 4.668197 3.413901 4.411648 11.817378 1.534908 14 C 3.027311 5.387649 7.030859 10.102393 2.553247 15 C 1.294894 4.904324 6.495950 8.865637 2.559135 16 C 5.508113 4.296594 4.685440 12.907885 2.568488 17 C 5.502005 3.690971 4.730434 12.220629 2.550360 18 C 1.380567 6.006291 7.749456 6.860023 4.441386 19 C 6.838259 5.214133 5.233316 14.207313 3.858552 20 C 6.834372 4.712671 5.270091 13.576143 3.841790 21 C 6.039715 2.196551 1.321868 12.233195 3.608797 22 C 2.310579 6.499940 7.949289 7.762345 4.818611 23 C 7.385860 5.360443 5.483223 14.486432 4.323990 24 C 2.459530 6.715387 8.589047 5.385711 5.549938 25 C 6.396141 1.319570 1.353749 11.705331 4.131711 26 C 3.743326 7.901440 9.662830 4.826437 6.836966 27 C 2.835622 6.502038 8.556959 4.827242 5.604625 28 C 4.877913 8.754119 10.581045 3.505928 7.933824 29 C 4.218915 7.509807 9.577878 3.506100 6.895689 30 C 5.071038 8.581716 10.544810 2.591169 7.962253 31 C 6.470540 9.713626 11.681203 1.157571 9.283552 32 H 3.325163 4.971259 6.098603 10.933564 2.140047 33 H 2.951512 2.743601 4.155593 9.429161 2.160037 34 H 4.047362 3.307180 3.916463 11.085980 2.190176 35 H 2.800502 5.296372 7.178652 9.321615 2.831437 36 H 4.063912 5.512391 6.991779 11.066412 2.771017 37 H 3.260304 6.391627 7.987808 10.147543 3.500365 38 H 3.788402 1.936380 4.070610 9.705252 1.941835 39 H 5.285137 3.541960 4.966310 11.529380 2.717359 40 H 7.564619 6.049105 5.785931 15.040505 4.718577 41 H 7.581924 5.288361 5.856409 13.996078 4.713669 42 H 6.386357 3.225862 2.150125 12.831867 4.018099 43 H 3.353033 7.361696 8.692837 7.728325 5.838064 44 H 7.104404 2.100426 2.150102 11.873664 4.966246 45 H 4.102475 8.320190 9.925652 5.627656 7.129281 46 H 2.456162 5.747398 7.888957 5.644798 4.820545 47 H 5.842588 9.707839 11.458215 3.488538 8.913233 48 H 4.847531 7.635373 9.765438 3.488565 7.219180 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877588 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818642 4.482313 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447535 5.913080 4.281669 2.220235 19 C 4.428747 4.394621 2.447022 4.838491 5.817750 20 C 4.743184 4.798095 2.435651 4.690823 6.173754 21 C 4.908801 2.534344 3.634418 6.131016 5.437112 22 C 3.915862 4.591312 6.199821 4.752886 2.436930 23 C 5.063109 5.076351 2.789100 5.180203 6.522415 24 C 4.944727 5.565178 7.049313 5.337739 3.586703 25 C 5.647760 3.482865 4.230566 6.577858 6.158292 26 C 6.169478 6.707336 8.342668 6.602222 4.727624 27 C 5.224437 5.801307 7.058300 5.391873 4.123073 28 C 7.360380 7.830108 9.444386 7.679142 5.974444 29 C 6.585158 7.066697 8.326636 6.662306 5.506886 30 C 7.541999 7.989977 9.440530 7.708101 6.303167 31 C 8.921024 9.314674 10.743306 9.019282 7.718508 32 H 1.092440 2.818191 2.632072 2.149124 2.107983 33 H 2.800629 1.090878 3.464902 4.150938 2.584239 34 H 2.763593 1.088427 2.829345 4.234780 3.124232 35 H 2.166123 4.184943 3.545959 1.089664 2.747345 36 H 2.173305 4.243528 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717034 38 H 3.226266 2.421529 2.732428 3.781752 3.762083 39 H 3.769772 3.874663 2.128793 3.657342 4.961790 40 H 5.135176 5.076603 3.422168 5.610737 6.452106 41 H 5.629618 5.706792 3.420860 5.400962 7.035451 42 H 5.100015 2.872168 3.948729 6.410285 5.617549 43 H 4.949695 5.471046 7.202028 5.791724 3.495944 44 H 6.495762 4.466433 5.026138 7.293366 6.997883 45 H 6.352800 6.890001 8.610550 6.900619 4.854692 46 H 4.573724 5.193801 6.211201 4.641295 3.716934 47 H 8.298170 8.735673 10.428523 8.649607 6.869484 48 H 7.048105 7.490958 8.572896 6.996062 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635540 6.828710 0.000000 19 C 1.381782 2.781440 7.992502 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770532 4.311564 6.817373 4.527902 4.993302 22 C 6.655312 7.304538 1.365202 8.002888 8.564827 23 C 2.360044 2.382019 8.644631 1.383889 1.382865 24 C 7.911159 7.809536 1.474491 9.261411 9.175915 25 C 4.891860 4.334074 7.260526 5.559529 5.060129 26 C 9.121513 9.165384 2.508653 10.484639 10.527536 27 C 8.106978 7.588386 2.483274 9.410389 8.960095 28 C 10.315352 10.158975 3.777490 11.672002 11.535150 29 C 9.426485 8.755976 3.761400 10.713392 10.118206 30 C 10.455549 9.979249 4.268880 11.779440 11.353151 31 C 11.805007 11.200672 5.702461 13.114966 12.565612 32 H 2.729752 3.852395 4.308330 3.955251 4.813365 33 H 4.129991 4.489636 3.627309 5.458383 5.741182 34 H 2.885647 4.120914 4.780940 4.156784 5.109398 35 H 4.551912 3.852937 4.097881 5.573265 5.002624 36 H 3.361484 3.016064 5.347726 4.144482 3.856220 37 H 4.532273 4.639144 4.297100 5.493849 5.581737 38 H 4.018290 2.897636 4.945037 5.073155 4.216859 39 H 3.347142 1.082491 6.631359 3.863881 2.145306 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163780 8.934060 3.395327 1.083101 42 H 3.711075 4.810475 7.082715 4.396800 5.373101 43 H 7.574992 8.343803 2.209195 8.910947 9.590542 44 H 5.775758 4.881628 7.971025 6.339223 5.513372 45 H 9.244664 9.555650 2.738130 10.608526 10.890624 46 H 7.344166 6.628517 2.670667 8.604225 7.990008 47 H 11.246485 11.188682 4.651205 12.611122 12.563067 48 H 9.763953 8.836354 4.628265 10.997766 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064769 8.843786 0.000000 24 C 7.802327 2.535992 9.801303 0.000000 25 C 2.091251 7.685072 5.607194 7.944960 0.000000 26 C 8.860792 3.022856 11.099304 1.399540 9.080857 27 C 7.936828 3.768114 9.760558 1.398756 7.720687 28 C 9.888777 4.404175 12.203762 2.419884 9.895958 29 C 9.067241 4.948842 10.994795 2.420110 8.659450 30 C 9.985054 5.207663 12.159766 2.794542 9.706869 31 C 11.210646 6.617582 13.435051 4.228140 10.781472 32 H 4.949335 4.215002 4.827117 5.691299 6.038671 33 H 3.193501 3.840118 6.118094 4.646347 3.874323 34 H 2.645577 4.612646 5.095263 6.041787 4.138875 35 H 6.409979 4.863142 5.732624 4.903157 6.530398 36 H 6.161569 5.777406 4.325823 6.400532 6.584975 37 H 7.010146 4.625232 5.933980 5.362613 7.595331 38 H 3.695422 5.686332 5.117753 5.629168 3.157133 39 H 4.696107 7.296691 3.367186 7.442483 4.277541 40 H 5.036493 8.496848 2.160048 9.970518 6.306264 41 H 5.777079 9.441134 2.140363 9.854991 5.525627 42 H 1.080579 6.939711 5.169997 8.183486 3.150171 43 H 7.619125 1.079313 9.814892 2.940430 8.493801 44 H 3.135821 8.508931 6.193684 8.515220 1.080719 45 H 9.031134 2.725888 11.340419 2.160181 9.479190 46 H 7.315877 4.032309 8.856796 2.142823 6.987121 47 H 10.751056 5.063623 13.193132 3.402070 10.820714 48 H 9.376448 5.889393 11.147962 3.402579 8.736898 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737194 4.932144 6.831388 6.168598 7.019977 34 H 7.075886 6.484018 8.289687 7.789235 8.607702 35 H 6.228317 4.705064 7.171091 5.889985 7.028772 36 H 7.682941 6.378097 8.743795 7.617247 8.718040 37 H 6.505435 5.570987 7.606675 6.820918 7.747055 38 H 6.959853 5.265365 7.809260 6.338704 7.541539 39 H 8.828301 7.042239 9.714178 8.117319 9.400672 40 H 11.134247 10.228522 12.370568 11.558876 12.568290 41 H 11.231735 9.510605 12.167556 10.591832 11.879293 42 H 9.171236 8.481542 10.279453 9.667359 10.508104 43 H 2.911878 4.308462 4.245221 5.306974 5.283363 44 H 9.651406 8.140509 10.355410 8.957785 10.039835 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339461 3.261686 0.000000 34 H 9.971789 2.607924 1.776995 0.000000 35 H 8.275526 3.056800 4.260240 4.741855 0.000000 36 H 10.002445 2.497683 4.720025 4.531785 1.773557 37 H 9.062117 2.474143 4.856486 4.875068 1.772129 38 H 8.709865 4.038313 2.607907 3.470404 3.481985 39 H 10.552858 4.316416 4.532599 4.583818 3.554040 40 H 13.930730 4.477544 6.132900 4.634449 6.440771 41 H 13.029241 5.793655 6.596468 6.109988 5.567824 42 H 11.780040 4.913394 3.572577 2.544426 6.844843 43 H 6.622370 5.148461 4.681880 5.396942 5.917519 44 H 11.016964 6.969709 4.771448 5.191000 7.127659 45 H 4.579729 6.834848 5.941190 7.096626 6.686528 46 H 4.594105 5.578119 4.441508 5.976132 3.856667 47 H 2.673828 8.949030 7.719918 9.129467 8.186916 48 H 2.673286 8.049716 6.655121 8.309834 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816388 0.000000 39 H 3.172093 4.713901 2.411615 0.000000 40 H 4.945650 6.135928 6.050703 4.946158 0.000000 41 H 4.526602 6.290908 4.766490 2.496799 4.293169 42 H 6.431097 7.187104 4.525686 5.368875 4.686293 43 H 6.811408 5.584017 6.681907 8.357014 9.336762 44 H 7.267917 8.342356 3.680388 4.659985 7.120912 45 H 7.986537 6.708178 7.486717 9.330532 11.168735 46 H 5.554953 4.968876 4.350226 6.025475 9.475617 47 H 9.725715 8.515280 8.840217 10.770710 13.271304 48 H 7.866934 7.239289 6.419501 8.091024 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245797 0.000000 43 H 10.485730 7.604739 0.000000 44 H 5.789348 4.165970 9.320102 0.000000 45 H 11.665530 9.218080 2.251061 10.132378 0.000000 46 H 8.494191 7.927797 4.779870 7.380576 4.288990 47 H 13.217112 11.093163 4.694035 11.287995 2.451717 48 H 10.537389 10.067867 6.327537 8.914838 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721017140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2169 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3541 236. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000855 -0.000003591 -0.000002464 2 9 0.000000566 -0.000002564 -0.000000281 3 9 -0.000000438 0.000001641 0.000000405 4 8 -0.000000305 0.000001723 0.000000707 5 7 -0.000000110 -0.000000902 0.000003453 6 7 0.000000059 -0.000000606 -0.000001826 7 7 -0.000000196 0.000000732 0.000004510 8 7 0.000000035 -0.000001249 0.000006315 9 7 -0.000000391 0.000002453 -0.000000892 10 6 -0.000000020 -0.000000090 0.000000254 11 6 0.000000160 -0.000000417 -0.000001966 12 6 0.000000249 -0.000001687 0.000001579 13 6 -0.000000046 0.000000535 0.000000513 14 6 -0.000000236 0.000001338 -0.000003019 15 6 -0.000000005 -0.000000973 -0.000001903 16 6 0.000000257 -0.000000705 -0.000000391 17 6 -0.000000464 0.000002332 0.000000725 18 6 0.000000751 -0.000001345 -0.000001626 19 6 -0.000000199 -0.000000498 -0.000000251 20 6 -0.000000571 0.000002702 0.000000736 21 6 0.000000356 -0.000001933 0.000004720 22 6 0.000000539 -0.000003060 -0.000002495 23 6 -0.000000011 0.000001279 0.000000778 24 6 0.000000022 -0.000000616 -0.000001742 25 6 -0.000000077 0.000000304 0.000005742 26 6 0.000000290 -0.000001524 -0.000002165 27 6 -0.000000153 0.000001189 -0.000000971 28 6 0.000000256 -0.000000713 -0.000002249 29 6 -0.000000198 0.000002077 -0.000000798 30 6 -0.000000092 0.000000967 -0.000001170 31 6 -0.000000626 0.000001851 -0.000000877 32 1 0.000000358 -0.000001556 -0.000002231 33 1 0.000000254 -0.000001585 0.000001641 34 1 0.000000489 -0.000002723 0.000001242 35 1 -0.000000392 0.000002278 -0.000002786 36 1 -0.000000293 0.000001762 -0.000003131 37 1 -0.000000006 0.000000755 -0.000004615 38 1 -0.000000396 0.000001843 0.000002010 39 1 -0.000000725 0.000003379 0.000000919 40 1 0.000000377 -0.000001558 -0.000000266 41 1 -0.000000777 0.000004082 0.000001086 42 1 0.000000575 -0.000003306 0.000004206 43 1 0.000000873 -0.000004322 -0.000002591 44 1 -0.000000485 0.000001476 0.000007086 45 1 0.000000657 -0.000003058 -0.000002554 46 1 -0.000000407 0.000002071 -0.000000833 47 1 0.000000323 -0.000001649 -0.000002186 48 1 -0.000000680 0.000003458 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007086 RMS 0.000001925 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 0.000000083 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -5.91D-12 DEPred=-1.02D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.37662930D-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: 0.29128 0.70872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 -0.00000 0.00000 2.55821 R15 2.18749 0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 -0.00000 0.00000 -0.00000 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-3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 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 0.000019 0.000004 NO Predicted change in Energy=-2.942600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.737031 2.564747 2 9 0 -3.544783 -1.107371 1.738452 3 9 0 -7.011331 -1.099650 -1.401444 4 8 0 -0.866041 0.263504 -1.274677 5 7 0 -2.120281 2.042333 0.700343 6 7 0 1.542529 -1.025590 0.240073 7 7 0 -1.828671 2.733636 -0.426312 8 7 0 -3.467625 3.764073 0.718055 9 7 0 8.636047 0.981102 -1.648141 10 6 0 -1.556169 -0.220548 -0.145392 11 6 0 -0.890700 -1.571295 0.260474 12 6 0 -1.423973 0.804112 1.004500 13 6 0 -3.034903 -0.459608 -0.480262 14 6 0 -0.808293 -2.532545 -0.929241 15 6 0 0.475835 -1.395595 0.874116 16 6 0 -3.959173 -0.888800 0.467910 17 6 0 -3.520960 -0.258237 -1.770973 18 6 0 2.648816 -0.981787 1.064801 19 6 0 -5.295034 -1.111736 0.193870 20 6 0 -4.854961 -0.468483 -2.098812 21 6 0 -3.099404 2.671300 1.364271 22 6 0 2.405625 -1.334636 2.361000 23 6 0 -5.718567 -0.891597 -1.105093 24 6 0 3.945444 -0.568349 0.497397 25 6 0 -2.664459 3.753310 -0.371645 26 6 0 5.125029 -0.624080 1.248519 27 6 0 4.006337 -0.107661 -0.821913 28 6 0 6.332210 -0.226219 0.702657 29 6 0 5.208924 0.291831 -1.378940 30 6 0 6.379058 0.234963 -0.616910 31 6 0 7.627772 0.647598 -1.187566 32 1 0 -1.534382 -2.011836 1.025340 33 1 0 -0.367373 1.031253 1.152883 34 1 0 -1.840885 0.414383 1.931306 35 1 0 -0.152127 -2.126597 -1.698669 36 1 0 -1.796692 -2.698730 -1.361662 37 1 0 -0.410310 -3.496097 -0.604024 38 1 0 -1.061908 1.216712 -1.353991 39 1 0 -2.822815 0.065059 -2.532457 40 1 0 -5.975418 -1.444190 0.967219 41 1 0 -5.224012 -0.310140 -3.104712 42 1 0 -3.501663 2.306742 2.298582 43 1 0 3.091895 -1.375228 3.193047 44 1 0 -2.689607 4.510791 -1.142063 45 1 0 5.107745 -0.987322 2.269372 46 1 0 3.094599 -0.066042 -1.404035 47 1 0 7.240190 -0.273832 1.292374 48 1 0 5.246052 0.648950 -2.401594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621139 4.258392 6.295939 0.000000 5 N 5.098839 3.609365 6.181581 2.939057 0.000000 6 N 2.557018 5.304015 8.710257 3.123690 4.800018 7 N 5.965139 4.731235 6.519581 2.783511 1.353620 8 N 7.173622 4.977764 6.380120 4.795122 2.186329 9 N 9.344851 12.814185 15.787046 9.536461 11.060749 10 C 3.868207 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842352 12 C 3.690254 2.947930 6.374280 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913773 14 C 3.907570 4.078736 6.383873 2.817898 5.030544 15 C 1.746420 4.122562 7.830926 3.028291 4.311538 16 C 5.224234 1.354168 3.585332 3.732543 3.468010 17 C 6.263104 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231392 9.970692 4.402059 5.658835 19 C 6.523388 2.334337 2.343256 4.864555 4.503746 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974320 3.823183 6.096919 4.213008 1.339807 22 C 1.715954 5.987200 10.143484 5.145482 5.886045 23 C 7.484982 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611456 11.132780 5.194479 6.606804 25 C 7.101045 5.371565 6.595984 4.028464 2.091107 26 C 4.702330 8.697083 12.431400 6.561039 7.739817 27 C 4.972724 8.035814 11.077406 4.907426 6.668972 28 C 6.075434 9.970171 13.536625 7.480942 8.751625 29 C 6.288948 9.396983 12.299242 6.075926 7.816964 30 C 6.760021 10.287478 13.479585 7.274952 8.788657 31 C 8.189623 11.681930 14.744556 8.502939 10.026665 32 H 2.768345 2.316959 6.059566 3.303624 4.109160 33 H 3.302318 3.874603 7.430176 2.594447 2.073587 34 H 3.426742 2.292640 6.335063 3.354312 2.059989 35 H 4.375194 4.935863 6.942020 2.530222 5.197005 36 H 4.777786 3.898583 5.454456 3.106204 5.180179 37 H 3.805491 4.584553 7.067695 3.846045 5.941345 38 H 5.231076 4.596655 6.384623 0.976351 2.453995 39 H 6.480285 4.487371 4.492150 2.334600 3.854110 40 H 6.918759 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761304 5.444789 42 H 5.873641 3.460025 6.132819 4.887689 2.128966 43 H 2.451548 6.799492 11.102273 6.189608 6.712680 44 H 8.037828 6.371220 7.086722 4.624114 3.132391 45 H 4.431610 8.669633 12.663313 7.057688 7.992810 46 H 4.903115 7.418962 10.158650 3.976431 6.005716 47 H 6.773650 10.826330 14.527370 8.519945 9.660928 48 H 7.111388 9.874382 12.421809 6.227053 8.113346 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947731 2.248898 0.000000 9 N 7.609872 10.680569 12.642890 0.000000 10 C 3.224687 2.979996 4.502933 10.372245 0.000000 11 C 2.493754 4.459136 5.942733 10.045717 1.559517 12 C 3.568233 2.435994 3.608314 10.405374 1.545851 13 C 4.668201 3.413900 4.411654 11.817387 1.534907 14 C 3.027305 5.387650 7.030862 10.102380 2.553246 15 C 1.294894 4.904325 6.495952 8.865637 2.559134 16 C 5.508117 4.296593 4.685447 12.907896 2.568488 17 C 5.502005 3.690970 4.730441 12.220632 2.550360 18 C 1.380567 6.006303 7.749469 6.860023 4.441391 19 C 6.838261 5.214133 5.233327 14.207321 3.858552 20 C 6.834371 4.712670 5.270101 13.576144 3.841790 21 C 6.039731 2.196551 1.321868 12.233241 3.608801 22 C 2.310579 6.499938 7.949286 7.762345 4.818610 23 C 7.385860 5.360442 5.483235 14.486436 4.323989 24 C 2.459530 6.715411 8.589071 5.385711 5.549945 25 C 6.396157 1.319570 1.353749 11.705383 4.131712 26 C 3.743325 7.901472 9.662866 4.826437 6.836975 27 C 2.835623 6.502061 8.556981 4.827242 5.604632 28 C 4.877912 8.754158 10.581088 3.505928 7.933835 29 C 4.218916 7.509837 9.577909 3.506099 6.895699 30 C 5.071038 8.581754 10.544852 2.591169 7.962264 31 C 6.470540 9.713669 11.681251 1.157571 9.283565 32 H 3.325162 4.971258 6.098605 10.933562 2.140047 33 H 2.951533 2.743602 4.155591 9.429199 2.160037 34 H 4.047379 3.307180 3.916463 11.086014 2.190176 35 H 2.800499 5.296372 7.178653 9.321606 2.831435 36 H 4.063908 5.512395 6.991784 11.066403 2.771019 37 H 3.260290 6.391628 7.987811 10.147515 3.500365 38 H 3.788410 1.936381 4.070613 9.705275 1.941835 39 H 5.285136 3.541959 4.966317 11.529382 2.717360 40 H 7.564621 6.049105 5.785941 15.040514 4.718577 41 H 7.581922 5.288359 5.856420 13.996076 4.713669 42 H 6.386373 3.225862 2.150125 12.831911 4.018103 43 H 3.353033 7.361690 8.692830 7.728325 5.838061 44 H 7.104420 2.100426 2.150102 11.873721 4.966247 45 H 4.102473 8.320223 9.925689 5.627656 7.129290 46 H 2.456165 5.747411 7.888969 5.644797 4.820550 47 H 5.842587 9.707883 11.458264 3.488538 8.913245 48 H 4.847532 7.635402 9.765467 3.488565 7.219189 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905342 3.075133 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150295 3.095338 1.391945 3.818635 4.482314 17 C 3.573397 3.637195 1.393821 3.638619 4.925895 18 C 3.677313 4.447548 5.913083 4.281666 2.220235 19 C 4.428746 4.394622 2.447022 4.838483 5.817752 20 C 4.743183 4.798095 2.435651 4.690817 6.173752 21 C 4.908804 2.534343 3.634425 6.131019 5.437115 22 C 3.915862 4.591313 6.199821 4.752888 2.436931 23 C 5.063108 5.076351 2.789100 5.180195 6.522414 24 C 4.944726 5.565199 7.049318 5.337732 3.586703 25 C 5.647762 3.482865 4.230568 6.577860 6.158294 26 C 6.169476 6.707362 8.342675 6.602211 4.727623 27 C 5.224438 5.801326 7.058304 5.391869 4.123073 28 C 7.360379 7.830138 9.444394 7.679129 5.974443 29 C 6.585159 7.066721 8.326642 6.662300 5.506887 30 C 7.541999 7.990005 9.440538 7.708091 6.303167 31 C 8.921023 9.314705 10.743315 9.019270 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150941 2.584241 34 H 2.763594 1.088427 2.829346 4.234780 3.124238 35 H 2.166123 4.184945 3.545950 1.089664 2.747348 36 H 2.173305 4.243529 2.706233 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732427 3.781754 3.762082 39 H 3.769773 3.874664 2.128794 3.657342 4.961788 40 H 5.135174 5.076604 3.422168 5.610727 6.452108 41 H 5.629617 5.706792 3.420859 5.400956 7.035449 42 H 5.100018 2.872167 3.948738 6.410287 5.617552 43 H 4.949695 5.471044 7.202028 5.791727 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997885 45 H 6.352797 6.890027 8.610556 6.900605 4.854690 46 H 4.573727 5.193814 6.211203 4.641297 3.716935 47 H 8.298168 8.735706 10.428532 8.649592 6.869483 48 H 7.048107 7.490980 8.572900 6.996058 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635545 6.828710 0.000000 19 C 1.381782 2.781440 7.992506 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770541 4.311572 6.817387 4.527912 4.993312 22 C 6.655315 7.304536 1.365202 8.002892 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911165 7.809536 1.474491 9.261416 9.175914 25 C 4.891863 4.334077 7.260538 5.559533 5.060133 26 C 9.121522 9.165386 2.508652 10.484646 10.527537 27 C 8.106984 7.588385 2.483274 9.410393 8.960093 28 C 10.315362 10.158978 3.777489 11.672010 11.535151 29 C 9.426492 8.755977 3.761400 10.713397 10.118205 30 C 10.455558 9.979252 4.268880 11.779447 11.353151 31 C 11.805017 11.200675 5.702460 13.114973 12.565613 32 H 2.729754 3.852398 4.308329 3.955253 4.813368 33 H 4.129991 4.489636 3.627325 5.458384 5.741182 34 H 2.885647 4.120914 4.780956 4.156785 5.109398 35 H 4.551902 3.852925 4.097882 5.573252 5.002609 36 H 3.361473 3.016064 5.347724 4.144469 3.856215 37 H 4.532270 4.639143 4.297090 5.493845 5.581734 38 H 4.018289 2.897634 4.945041 5.073155 4.216858 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637173 1.082366 3.407048 41 H 3.833835 2.163779 8.934057 3.395327 1.083100 42 H 3.711087 4.810485 7.082728 4.396815 5.373114 43 H 7.574995 8.343800 2.209195 8.910951 9.590540 44 H 5.775759 4.881629 7.971037 6.339226 5.513375 45 H 9.244673 9.555653 2.738130 10.608534 10.890626 46 H 7.344169 6.628515 2.670668 8.604227 7.990005 47 H 11.246496 11.188686 4.651205 12.611131 12.563069 48 H 9.763959 8.836355 4.628265 10.997769 10.167143 21 22 23 24 25 21 C 0.000000 22 C 6.880867 0.000000 23 C 5.064781 8.843787 0.000000 24 C 7.802351 2.535992 9.801304 0.000000 25 C 2.091251 7.685069 5.607199 7.944984 0.000000 26 C 8.860825 3.022856 11.099307 1.399540 9.080892 27 C 7.936850 3.768113 9.760559 1.398756 7.720710 28 C 9.888816 4.404176 12.203766 2.419884 9.896000 29 C 9.067271 4.948841 10.994796 2.420110 8.659482 30 C 9.985091 5.207663 12.159769 2.794542 9.706910 31 C 11.210688 6.617582 13.435054 4.228139 10.781520 32 H 4.949337 4.215002 4.827120 5.691298 6.038672 33 H 3.193499 3.840116 6.118095 4.646372 3.874323 34 H 2.645576 4.612651 5.095264 6.041809 4.138875 35 H 6.409981 4.863148 5.732609 4.903155 6.530398 36 H 6.161573 5.777407 4.325813 6.400527 6.584981 37 H 7.010149 4.625232 5.933977 5.362596 7.595333 38 H 3.695425 5.686327 5.117752 5.629179 3.157135 39 H 4.696114 7.296688 3.367186 7.442482 4.277544 40 H 5.036504 8.496853 2.160048 9.970523 6.306268 41 H 5.777089 9.441131 2.140363 9.854988 5.525631 42 H 1.080579 6.939710 5.170013 8.183509 3.150172 43 H 7.619120 1.079313 9.814893 2.940430 8.493794 44 H 3.135821 8.508927 6.193687 8.515244 1.080719 45 H 9.031169 2.725890 11.340423 2.160180 9.479225 46 H 7.315889 4.032308 8.856794 2.142823 6.987133 47 H 10.751101 5.063624 13.193137 3.402070 10.820763 48 H 9.376474 5.889392 11.147962 3.402579 8.736928 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143110 8.073154 7.520613 8.388541 33 H 5.737225 4.932168 6.831424 6.168627 7.020012 34 H 7.075914 6.484038 8.289718 7.789259 8.607732 35 H 6.228310 4.705064 7.171083 5.889982 7.028765 36 H 7.682931 6.378097 8.743785 7.617244 8.718033 37 H 6.505411 5.570974 7.606649 6.820901 7.747032 38 H 6.959868 5.265376 7.809279 6.338720 7.541558 39 H 8.828302 7.042238 9.714180 8.117318 9.400673 40 H 11.134255 10.228526 12.370576 11.558882 12.568297 41 H 11.231733 9.510601 12.167554 10.591828 11.879290 42 H 9.171269 8.481562 10.279491 9.667387 10.508140 43 H 2.911880 4.308460 4.245222 5.306973 5.283363 44 H 9.651441 8.140532 10.355454 8.957819 10.039879 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339498 3.261683 0.000000 34 H 9.971821 2.607922 1.776995 0.000000 35 H 8.275518 3.056800 4.260246 4.741856 0.000000 36 H 10.002437 2.497680 4.720028 4.531783 1.773557 37 H 9.062091 2.474145 4.856487 4.875069 1.772128 38 H 8.709887 4.038313 2.607909 3.470405 3.481985 39 H 10.552859 4.316420 4.532600 4.583819 3.554030 40 H 13.930738 4.477544 6.132900 4.634449 6.440758 41 H 13.029239 5.793658 6.596469 6.109988 5.567808 42 H 11.780081 4.913396 3.572573 2.544425 6.844845 43 H 6.622369 5.148461 4.681875 5.396945 5.917526 44 H 11.017015 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834844 5.941221 7.096656 6.686520 46 H 4.594104 5.578122 4.441524 5.976145 3.856673 47 H 2.673828 8.949026 7.719956 9.129502 8.186906 48 H 2.673286 8.049717 6.655148 8.309856 6.110490 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983799 4.816389 0.000000 39 H 3.172100 4.713901 2.411613 0.000000 40 H 4.945635 6.135923 6.050702 4.946158 0.000000 41 H 4.526600 6.290905 4.766488 2.496798 4.293170 42 H 6.431101 7.187108 4.525689 5.368884 4.686308 43 H 6.811410 5.584019 6.681900 8.357010 9.336767 44 H 7.267924 8.342358 3.680390 4.659986 7.120915 45 H 7.986525 6.708151 7.486732 9.330533 11.168744 46 H 5.554959 4.968872 4.350232 6.025472 9.475619 47 H 9.725702 8.515249 8.840238 10.770712 13.271314 48 H 7.866934 7.239275 6.419516 8.091023 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245810 0.000000 43 H 10.485728 7.604734 0.000000 44 H 5.789351 4.165970 9.320094 0.000000 45 H 11.665529 9.218114 2.251066 10.132415 0.000000 46 H 8.494185 7.927809 4.779868 7.380587 4.288990 47 H 13.217111 11.093206 4.694037 11.288045 2.451717 48 H 10.537384 10.067892 6.327535 8.914870 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712919493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3296 2924. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000730 -0.000003608 -0.000002467 2 9 0.000000515 -0.000002530 -0.000000463 3 9 -0.000000334 0.000001709 0.000000502 4 8 -0.000000363 0.000001698 0.000000706 5 7 0.000000095 -0.000001019 0.000003485 6 7 0.000000123 -0.000000163 -0.000001634 7 7 -0.000000219 0.000000454 0.000004375 8 7 0.000000056 -0.000001105 0.000006267 9 7 -0.000000546 0.000002565 -0.000000781 10 6 -0.000000016 0.000000110 0.000000239 11 6 0.000000100 -0.000000380 -0.000001808 12 6 0.000000234 -0.000001439 0.000001608 13 6 -0.000000089 0.000000527 0.000000253 14 6 -0.000000160 0.000001221 -0.000003159 15 6 0.000000338 -0.000001270 -0.000001939 16 6 0.000000137 -0.000000816 -0.000000009 17 6 -0.000000442 0.000002269 0.000000707 18 6 0.000000255 -0.000001407 -0.000002029 19 6 0.000000084 -0.000000437 0.000000025 20 6 -0.000000556 0.000002702 0.000000779 21 6 0.000000324 -0.000002059 0.000004639 22 6 0.000000710 -0.000003255 -0.000002370 23 6 -0.000000282 0.000001320 0.000000375 24 6 0.000000155 -0.000000600 -0.000001721 25 6 -0.000000173 0.000000378 0.000005974 26 6 0.000000330 -0.000001578 -0.000002109 27 6 -0.000000231 0.000001177 -0.000001084 28 6 0.000000172 -0.000000776 -0.000001763 29 6 -0.000000453 0.000002010 -0.000000917 30 6 -0.000000225 0.000001033 -0.000001237 31 6 -0.000000122 0.000001868 -0.000001131 32 1 0.000000336 -0.000001492 -0.000002231 33 1 0.000000278 -0.000001640 0.000001635 34 1 0.000000507 -0.000002745 0.000001179 35 1 -0.000000379 0.000002301 -0.000002759 36 1 -0.000000272 0.000001796 -0.000003115 37 1 -0.000000053 0.000000784 -0.000004579 38 1 -0.000000387 0.000001799 0.000002079 39 1 -0.000000670 0.000003342 0.000000962 40 1 0.000000300 -0.000001530 -0.000000268 41 1 -0.000000815 0.000004077 0.000001087 42 1 0.000000538 -0.000003296 0.000004231 43 1 0.000000906 -0.000004351 -0.000002594 44 1 -0.000000450 0.000001468 0.000007040 45 1 0.000000639 -0.000002961 -0.000002594 46 1 -0.000000347 0.000001949 -0.000000808 47 1 0.000000365 -0.000001521 -0.000002169 48 1 -0.000000645 0.000003425 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007040 RMS 0.000001920 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 0.000000073 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= 3.37D-11 DEPred=-2.94D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.47341271D-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: 0.49128 0.50872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 -0.00000 0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R5 2.66302 0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R13 2.49797 0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 -0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 -0.00000 0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 -0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 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-0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 -0.00000 0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.820179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737051 2.564740 2 9 0 -3.544779 -1.107367 1.738456 3 9 0 -7.011338 -1.099637 -1.401429 4 8 0 -0.866042 0.263495 -1.274684 5 7 0 -2.120270 2.042331 0.700337 6 7 0 1.542527 -1.025594 0.240071 7 7 0 -1.828661 2.733632 -0.426318 8 7 0 -3.467609 3.764074 0.718050 9 7 0 8.636039 0.981128 -1.648129 10 6 0 -1.556168 -0.220554 -0.145396 11 6 0 -0.890701 -1.571301 0.260469 12 6 0 -1.423965 0.804108 1.004493 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808297 -2.532552 -0.929246 15 6 0 0.475833 -1.395604 0.874111 16 6 0 -3.959173 -0.888796 0.467914 17 6 0 -3.520964 -0.258238 -1.770971 18 6 0 2.648814 -0.981795 1.064799 19 6 0 -5.295035 -1.111727 0.193880 20 6 0 -4.854967 -0.468480 -2.098805 21 6 0 -3.099390 2.671301 1.364267 22 6 0 2.405623 -1.334652 2.360996 23 6 0 -5.718571 -0.891588 -1.105082 24 6 0 3.945441 -0.568350 0.497398 25 6 0 -2.664445 3.753308 -0.371651 26 6 0 5.125024 -0.624071 1.248524 27 6 0 4.006336 -0.107666 -0.821913 28 6 0 6.332204 -0.226202 0.702664 29 6 0 5.208921 0.291832 -1.378938 30 6 0 6.379053 0.234976 -0.616903 31 6 0 7.627765 0.647618 -1.187557 32 1 0 -1.534385 -2.011842 1.025335 33 1 0 -0.367364 1.031246 1.152873 34 1 0 -1.840876 0.414381 1.931301 35 1 0 -0.152128 -2.126605 -1.698673 36 1 0 -1.796696 -2.698733 -1.361668 37 1 0 -0.410318 -3.496105 -0.604029 38 1 0 -1.061906 1.216704 -1.353999 39 1 0 -2.822820 0.065054 -2.532458 40 1 0 -5.975418 -1.444177 0.967231 41 1 0 -5.224021 -0.310137 -3.104704 42 1 0 -3.501648 2.306745 2.298579 43 1 0 3.091893 -1.375250 3.193042 44 1 0 -2.689593 4.510789 -1.142070 45 1 0 5.107739 -0.987308 2.269379 46 1 0 3.094599 -0.066056 -1.404039 47 1 0 7.240182 -0.273807 1.292385 48 1 0 5.246049 0.648948 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418648 0.000000 3 F 8.739295 4.677174 0.000000 4 O 4.621145 4.258392 6.295939 0.000000 5 N 5.098846 3.609365 6.181579 2.939057 0.000000 6 N 2.557018 5.304010 8.710258 3.123690 4.800009 7 N 5.965146 4.731235 6.519580 2.783511 1.353620 8 N 7.173628 4.977763 6.380116 4.795122 2.186329 9 N 9.344852 12.814176 15.787047 9.536457 11.060725 10 C 3.868211 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690260 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420319 2.913773 14 C 3.907567 4.078740 6.383879 2.817896 5.030544 15 C 1.746420 4.122559 7.830926 3.028294 4.311537 16 C 5.224232 1.354168 3.585332 3.732543 3.468009 17 C 6.263105 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231386 9.970692 4.402061 5.658828 19 C 6.523385 2.334337 2.343256 4.864555 4.503745 20 C 7.400924 4.104795 2.352578 4.138416 4.649509 21 C 5.974326 3.823182 6.096915 4.213008 1.339807 22 C 1.715954 5.987195 10.143482 5.145487 5.886044 23 C 7.484980 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611450 11.132781 5.194479 6.606791 25 C 7.101052 5.371564 6.595983 4.028464 2.091107 26 C 4.702330 8.697074 12.431399 6.561039 7.739799 27 C 4.972724 8.035809 11.077408 4.907426 6.668960 28 C 6.075434 9.970161 13.536624 7.480940 8.751604 29 C 6.288948 9.396977 12.299244 6.075924 7.816948 30 C 6.760021 10.287470 13.479585 7.274950 8.788637 31 C 8.189623 11.681921 14.744558 8.502935 10.026643 32 H 2.768344 2.316960 6.059564 3.303623 4.109161 33 H 3.302327 3.874602 7.430175 2.594447 2.073587 34 H 3.426746 2.292639 6.335062 3.354312 2.059989 35 H 4.375191 4.935867 6.942029 2.530221 5.197005 36 H 4.777783 3.898591 5.454464 3.106199 5.180179 37 H 3.805486 4.584556 7.067699 3.846044 5.941345 38 H 5.231082 4.596655 6.384624 0.976351 2.453995 39 H 6.480287 4.487371 4.492150 2.334599 3.854111 40 H 6.918755 2.572204 2.608139 5.835071 5.204723 41 H 8.358691 5.187642 2.592095 4.761303 5.444788 42 H 5.873646 3.460023 6.132814 4.887689 2.128966 43 H 2.451548 6.799486 11.102270 6.189614 6.712681 44 H 8.037835 6.371220 7.086721 4.624114 3.132391 45 H 4.431611 8.669623 12.663312 7.057688 7.992792 46 H 4.903115 7.418958 10.158654 3.976432 6.005710 47 H 6.773650 10.826320 14.527369 8.519942 9.660905 48 H 7.111388 9.874377 12.421812 6.227051 8.113332 6 7 8 9 10 6 N 0.000000 7 N 5.093207 0.000000 8 N 6.947722 2.248898 0.000000 9 N 7.609872 10.680545 12.642859 0.000000 10 C 3.224684 2.979997 4.502933 10.372239 0.000000 11 C 2.493755 4.459136 5.942732 10.045717 1.559517 12 C 3.568224 2.435994 3.608314 10.405356 1.545851 13 C 4.668200 3.413901 4.411653 11.817383 1.534907 14 C 3.027309 5.387650 7.030862 10.102387 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559134 16 C 5.508115 4.296593 4.685446 12.907890 2.568488 17 C 5.502006 3.690971 4.730441 12.220632 2.550360 18 C 1.380567 6.006297 7.749460 6.860023 4.441389 19 C 6.838260 5.214133 5.233324 14.207318 3.858552 20 C 6.834373 4.712670 5.270100 13.576146 3.841790 21 C 6.039722 2.196551 1.321868 12.233214 3.608800 22 C 2.310578 6.499940 7.949285 7.762345 4.818610 23 C 7.385861 5.360442 5.483232 14.486435 4.323990 24 C 2.459530 6.715399 8.589057 5.385711 5.549941 25 C 6.396149 1.319570 1.353749 11.705355 4.131713 26 C 3.743325 7.901455 9.662844 4.826437 6.836970 27 C 2.835622 6.502050 8.556968 4.827242 5.604629 28 C 4.877912 8.754138 10.581062 3.505928 7.933830 29 C 4.218916 7.509822 9.577891 3.506099 6.895694 30 C 5.071038 8.581734 10.544827 2.591169 7.962258 31 C 6.470540 9.713647 11.681223 1.157571 9.283558 32 H 3.325163 4.971259 6.098605 10.933563 2.140047 33 H 2.951522 2.743602 4.155591 9.429177 2.160037 34 H 4.047369 3.307180 3.916463 11.085994 2.190176 35 H 2.800502 5.296371 7.178653 9.321612 2.831436 36 H 4.063911 5.512394 6.991785 11.066409 2.771018 37 H 3.260296 6.391627 7.987811 10.147529 3.500365 38 H 3.788407 1.936381 4.070612 9.705264 1.941835 39 H 5.285138 3.541961 4.966317 11.529384 2.717360 40 H 7.564620 6.049105 5.785938 15.040509 4.718577 41 H 7.581924 5.288360 5.856418 13.996080 4.713669 42 H 6.386364 3.225862 2.150125 12.831883 4.018102 43 H 3.353033 7.361694 8.692831 7.728325 5.838062 44 H 7.104413 2.100426 2.150102 11.873691 4.966247 45 H 4.102474 8.320206 9.925666 5.627656 7.129285 46 H 2.456163 5.747406 7.888962 5.644797 4.820548 47 H 5.842587 9.707860 11.458235 3.488538 8.913239 48 H 4.847532 7.635387 9.765451 3.488565 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075135 0.000000 15 C 1.508258 2.909461 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818640 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447540 5.913082 4.281668 2.220235 19 C 4.428747 4.394622 2.447022 4.838489 5.817750 20 C 4.743184 4.798095 2.435651 4.690821 6.173753 21 C 4.908804 2.534344 3.634424 6.131019 5.437112 22 C 3.915862 4.591311 6.199821 4.752887 2.436930 23 C 5.063109 5.076350 2.789100 5.180200 6.522414 24 C 4.944726 5.565187 7.049316 5.337736 3.586703 25 C 5.647762 3.482865 4.230568 6.577859 6.158293 26 C 6.169477 6.707347 8.342671 6.602218 4.727623 27 C 5.224438 5.801315 7.058303 5.391871 4.123073 28 C 7.360380 7.830121 9.444390 7.679136 5.974444 29 C 6.585159 7.066707 8.326640 6.662303 5.506886 30 C 7.541999 7.989989 9.440535 7.708097 6.303167 31 C 8.921023 9.314687 10.743311 9.019277 7.718508 32 H 1.092440 2.818191 2.632072 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150939 2.584239 34 H 2.763593 1.088427 2.829345 4.234780 3.124234 35 H 2.166123 4.184944 3.545955 1.089664 2.747347 36 H 2.173305 4.243529 2.706236 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781753 3.762083 39 H 3.769772 3.874664 2.128794 3.657342 4.961789 40 H 5.135175 5.076603 3.422168 5.610733 6.452106 41 H 5.629617 5.706792 3.420859 5.400960 7.035450 42 H 5.100018 2.872167 3.948736 6.410288 5.617549 43 H 4.949695 5.471044 7.202027 5.791726 3.495944 44 H 6.495764 4.466434 5.026140 7.293368 6.997884 45 H 6.352799 6.890012 8.610553 6.900613 4.854692 46 H 4.573726 5.193807 6.211204 4.641296 3.716934 47 H 8.298169 8.735687 10.428528 8.649601 6.869483 48 H 7.048106 7.490968 8.572899 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770539 4.311571 6.817378 4.527910 4.993310 22 C 6.655312 7.304537 1.365202 8.002889 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911161 7.809537 1.474491 9.261413 9.175916 25 C 4.891863 4.334077 7.260531 5.559532 5.060133 26 C 9.121516 9.165386 2.508652 10.484642 10.527537 27 C 8.106981 7.588388 2.483274 9.410391 8.960096 28 C 10.315356 10.158978 3.777489 11.672005 11.535152 29 C 9.426489 8.755979 3.761400 10.713395 10.118208 30 C 10.455554 9.979252 4.268880 11.779444 11.353153 31 C 11.805011 11.200675 5.702460 13.114970 12.565614 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129991 4.489636 3.627316 5.458383 5.741182 34 H 2.885647 4.120914 4.780946 4.156785 5.109398 35 H 4.551907 3.852931 4.097883 5.573260 5.002617 36 H 3.361480 3.016064 5.347726 4.144477 3.856219 37 H 4.532273 4.639144 4.297095 5.493849 5.581736 38 H 4.018290 2.897635 4.945040 5.073155 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711084 4.810483 7.082718 4.396811 5.373112 43 H 7.574991 8.343802 2.209195 8.910947 9.590541 44 H 5.775759 4.881630 7.971031 6.339225 5.513375 45 H 9.244667 9.555652 2.738130 10.608529 10.890626 46 H 7.344168 6.628518 2.670667 8.604227 7.990009 47 H 11.246489 11.188685 4.651205 12.611126 12.563069 48 H 9.763956 8.836357 4.628265 10.997769 10.167146 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064778 8.843785 0.000000 24 C 7.802336 2.535992 9.801304 0.000000 25 C 2.091251 7.685070 5.607198 7.944972 0.000000 26 C 8.860804 3.022856 11.099306 1.399540 9.080873 27 C 7.936837 3.768114 9.760560 1.398756 7.720698 28 C 9.888792 4.404176 12.203765 2.419884 9.895977 29 C 9.067253 4.948842 10.994798 2.420110 8.659466 30 C 9.985069 5.207663 12.159769 2.794542 9.706888 31 C 11.210663 6.617582 13.435054 4.228140 10.781494 32 H 4.949338 4.215001 4.827118 5.691298 6.038672 33 H 3.193499 3.840116 6.118094 4.646358 3.874323 34 H 2.645576 4.612647 5.095263 6.041796 4.138875 35 H 6.409981 4.863146 5.732618 4.903158 6.530398 36 H 6.161574 5.777406 4.325820 6.400530 6.584980 37 H 7.010149 4.625232 5.933980 5.362604 7.595333 38 H 3.695424 5.686331 5.117752 5.629175 3.157135 39 H 4.696114 7.296690 3.367186 7.442485 4.277545 40 H 5.036500 8.496848 2.160048 9.970520 6.306267 41 H 5.777087 9.441133 2.140363 9.854991 5.525631 42 H 1.080579 6.939707 5.170009 8.183493 3.150172 43 H 7.619120 1.079313 9.814891 2.940430 8.493797 44 H 3.135821 8.508929 6.193687 8.515232 1.080719 45 H 9.031147 2.725889 11.340421 2.160181 9.479205 46 H 7.315883 4.032308 8.856797 2.142823 6.987128 47 H 10.751074 5.063624 13.193135 3.402070 10.820736 48 H 9.376459 5.889393 11.147964 3.402579 8.736913 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388541 33 H 5.737207 4.932154 6.831403 6.168610 7.019992 34 H 7.075897 6.484026 8.289700 7.789245 8.607715 35 H 6.228316 4.705065 7.171089 5.889985 7.028770 36 H 7.682937 6.378098 8.743791 7.617247 8.718038 37 H 6.505424 5.570980 7.606662 6.820909 7.747043 38 H 6.959862 5.265372 7.809271 6.338713 7.541550 39 H 8.828304 7.042241 9.714181 8.117321 9.400675 40 H 11.134250 10.228524 12.370571 11.558879 12.568293 41 H 11.231736 9.510606 12.167557 10.591833 11.879294 42 H 9.171247 8.481549 10.279466 9.667369 10.508117 43 H 2.911879 4.308461 4.245222 5.306974 5.283364 44 H 9.651422 8.140521 10.355431 8.957803 10.039856 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339477 3.261685 0.000000 34 H 9.971802 2.607925 1.776995 0.000000 35 H 8.275524 3.056800 4.260242 4.741855 0.000000 36 H 10.002442 2.497681 4.720026 4.531785 1.773557 37 H 9.062104 2.474144 4.856486 4.875069 1.772128 38 H 8.709877 4.038313 2.607909 3.470405 3.481984 39 H 10.552861 4.316417 4.532600 4.583819 3.554034 40 H 13.930733 4.477544 6.132900 4.634449 6.440766 41 H 13.029243 5.793656 6.596468 6.109988 5.567816 42 H 11.780055 4.913397 3.572573 2.544425 6.844845 43 H 6.622370 5.148461 4.681877 5.396942 5.917524 44 H 11.016989 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834846 5.941204 7.096638 6.686527 46 H 4.594104 5.578120 4.441515 5.976137 3.856671 47 H 2.673828 8.949028 7.719934 9.129481 8.186913 48 H 2.673286 8.049716 6.655132 8.309844 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172097 4.713901 2.411614 0.000000 40 H 4.945645 6.135928 6.050702 4.946158 0.000000 41 H 4.526602 6.290907 4.766489 2.496798 4.293169 42 H 6.431102 7.187108 4.525688 5.368883 4.686303 43 H 6.811409 5.584018 6.681905 8.357013 9.336762 44 H 7.267922 8.342358 3.680390 4.659988 7.120914 45 H 7.986532 6.708166 7.486725 9.330535 11.168738 46 H 5.554957 4.968872 4.350231 6.025477 9.475619 47 H 9.725710 8.515265 8.840229 10.770714 13.271307 48 H 7.866935 7.239281 6.419510 8.091027 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245807 0.000000 43 H 10.485729 7.604732 0.000000 44 H 5.789351 4.165970 9.320098 0.000000 45 H 11.665531 9.218091 2.251064 10.132395 0.000000 46 H 8.494191 7.927802 4.779869 7.380583 4.288990 47 H 13.217113 11.093178 4.694037 11.288018 2.451717 48 H 10.537390 10.067876 6.327536 8.914855 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7716384909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2013 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3398 457. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000726 -0.000003493 -0.000002434 2 9 0.000000498 -0.000002529 -0.000000501 3 9 -0.000000337 0.000001661 0.000000462 4 8 -0.000000299 0.000001737 0.000000719 5 7 0.000000210 -0.000001094 0.000003433 6 7 0.000000008 -0.000000363 -0.000001681 7 7 -0.000000222 0.000000486 0.000004457 8 7 0.000000044 -0.000001105 0.000006185 9 7 -0.000000453 0.000002486 -0.000000849 10 6 -0.000000058 0.000000154 0.000000235 11 6 0.000000155 -0.000000454 -0.000001806 12 6 0.000000228 -0.000001435 0.000001618 13 6 -0.000000130 0.000000527 0.000000323 14 6 -0.000000166 0.000001230 -0.000003147 15 6 0.000000395 -0.000001203 -0.000001990 16 6 0.000000212 -0.000000802 0.000000014 17 6 -0.000000483 0.000002317 0.000000674 18 6 0.000000287 -0.000001426 -0.000001956 19 6 0.000000089 -0.000000486 0.000000009 20 6 -0.000000525 0.000002714 0.000000756 21 6 0.000000272 -0.000002010 0.000004595 22 6 0.000000672 -0.000003189 -0.000002345 23 6 -0.000000286 0.000001300 0.000000402 24 6 0.000000158 -0.000000583 -0.000001696 25 6 -0.000000204 0.000000398 0.000006014 26 6 0.000000388 -0.000001600 -0.000002094 27 6 -0.000000218 0.000001284 -0.000001137 28 6 0.000000195 -0.000000815 -0.000001914 29 6 -0.000000364 0.000002044 -0.000000851 30 6 -0.000000131 0.000001016 -0.000001270 31 6 -0.000000390 0.000001860 -0.000000992 32 1 0.000000325 -0.000001489 -0.000002231 33 1 0.000000275 -0.000001641 0.000001629 34 1 0.000000497 -0.000002748 0.000001192 35 1 -0.000000385 0.000002305 -0.000002768 36 1 -0.000000282 0.000001786 -0.000003115 37 1 -0.000000046 0.000000794 -0.000004586 38 1 -0.000000403 0.000001784 0.000002074 39 1 -0.000000684 0.000003381 0.000000969 40 1 0.000000311 -0.000001567 -0.000000263 41 1 -0.000000813 0.000004079 0.000001091 42 1 0.000000527 -0.000003318 0.000004261 43 1 0.000000906 -0.000004322 -0.000002584 44 1 -0.000000452 0.000001460 0.000007057 45 1 0.000000639 -0.000003003 -0.000002605 46 1 -0.000000371 0.000002022 -0.000000785 47 1 0.000000355 -0.000001605 -0.000002188 48 1 -0.000000669 0.000003455 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007057 RMS 0.000001921 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 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -5.91D-11 DEPred=-1.82D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.20819973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67553 0.32447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 0.00000 2.05917 R27 2.06278 0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 -0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 -0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 -0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 0.00000 -0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 -0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 -0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 -0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 0.00000 2.10167 A4 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 -0.00000 0.00000 -0.00000 2.27396 A6 1.95699 0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 -0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 -0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 -0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 -0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 -0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 -0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 0.00000 -0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 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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 0.000005 0.000004 NO Predicted change in Energy=-3.904569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750010 -1.737044 2.564743 2 9 0 -3.544781 -1.107368 1.738454 3 9 0 -7.011334 -1.099641 -1.401436 4 8 0 -0.866040 0.263498 -1.274680 5 7 0 -2.120274 2.042332 0.700340 6 7 0 1.542527 -1.025592 0.240073 7 7 0 -1.828663 2.733634 -0.426314 8 7 0 -3.467617 3.764072 0.718049 9 7 0 8.636041 0.981120 -1.648135 10 6 0 -1.556168 -0.220551 -0.145393 11 6 0 -0.890701 -1.571299 0.260472 12 6 0 -1.423968 0.804109 1.004497 13 6 0 -3.034903 -0.459608 -0.480261 14 6 0 -0.808296 -2.532550 -0.929242 15 6 0 0.475834 -1.395601 0.874114 16 6 0 -3.959173 -0.888797 0.467912 17 6 0 -3.520961 -0.258237 -1.770972 18 6 0 2.648815 -0.981793 1.064800 19 6 0 -5.295034 -1.111730 0.193875 20 6 0 -4.854964 -0.468480 -2.098808 21 6 0 -3.099398 2.671299 1.364267 22 6 0 2.405625 -1.334647 2.360997 23 6 0 -5.718569 -0.891590 -1.105087 24 6 0 3.945442 -0.568350 0.497397 25 6 0 -2.664450 3.753309 -0.371649 26 6 0 5.125026 -0.624075 1.248522 27 6 0 4.006336 -0.107664 -0.821913 28 6 0 6.332206 -0.226208 0.702660 29 6 0 5.208922 0.291832 -1.378939 30 6 0 6.379054 0.234971 -0.616907 31 6 0 7.627767 0.647611 -1.187562 32 1 0 -1.534383 -2.011839 1.025339 33 1 0 -0.367368 1.031249 1.152879 34 1 0 -1.840880 0.414382 1.931304 35 1 0 -0.152128 -2.126603 -1.698670 36 1 0 -1.796695 -2.698732 -1.361664 37 1 0 -0.410316 -3.496102 -0.604025 38 1 0 -1.061905 1.216708 -1.353994 39 1 0 -2.822817 0.065057 -2.532457 40 1 0 -5.975418 -1.444182 0.967225 41 1 0 -5.224016 -0.310137 -3.104708 42 1 0 -3.501659 2.306742 2.298577 43 1 0 3.091895 -1.375243 3.193044 44 1 0 -2.689596 4.510790 -1.142067 45 1 0 5.107742 -0.987314 2.269375 46 1 0 3.094598 -0.066051 -1.404037 47 1 0 7.240185 -0.273816 1.292379 48 1 0 5.246049 0.648949 -2.401594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418651 0.000000 3 F 8.739298 4.677175 0.000000 4 O 4.621143 4.258392 6.295939 0.000000 5 N 5.098844 3.609365 6.181579 2.939057 0.000000 6 N 2.557018 5.304012 8.710257 3.123688 4.800013 7 N 5.965144 4.731235 6.519581 2.783511 1.353620 8 N 7.173628 4.977762 6.380114 4.795121 2.186329 9 N 9.344851 12.814180 15.787044 9.536456 11.060733 10 C 3.868210 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073078 6.359761 2.392442 3.842351 12 C 3.690259 2.947929 6.374279 2.407943 1.452773 13 C 5.022893 2.366911 4.131611 2.420320 2.913772 14 C 3.907568 4.078737 6.383876 2.817897 5.030543 15 C 1.746420 4.122561 7.830926 3.028292 4.311538 16 C 5.224235 1.354168 3.585332 3.732543 3.468009 17 C 6.263106 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231389 9.970692 4.402059 5.658831 19 C 6.523388 2.334337 2.343256 4.864555 4.503745 20 C 7.400925 4.104795 2.352578 4.138416 4.649509 21 C 5.974326 3.823181 6.096913 4.213007 1.339807 22 C 1.715954 5.987199 10.143483 5.145484 5.886045 23 C 7.484982 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611453 11.132780 5.194477 6.606796 25 C 7.101050 5.371564 6.595982 4.028463 2.091107 26 C 4.702330 8.697078 12.431399 6.561037 7.739806 27 C 4.972724 8.035811 11.077406 4.907424 6.668965 28 C 6.075434 9.970165 13.536624 7.480939 8.751612 29 C 6.288948 9.396979 12.299242 6.075923 7.816954 30 C 6.760021 10.287473 13.479584 7.274948 8.788645 31 C 8.189623 11.681924 14.744555 8.502935 10.026651 32 H 2.768344 2.316959 6.059565 3.303624 4.109160 33 H 3.302324 3.874602 7.430175 2.594447 2.073587 34 H 3.426746 2.292639 6.335062 3.354312 2.059989 35 H 4.375192 4.935864 6.942024 2.530222 5.197005 36 H 4.777784 3.898586 5.454460 3.106202 5.180178 37 H 3.805487 4.584554 7.067697 3.846045 5.941345 38 H 5.231079 4.596655 6.384624 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334600 3.854110 40 H 6.918758 2.572204 2.608139 5.835071 5.204723 41 H 8.358692 5.187642 2.592095 4.761304 5.444788 42 H 5.873647 3.460021 6.132810 4.887688 2.128966 43 H 2.451548 6.799490 11.102272 6.189611 6.712682 44 H 8.037833 6.371220 7.086721 4.624113 3.132391 45 H 4.431610 8.669628 12.663313 7.057686 7.992799 46 H 4.903115 7.418959 10.158651 3.976430 6.005712 47 H 6.773650 10.826324 14.527369 8.519941 9.660914 48 H 7.111388 9.874378 12.421808 6.227049 8.113337 6 7 8 9 10 6 N 0.000000 7 N 5.093209 0.000000 8 N 6.947726 2.248898 0.000000 9 N 7.609872 10.680551 12.642871 0.000000 10 C 3.224684 2.979997 4.502932 10.372240 0.000000 11 C 2.493754 4.459136 5.942732 10.045717 1.559517 12 C 3.568228 2.435994 3.608314 10.405363 1.545851 13 C 4.668199 3.413901 4.411651 11.817383 1.534907 14 C 3.027308 5.387650 7.030861 10.102385 2.553246 15 C 1.294894 4.904324 6.495951 8.865637 2.559134 16 C 5.508115 4.296594 4.685444 12.907891 2.568488 17 C 5.502005 3.690971 4.730438 12.220630 2.550360 18 C 1.380567 6.006298 7.749465 6.860023 4.441389 19 C 6.838260 5.214134 5.233322 14.207318 3.858552 20 C 6.834371 4.712671 5.270096 13.576143 3.841790 21 C 6.039726 2.196551 1.321868 12.233225 3.608799 22 C 2.310579 6.499939 7.949288 7.762345 4.818610 23 C 7.385860 5.360443 5.483229 14.486434 4.323990 24 C 2.459530 6.715402 8.589063 5.385711 5.549942 25 C 6.396152 1.319570 1.353749 11.705364 4.131712 26 C 3.743325 7.901460 9.662854 4.826437 6.836972 27 C 2.835623 6.502052 8.556974 4.827242 5.604629 28 C 4.877912 8.754144 10.581073 3.505928 7.933831 29 C 4.218916 7.509826 9.577898 3.506099 6.895695 30 C 5.071038 8.581740 10.544837 2.591169 7.962260 31 C 6.470540 9.713653 11.681234 1.157571 9.283560 32 H 3.325163 4.971259 6.098604 10.933563 2.140047 33 H 2.951527 2.743601 4.155592 9.429186 2.160037 34 H 4.047374 3.307180 3.916463 11.086002 2.190176 35 H 2.800501 5.296372 7.178652 9.321610 2.831435 36 H 4.063910 5.512395 6.991782 11.066407 2.771019 37 H 3.260294 6.391628 7.987810 10.147525 3.500365 38 H 3.788407 1.936381 4.070612 9.705266 1.941836 39 H 5.285136 3.541961 4.966314 11.529380 2.717360 40 H 7.564620 6.049106 5.785936 15.040510 4.718577 41 H 7.581922 5.288361 5.856414 13.996076 4.713669 42 H 6.386369 3.225862 2.150125 12.831896 4.018101 43 H 3.353033 7.361692 8.692834 7.728325 5.838062 44 H 7.104415 2.100426 2.150102 11.873699 4.966247 45 H 4.102474 8.320211 9.925677 5.627656 7.129287 46 H 2.456164 5.747406 7.888965 5.644797 4.820548 47 H 5.842587 9.707866 11.458247 3.488538 8.913241 48 H 4.847532 7.635390 9.765457 3.488565 7.219185 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529149 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909463 3.877588 2.488722 0.000000 16 C 3.150296 3.095338 1.391945 3.818637 4.482314 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447544 5.913082 4.281667 2.220235 19 C 4.428746 4.394622 2.447022 4.838485 5.817751 20 C 4.743184 4.798095 2.435651 4.690819 6.173753 21 C 4.908803 2.534343 3.634422 6.131017 5.437114 22 C 3.915862 4.591313 6.199821 4.752887 2.436930 23 C 5.063108 5.076350 2.789100 5.180197 6.522414 24 C 4.944726 5.565192 7.049316 5.337735 3.586703 25 C 5.647761 3.482865 4.230567 6.577859 6.158293 26 C 6.169477 6.707353 8.342672 6.602215 4.727623 27 C 5.224438 5.801320 7.058302 5.391871 4.123073 28 C 7.360380 7.830128 9.444390 7.679134 5.974443 29 C 6.585159 7.066713 8.326639 6.662302 5.506886 30 C 7.541999 7.989996 9.440535 7.708095 6.303167 31 C 8.921023 9.314694 10.743311 9.019275 7.718508 32 H 1.092440 2.818189 2.632074 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763594 1.088427 2.829345 4.234780 3.124236 35 H 2.166123 4.184945 3.545952 1.089664 2.747347 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421530 2.732428 3.781754 3.762082 39 H 3.769773 3.874664 2.128794 3.657342 4.961789 40 H 5.135174 5.076603 3.422168 5.610730 6.452107 41 H 5.629617 5.706792 3.420859 5.400958 7.035449 42 H 5.100017 2.872167 3.948733 6.410286 5.617551 43 H 4.949695 5.471045 7.202028 5.791726 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997884 45 H 6.352798 6.890018 8.610554 6.900610 4.854691 46 H 4.573726 5.193810 6.211202 4.641296 3.716935 47 H 8.298169 8.735695 10.428529 8.649598 6.869483 48 H 7.048106 7.490972 8.572898 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635543 6.828710 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770537 4.311568 6.817383 4.527907 4.993307 22 C 6.655314 7.304536 1.365202 8.002891 8.564827 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809536 1.474491 9.261414 9.175914 25 C 4.891862 4.334076 7.260534 5.559532 5.060131 26 C 9.121519 9.165385 2.508652 10.484643 10.527536 27 C 8.106981 7.588385 2.483274 9.410391 8.960093 28 C 10.315359 10.158976 3.777489 11.672007 11.535150 29 C 9.426489 8.755976 3.761400 10.713394 10.118205 30 C 10.455555 9.979250 4.268880 11.779445 11.353151 31 C 11.805013 11.200673 5.702460 13.114970 12.565612 32 H 2.729753 3.852397 4.308329 3.955253 4.813367 33 H 4.129991 4.489636 3.627320 5.458383 5.741182 34 H 2.885646 4.120914 4.780951 4.156784 5.109398 35 H 4.551904 3.852928 4.097882 5.573255 5.002613 36 H 3.361476 3.016064 5.347725 4.144473 3.856217 37 H 4.532271 4.639144 4.297093 5.493847 5.581735 38 H 4.018290 2.897635 4.945039 5.073155 4.216859 39 H 3.347142 1.082491 6.631358 3.863881 2.145305 40 H 2.150119 3.863748 8.637171 1.082366 3.407048 41 H 3.833835 2.163779 8.934058 3.395327 1.083100 42 H 3.711081 4.810479 7.082725 4.396807 5.373108 43 H 7.574994 8.343801 2.209195 8.910950 9.590541 44 H 5.775759 4.881629 7.971032 6.339225 5.513374 45 H 9.244670 9.555652 2.738130 10.608531 10.890625 46 H 7.344167 6.628515 2.670667 8.604226 7.990006 47 H 11.246492 11.188684 4.651205 12.611128 12.563068 48 H 9.763956 8.836354 4.628265 10.997768 10.167142 21 22 23 24 25 21 C 0.000000 22 C 6.880868 0.000000 23 C 5.064775 8.843787 0.000000 24 C 7.802343 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607197 7.944976 0.000000 26 C 8.860815 3.022856 11.099306 1.399540 9.080879 27 C 7.936843 3.768114 9.760558 1.398756 7.720701 28 C 9.888803 4.404176 12.203764 2.419884 9.895985 29 C 9.067261 4.948842 10.994795 2.420110 8.659471 30 C 9.985079 5.207663 12.159767 2.794542 9.706895 31 C 11.210674 6.617582 13.435052 4.228140 10.781502 32 H 4.949336 4.215002 4.827119 5.691298 6.038672 33 H 3.193500 3.840117 6.118094 4.646364 3.874323 34 H 2.645576 4.612650 5.095263 6.041802 4.138875 35 H 6.409980 4.863147 5.732613 4.903157 6.530398 36 H 6.161571 5.777406 4.325816 6.400529 6.584979 37 H 7.010148 4.625232 5.933978 5.362601 7.595333 38 H 3.695424 5.686329 5.117753 5.629174 3.157134 39 H 4.696111 7.296689 3.367186 7.442483 4.277543 40 H 5.036498 8.496851 2.160049 9.970521 6.306267 41 H 5.777084 9.441132 2.140363 9.854988 5.525629 42 H 1.080579 6.939712 5.170005 8.183502 3.150172 43 H 7.619123 1.079313 9.814893 2.940430 8.493797 44 H 3.135821 8.508929 6.193686 8.515235 1.080719 45 H 9.031158 2.725889 11.340422 2.160180 9.479213 46 H 7.315886 4.032308 8.856794 2.142823 6.987129 47 H 10.751086 5.063624 13.193135 3.402070 10.820745 48 H 9.376465 5.889392 11.147961 3.402579 8.736917 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737215 4.932160 6.831412 6.168617 7.020000 34 H 7.075905 6.484032 8.289708 7.789251 8.607722 35 H 6.228313 4.705065 7.171087 5.889984 7.028769 36 H 7.682935 6.378097 8.743789 7.617246 8.718036 37 H 6.505419 5.570978 7.606658 6.820907 7.747040 38 H 6.959862 5.265371 7.809271 6.338713 7.541550 39 H 8.828301 7.042238 9.714179 8.117318 9.400672 40 H 11.134252 10.228524 12.370573 11.558879 12.568294 41 H 11.231733 9.510602 12.167554 10.591828 11.879290 42 H 9.171259 8.481556 10.279479 9.667378 10.508128 43 H 2.911879 4.308461 4.245222 5.306974 5.283363 44 H 9.651428 8.140523 10.355438 8.957806 10.039862 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339485 3.261683 0.000000 34 H 9.971810 2.607923 1.776995 0.000000 35 H 8.275522 3.056800 4.260245 4.741856 0.000000 36 H 10.002440 2.497681 4.720027 4.531784 1.773557 37 H 9.062100 2.474145 4.856487 4.875069 1.772128 38 H 8.709878 4.038313 2.607909 3.470405 3.481985 39 H 10.552858 4.316419 4.532600 4.583818 3.554033 40 H 13.930734 4.477544 6.132900 4.634448 6.440761 41 H 13.029239 5.793657 6.596468 6.109988 5.567812 42 H 11.780068 4.913395 3.572574 2.544425 6.844843 43 H 6.622370 5.148461 4.681877 5.396945 5.917524 44 H 11.016996 6.969710 4.771449 5.191000 7.127659 45 H 4.579729 6.834845 5.941211 7.096647 6.686524 46 H 4.594104 5.578121 4.441519 5.976141 3.856672 47 H 2.673828 8.949028 7.719943 9.129490 8.186910 48 H 2.673286 8.049716 6.655139 8.309849 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816389 0.000000 39 H 3.172099 4.713902 2.411615 0.000000 40 H 4.945639 6.135925 6.050703 4.946158 0.000000 41 H 4.526601 6.290906 4.766489 2.496798 4.293170 42 H 6.431098 7.187106 4.525687 5.368880 4.686300 43 H 6.811409 5.584018 6.681902 8.357011 9.336766 44 H 7.267922 8.342358 3.680390 4.659986 7.120915 45 H 7.986529 6.708160 7.486726 9.330533 11.168741 46 H 5.554958 4.968873 4.350229 6.025473 9.475618 47 H 9.725707 8.515260 8.840230 10.770711 13.271310 48 H 7.866935 7.239280 6.419509 8.091023 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245803 0.000000 43 H 10.485729 7.604738 0.000000 44 H 5.789350 4.165970 9.320097 0.000000 45 H 11.665529 9.218104 2.251065 10.132402 0.000000 46 H 8.494186 7.927806 4.779869 7.380583 4.288990 47 H 13.217111 11.093193 4.694037 11.288027 2.451717 48 H 10.537385 10.067883 6.327536 8.914858 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715892405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3208 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1451 730. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000749 -0.000003564 -0.000002485 2 9 0.000000497 -0.000002537 -0.000000466 3 9 -0.000000341 0.000001685 0.000000486 4 8 -0.000000370 0.000001683 0.000000702 5 7 0.000000134 -0.000001054 0.000003471 6 7 0.000000066 -0.000000309 -0.000001695 7 7 -0.000000271 0.000000441 0.000004354 8 7 0.000000118 -0.000001070 0.000006258 9 7 -0.000000381 0.000002563 -0.000000862 10 6 -0.000000015 0.000000109 0.000000248 11 6 0.000000119 -0.000000412 -0.000001801 12 6 0.000000232 -0.000001455 0.000001616 13 6 -0.000000115 0.000000531 0.000000278 14 6 -0.000000167 0.000001225 -0.000003149 15 6 0.000000284 -0.000001208 -0.000001945 16 6 0.000000172 -0.000000801 -0.000000040 17 6 -0.000000451 0.000002279 0.000000715 18 6 0.000000308 -0.000001402 -0.000001921 19 6 0.000000080 -0.000000456 0.000000002 20 6 -0.000000530 0.000002708 0.000000768 21 6 0.000000314 -0.000002008 0.000004646 22 6 0.000000680 -0.000003220 -0.000002342 23 6 -0.000000268 0.000001316 0.000000424 24 6 0.000000146 -0.000000592 -0.000001719 25 6 -0.000000223 0.000000391 0.000005993 26 6 0.000000413 -0.000001563 -0.000002087 27 6 -0.000000187 0.000001221 -0.000001155 28 6 0.000000211 -0.000000726 -0.000002003 29 6 -0.000000259 0.000002023 -0.000000804 30 6 -0.000000084 0.000001059 -0.000001288 31 6 -0.000000619 0.000001746 -0.000000903 32 1 0.000000346 -0.000001487 -0.000002249 33 1 0.000000275 -0.000001626 0.000001638 34 1 0.000000513 -0.000002743 0.000001176 35 1 -0.000000381 0.000002305 -0.000002768 36 1 -0.000000274 0.000001788 -0.000003117 37 1 -0.000000047 0.000000787 -0.000004585 38 1 -0.000000401 0.000001799 0.000002081 39 1 -0.000000673 0.000003357 0.000000958 40 1 0.000000305 -0.000001545 -0.000000270 41 1 -0.000000817 0.000004077 0.000001085 42 1 0.000000554 -0.000003296 0.000004244 43 1 0.000000900 -0.000004332 -0.000002599 44 1 -0.000000451 0.000001454 0.000007050 45 1 0.000000631 -0.000002987 -0.000002588 46 1 -0.000000379 0.000001985 -0.000000801 47 1 0.000000327 -0.000001566 -0.000002180 48 1 -0.000000673 0.000003428 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000001920 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 0.000000049 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= 2.46D-11 DEPred=-3.90D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.71474776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 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0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.381370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737090 2.564726 2 9 0 -3.544771 -1.107361 1.738462 3 9 0 -7.011352 -1.099614 -1.401397 4 8 0 -0.866047 0.263476 -1.274702 5 7 0 -2.120248 2.042327 0.700325 6 7 0 1.542521 -1.025601 0.240067 7 7 0 -1.828645 2.733619 -0.426338 8 7 0 -3.467566 3.764086 0.718048 9 7 0 8.636026 0.981181 -1.648101 10 6 0 -1.556167 -0.220564 -0.145407 11 6 0 -0.890706 -1.571315 0.260457 12 6 0 -1.423950 0.804099 1.004479 13 6 0 -3.034907 -0.459612 -0.480260 14 6 0 -0.808304 -2.532565 -0.929259 15 6 0 0.475829 -1.395624 0.874102 16 6 0 -3.959173 -0.888790 0.467923 17 6 0 -3.520976 -0.258241 -1.770967 18 6 0 2.648808 -0.981810 1.064795 19 6 0 -5.295038 -1.111713 0.193899 20 6 0 -4.854982 -0.468475 -2.098791 21 6 0 -3.099352 2.671310 1.364264 22 6 0 2.405618 -1.334685 2.360987 23 6 0 -5.718582 -0.891574 -1.105061 24 6 0 3.945434 -0.568351 0.497400 25 6 0 -2.664417 3.753306 -0.371664 26 6 0 5.125012 -0.624049 1.248536 27 6 0 4.006332 -0.107676 -0.821913 28 6 0 6.332190 -0.226167 0.702682 29 6 0 5.208916 0.291835 -1.378932 30 6 0 6.379042 0.235001 -0.616889 31 6 0 7.627753 0.647658 -1.187535 32 1 0 -1.534391 -2.011854 1.025323 33 1 0 -0.367345 1.031230 1.152851 34 1 0 -1.840856 0.414377 1.931290 35 1 0 -0.152129 -2.126622 -1.698682 36 1 0 -1.796702 -2.698736 -1.361685 37 1 0 -0.410335 -3.496122 -0.604040 38 1 0 -1.061906 1.216687 -1.354016 39 1 0 -2.822834 0.065044 -2.532460 40 1 0 -5.975418 -1.444156 0.967255 41 1 0 -5.224043 -0.310132 -3.104688 42 1 0 -3.501603 2.306763 2.298582 43 1 0 3.091888 -1.375294 3.193033 44 1 0 -2.689565 4.510783 -1.142085 45 1 0 5.107725 -0.987277 2.269394 46 1 0 3.094598 -0.066083 -1.404046 47 1 0 7.240165 -0.273754 1.292410 48 1 0 5.246046 0.648943 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418638 0.000000 3 F 8.739288 4.677174 0.000000 4 O 4.621157 4.258393 6.295938 0.000000 5 N 5.098856 3.609367 6.181580 2.939057 0.000000 6 N 2.557018 5.304000 8.710260 3.123691 4.799989 7 N 5.965160 4.731235 6.519576 2.783509 1.353620 8 N 7.173636 4.977771 6.380128 4.795124 2.186329 9 N 9.344851 12.814157 15.787052 9.536452 11.060676 10 C 3.868216 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073079 6.359762 2.392442 3.842351 12 C 3.690269 2.947931 6.374279 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420319 2.913774 14 C 3.907561 4.078748 6.383891 2.817891 5.030543 15 C 1.746420 4.122552 7.830926 3.028300 4.311533 16 C 5.224226 1.354168 3.585332 3.732543 3.468011 17 C 6.263106 3.610770 3.609324 2.750838 3.655398 18 C 2.534896 6.231373 9.970691 4.402066 5.658810 19 C 6.523377 2.334337 2.343256 4.864554 4.503746 20 C 7.400922 4.104795 2.352579 4.138415 4.649510 21 C 5.974332 3.823190 6.096925 4.213010 1.339807 22 C 1.715954 5.987182 10.143477 5.145498 5.886040 23 C 7.484975 3.585756 1.342516 4.990993 4.981486 24 C 3.981276 7.611435 11.132782 5.194481 6.606762 25 C 7.101064 5.371568 6.595986 4.028464 2.091107 26 C 4.702330 8.697055 12.431397 6.561038 7.739760 27 C 4.972724 8.035798 11.077414 4.907428 6.668935 28 C 6.075434 9.970141 13.536624 7.480937 8.751559 29 C 6.288949 9.396964 12.299251 6.075923 7.816915 30 C 6.760021 10.287453 13.479589 7.274947 8.788595 31 C 8.189623 11.681903 14.744562 8.502931 10.026596 32 H 2.768342 2.316959 6.059559 3.303623 4.109164 33 H 3.302342 3.874603 7.430175 2.594448 2.073587 34 H 3.426750 2.292640 6.335061 3.354312 2.059989 35 H 4.375183 4.935876 6.942051 2.530219 5.197004 36 H 4.777780 3.898606 5.454479 3.106186 5.180178 37 H 3.805477 4.584559 7.067705 3.846042 5.941345 38 H 5.231095 4.596656 6.384623 0.976351 2.453994 39 H 6.480291 4.487371 4.492150 2.334598 3.854111 40 H 6.918745 2.572204 2.608138 5.835071 5.204724 41 H 8.358690 5.187642 2.592095 4.761302 5.444789 42 H 5.873648 3.460035 6.132829 4.887692 2.128966 43 H 2.451548 6.799472 11.102263 6.189626 6.712681 44 H 8.037849 6.371223 7.086723 4.624113 3.132391 45 H 4.431611 8.669602 12.663307 7.057687 7.992751 46 H 4.903115 7.418952 10.158663 3.976437 6.005696 47 H 6.773650 10.826297 14.527367 8.519939 9.660855 48 H 7.111389 9.874367 12.421822 6.227050 8.113303 6 7 8 9 10 6 N 0.000000 7 N 5.093191 0.000000 8 N 6.947701 2.248898 0.000000 9 N 7.609872 10.680500 12.642791 0.000000 10 C 3.224678 2.979995 4.502936 10.372226 0.000000 11 C 2.493755 4.459134 5.942735 10.045718 1.559517 12 C 3.568204 2.435994 3.608314 10.405318 1.545850 13 C 4.668197 3.413898 4.411661 11.817377 1.534908 14 C 3.027316 5.387645 7.030867 10.102401 2.553246 15 C 1.294894 4.904324 6.495946 8.865637 2.559135 16 C 5.508110 4.296592 4.685455 12.907880 2.568488 17 C 5.502009 3.690968 4.730451 12.220636 2.550360 18 C 1.380567 6.006286 7.749438 6.860023 4.441385 19 C 6.838257 5.214130 5.233335 14.207311 3.858552 20 C 6.834376 4.712666 5.270111 13.576153 3.841790 21 C 6.039699 2.196551 1.321868 12.233150 3.608804 22 C 2.310579 6.499944 7.949277 7.762345 4.818612 23 C 7.385862 5.360439 5.483244 14.486437 4.323990 24 C 2.459530 6.715377 8.589020 5.385711 5.549934 25 C 6.396131 1.319570 1.353749 11.705297 4.131713 26 C 3.743327 7.901423 9.662792 4.826436 6.836961 27 C 2.835621 6.502030 8.556937 4.827242 5.604623 28 C 4.877913 8.754099 10.581001 3.505928 7.933818 29 C 4.218915 7.509794 9.577849 3.506099 6.895686 30 C 5.071038 8.581697 10.544771 2.591169 7.962248 31 C 6.470540 9.713605 11.681159 1.157572 9.283547 32 H 3.325163 4.971259 6.098611 10.933564 2.140046 33 H 2.951495 2.743604 4.155589 9.429132 2.160037 34 H 4.047347 3.307180 3.916464 11.085954 2.190176 35 H 2.800505 5.296367 7.178659 9.321623 2.831438 36 H 4.063915 5.512384 6.991791 11.066420 2.771015 37 H 3.260312 6.391624 7.987815 10.147558 3.500365 38 H 3.788403 1.936378 4.070613 9.705247 1.941835 39 H 5.285143 3.541956 4.966325 11.529391 2.717359 40 H 7.564616 6.049102 5.785949 15.040500 4.718578 41 H 7.581930 5.288356 5.856430 13.996093 4.713669 42 H 6.386339 3.225862 2.150125 12.831816 4.018107 43 H 3.353033 7.361702 8.692825 7.728325 5.838065 44 H 7.104397 2.100426 2.150102 11.873632 4.966247 45 H 4.102477 8.320172 9.925610 5.627655 7.129276 46 H 2.456161 5.747397 7.888946 5.644798 4.820546 47 H 5.842589 9.707816 11.458165 3.488538 8.913227 48 H 4.847530 7.635362 9.765413 3.488565 7.219177 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075141 0.000000 15 C 1.508258 2.909456 3.877587 2.488722 0.000000 16 C 3.150297 3.095339 1.391946 3.818649 4.482310 17 C 3.573397 3.637195 1.393821 3.638627 4.925898 18 C 3.677313 4.447523 5.913079 4.281672 2.220235 19 C 4.428748 4.394622 2.447022 4.838500 5.817747 20 C 4.743185 4.798095 2.435651 4.690829 6.173755 21 C 4.908806 2.534344 3.634432 6.131024 5.437107 22 C 3.915861 4.591307 6.199819 4.752886 2.436930 23 C 5.063110 5.076351 2.789100 5.180211 6.522414 24 C 4.944727 5.565162 7.049312 5.337744 3.586704 25 C 5.647762 3.482865 4.230571 6.577859 6.158292 26 C 6.169479 6.707314 8.342665 6.602231 4.727624 27 C 5.224437 5.801293 7.058302 5.391876 4.123072 28 C 7.360382 7.830085 9.444383 7.679151 5.974444 29 C 6.585158 7.066680 8.326638 6.662310 5.506886 30 C 7.541999 7.989955 9.440530 7.708109 6.303168 31 C 8.921024 9.314651 10.743305 9.019290 7.718508 32 H 1.092440 2.818194 2.632068 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150935 2.584234 34 H 2.763592 1.088427 2.829345 4.234781 3.124225 35 H 2.166123 4.184941 3.545967 1.089664 2.747345 36 H 2.173305 4.243528 2.706241 1.091575 3.444015 37 H 2.164022 4.701771 4.015482 1.092057 2.717035 38 H 3.226266 2.421529 2.732428 3.781748 3.762088 39 H 3.769772 3.874663 2.128793 3.657343 4.961793 40 H 5.135176 5.076604 3.422168 5.610746 6.452102 41 H 5.629618 5.706792 3.420860 5.400967 7.035453 42 H 5.100022 2.872167 3.948747 6.410297 5.617542 43 H 4.949695 5.471043 7.202026 5.791724 3.495944 44 H 6.495764 4.466434 5.026142 7.293366 6.997884 45 H 6.352802 6.889979 8.610545 6.900630 4.854694 46 H 4.573723 5.193793 6.211206 4.641293 3.716933 47 H 8.298172 8.735648 10.428519 8.649618 6.869485 48 H 7.048104 7.490943 8.572899 6.996064 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635534 6.828713 0.000000 19 C 1.381781 2.781440 7.992498 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770549 4.311579 6.817353 4.527920 4.993320 22 C 6.655304 7.304539 1.365202 8.002880 8.564827 23 C 2.360044 2.382019 8.644630 1.383889 1.382865 24 C 7.911154 7.809541 1.474491 9.261408 9.175920 25 C 4.891866 4.334081 7.260516 5.559536 5.060136 26 C 9.121505 9.165387 2.508653 10.484632 10.527540 27 C 8.106977 7.588394 2.483274 9.410390 8.960105 28 C 10.315345 10.158979 3.777490 11.671996 11.535155 29 C 9.426484 8.755985 3.761400 10.713393 10.118217 30 C 10.455544 9.979255 4.268880 11.779438 11.353159 31 C 11.805002 11.200678 5.702461 13.114964 12.565621 32 H 2.729749 3.852390 4.308329 3.955248 4.813360 33 H 4.129991 4.489636 3.627294 5.458383 5.741182 34 H 2.885646 4.120913 4.780924 4.156784 5.109397 35 H 4.551921 3.852947 4.097883 5.573277 5.002636 36 H 3.361495 3.016065 5.347729 4.144494 3.856225 37 H 4.532277 4.639146 4.297107 5.493855 5.581740 38 H 4.018290 2.897635 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631366 3.863881 2.145306 40 H 2.150119 3.863748 8.637161 1.082366 3.407048 41 H 3.833835 2.163780 8.934065 3.395327 1.083101 42 H 3.711097 4.810494 7.082689 4.396826 5.373125 43 H 7.574983 8.343804 2.209195 8.910938 9.590541 44 H 5.775762 4.881632 7.971018 6.339228 5.513377 45 H 9.244654 9.555652 2.738131 10.608517 10.890626 46 H 7.344168 6.628527 2.670667 8.604230 7.990020 47 H 11.246475 11.188685 4.651205 12.611115 12.563071 48 H 9.763953 8.836365 4.628265 10.997769 10.167158 21 22 23 24 25 21 C 0.000000 22 C 6.880854 0.000000 23 C 5.064788 8.843782 0.000000 24 C 7.802299 2.535992 9.801304 0.000000 25 C 2.091251 7.685069 5.607201 7.944943 0.000000 26 C 8.860753 3.022855 11.099303 1.399540 9.080831 27 C 7.936805 3.768115 9.760564 1.398756 7.720673 28 C 9.888734 4.404175 12.203763 2.419884 9.895927 29 C 9.067212 4.948843 10.994802 2.420110 8.659431 30 C 9.985015 5.207664 12.159770 2.794542 9.706841 31 C 11.210604 6.617582 13.435055 4.228139 10.781440 32 H 4.949344 4.215001 4.827113 5.691299 6.038675 33 H 3.193496 3.840114 6.118094 4.646325 3.874323 34 H 2.645577 4.612635 5.095262 6.041767 4.138876 35 H 6.409986 4.863141 5.732638 4.903162 6.530399 36 H 6.161582 5.777406 4.325833 6.400537 6.584977 37 H 7.010154 4.625233 5.933986 5.362623 7.595333 38 H 3.695425 5.686341 5.117751 5.629170 3.157134 39 H 4.696120 7.296696 3.367186 7.442492 4.277548 40 H 5.036511 8.496837 2.160048 9.970512 6.306271 41 H 5.777097 9.441136 2.140363 9.855000 5.525634 42 H 1.080579 6.939690 5.170024 8.183452 3.150171 43 H 7.619111 1.079313 9.814886 2.940430 8.493800 44 H 3.135821 8.508931 6.193689 8.515206 1.080719 45 H 9.031092 2.725888 11.340416 2.160181 9.479161 46 H 7.315865 4.032309 8.856804 2.142823 6.987117 47 H 10.751008 5.063623 13.193131 3.402070 10.820679 48 H 9.376423 5.889394 11.147971 3.402579 8.736882 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806135 6.143109 8.073158 7.520613 8.388543 33 H 5.737168 4.932124 6.831360 6.168575 7.019951 34 H 7.075861 6.484002 8.289660 7.789215 8.607678 35 H 6.228325 4.705067 7.171100 5.889989 7.028779 36 H 7.682949 6.378099 8.743804 7.617250 8.718047 37 H 6.505452 5.570994 7.606692 6.820927 7.747069 38 H 6.959852 5.265368 7.809257 6.338704 7.541536 39 H 8.828309 7.042252 9.714187 8.117331 9.400682 40 H 11.134238 10.228521 12.370559 11.558875 12.568285 41 H 11.231742 9.510618 12.167565 10.591847 11.879306 42 H 9.171191 8.481515 10.279403 9.667326 10.508060 43 H 2.911877 4.308463 4.245220 5.306976 5.283364 44 H 9.651383 8.140498 10.355382 8.957769 10.039810 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339433 3.261690 0.000000 34 H 9.971763 2.607929 1.776995 0.000000 35 H 8.275534 3.056800 4.260233 4.741853 0.000000 36 H 10.002452 2.497683 4.720022 4.531789 1.773557 37 H 9.062132 2.474142 4.856483 4.875069 1.772129 38 H 8.709861 4.038313 2.607909 3.470404 3.481982 39 H 10.552869 4.316411 4.532599 4.583817 3.554047 40 H 13.930725 4.477541 6.132900 4.634449 6.440783 41 H 13.029255 5.793650 6.596469 6.109987 5.567836 42 H 11.779992 4.913406 3.572570 2.544426 6.844852 43 H 6.622370 5.148460 4.681880 5.396933 5.917517 44 H 11.016935 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834850 5.941164 7.096600 6.686538 46 H 4.594104 5.578118 4.441494 5.976121 3.856665 47 H 2.673827 8.949031 7.719888 9.129438 8.186926 48 H 2.673286 8.049715 6.655100 8.309817 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983783 4.816386 0.000000 39 H 3.172088 4.713900 2.411613 0.000000 40 H 4.945665 6.135934 6.050702 4.946158 0.000000 41 H 4.526605 6.290911 4.766488 2.496799 4.293169 42 H 6.431117 7.187115 4.525689 5.368892 4.686319 43 H 6.811408 5.584017 6.681917 8.357020 9.336749 44 H 7.267916 8.342357 3.680389 4.659989 7.120917 45 H 7.986548 6.708197 7.486715 9.330538 11.168723 46 H 5.554951 4.968876 4.350233 6.025489 9.475619 47 H 9.725725 8.515299 8.840213 10.770718 13.271293 48 H 7.866936 7.239295 6.419502 8.091038 11.901742 41 42 43 44 45 41 H 0.000000 42 H 6.245820 0.000000 43 H 10.485732 7.604716 0.000000 44 H 5.789353 4.165970 9.320105 0.000000 45 H 11.665535 9.218030 2.251058 10.132353 0.000000 46 H 8.494206 7.927782 4.779871 7.380574 4.288990 47 H 13.217120 11.093107 4.694034 11.287963 2.451716 48 H 10.537407 10.067838 6.327538 8.914824 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721603663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3498 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000825 -0.000003669 -0.000002381 2 9 0.000000560 -0.000002525 -0.000000413 3 9 -0.000000436 0.000001663 0.000000410 4 8 -0.000000211 0.000001801 0.000000697 5 7 0.000000065 -0.000000941 0.000003360 6 7 -0.000000089 -0.000000568 -0.000001709 7 7 -0.000000216 0.000000653 0.000004640 8 7 -0.000000026 -0.000001189 0.000006246 9 7 -0.000000567 0.000002439 -0.000000802 10 6 -0.000000102 -0.000000011 0.000000268 11 6 0.000000181 -0.000000473 -0.000001897 12 6 0.000000190 -0.000001605 0.000001585 13 6 -0.000000081 0.000000488 0.000000540 14 6 -0.000000230 0.000001334 -0.000003030 15 6 0.000000254 -0.000000911 -0.000002073 16 6 0.000000357 -0.000000722 -0.000000205 17 6 -0.000000498 0.000002319 0.000000647 18 6 0.000000648 -0.000001351 -0.000001744 19 6 -0.000000183 -0.000000488 -0.000000215 20 6 -0.000000514 0.000002721 0.000000708 21 6 0.000000329 -0.000001984 0.000004660 22 6 0.000000577 -0.000003084 -0.000002496 23 6 -0.000000098 0.000001270 0.000000723 24 6 0.000000068 -0.000000626 -0.000001719 25 6 -0.000000073 0.000000299 0.000005780 26 6 0.000000258 -0.000001556 -0.000002151 27 6 -0.000000194 0.000001182 -0.000000976 28 6 0.000000197 -0.000000782 -0.000001973 29 6 -0.000000435 0.000002055 -0.000000923 30 6 -0.000000210 0.000000945 -0.000001125 31 6 -0.000000111 0.000001989 -0.000001123 32 1 0.000000330 -0.000001557 -0.000002211 33 1 0.000000260 -0.000001630 0.000001615 34 1 0.000000484 -0.000002711 0.000001238 35 1 -0.000000390 0.000002274 -0.000002780 36 1 -0.000000298 0.000001769 -0.000003129 37 1 -0.000000016 0.000000762 -0.000004610 38 1 -0.000000402 0.000001821 0.000002002 39 1 -0.000000730 0.000003368 0.000000927 40 1 0.000000364 -0.000001549 -0.000000245 41 1 -0.000000784 0.000004080 0.000001089 42 1 0.000000555 -0.000003316 0.000004249 43 1 0.000000887 -0.000004334 -0.000002576 44 1 -0.000000488 0.000001482 0.000007084 45 1 0.000000659 -0.000003018 -0.000002576 46 1 -0.000000370 0.000002032 -0.000000831 47 1 0.000000359 -0.000001605 -0.000002168 48 1 -0.000000657 0.000003455 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007084 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000056 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.91D-12 DEPred=-1.38D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.42015800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 -0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13182 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81662 -0.00000 0.00000 -0.00000 -0.00000 -2.81663 D6 -0.73525 0.00000 0.00000 -0.00000 -0.00000 -0.73525 D7 1.38509 -0.00000 0.00000 -0.00000 -0.00000 1.38508 D8 3.11693 -0.00000 0.00000 -0.00000 -0.00000 3.11692 D9 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 -0.00000 0.00000 -0.00000 -0.00000 -0.97697 D11 1.11344 -0.00000 0.00000 -0.00000 -0.00000 1.11344 D12 -3.11121 -0.00000 0.00000 -0.00000 -0.00000 -3.11121 D13 2.13490 -0.00000 0.00000 -0.00000 -0.00000 2.13490 D14 -2.05788 -0.00000 0.00000 -0.00000 -0.00000 -2.05789 D15 0.00066 -0.00000 0.00000 -0.00001 -0.00001 0.00065 D16 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D17 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D18 -3.11823 0.00000 0.00000 0.00000 0.00000 -3.11822 D19 0.02878 0.00000 0.00000 0.00000 0.00000 0.02878 D20 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11929 D22 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00338 D23 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D26 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D27 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91608 -0.00000 0.00000 -0.00001 -0.00001 -0.91609 D31 1.25362 -0.00000 0.00000 -0.00001 -0.00001 1.25361 D32 -2.98164 -0.00000 0.00000 -0.00001 -0.00001 -2.98165 D33 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D34 -0.81579 -0.00000 0.00000 -0.00001 -0.00001 -0.81580 D35 1.23214 -0.00000 0.00000 -0.00001 -0.00001 1.23213 D36 1.17731 -0.00000 0.00000 -0.00001 -0.00001 1.17730 D37 -2.93618 -0.00000 0.00000 -0.00001 -0.00001 -2.93619 D38 -0.88825 0.00000 0.00000 -0.00001 -0.00001 -0.88826 D39 1.16604 0.00000 0.00000 0.00000 0.00000 1.16604 D40 -0.92014 -0.00000 0.00000 0.00000 0.00000 -0.92014 D41 -3.02202 -0.00000 0.00000 0.00000 0.00000 -3.02202 D42 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D43 1.13016 0.00000 0.00000 0.00000 0.00000 1.13016 D44 -0.97173 0.00000 0.00000 0.00000 0.00000 -0.97173 D45 -0.95595 -0.00000 0.00000 0.00000 0.00000 -0.95595 D46 -3.04213 -0.00000 0.00000 0.00000 0.00000 -3.04213 D47 1.13917 -0.00000 0.00000 0.00000 0.00000 1.13917 D48 -3.09707 -0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04883 -0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12767 -0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 -0.00000 0.00000 -0.00000 -0.00000 -0.99022 D53 2.15568 -0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 0.00000 0.00000 -0.00001 -0.00001 1.12582 D55 -0.97757 0.00000 0.00000 -0.00001 -0.00001 -0.97758 D56 -3.06613 0.00000 0.00000 -0.00001 -0.00001 -3.06614 D57 -1.07460 -0.00000 0.00000 -0.00001 -0.00001 -1.07461 D58 3.10519 -0.00000 0.00000 -0.00001 -0.00001 3.10518 D59 1.01663 -0.00000 0.00000 -0.00001 -0.00001 1.01662 D60 -3.11870 -0.00000 0.00000 -0.00001 -0.00001 -3.11871 D61 1.06109 -0.00000 0.00000 -0.00001 -0.00001 1.06108 D62 -1.02746 -0.00000 0.00000 -0.00001 -0.00001 -1.02747 D63 1.94311 0.00000 0.00000 -0.00001 -0.00001 1.94310 D64 -1.22959 -0.00000 0.00000 -0.00002 -0.00002 -1.22961 D65 -2.15643 0.00000 0.00000 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-0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 -0.00000 0.00000 0.00000 0.00000 -3.13401 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D88 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D89 -3.03543 0.00000 0.00000 0.00003 0.00003 -3.03539 D90 0.10677 0.00000 0.00000 0.00003 0.00003 0.10680 D91 0.11097 0.00000 0.00000 0.00003 0.00003 0.11100 D92 -3.03002 0.00000 0.00000 0.00003 0.00003 -3.02999 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 0.00000 0.00000 0.01243 D103 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.257662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737043 2.564742 2 9 0 -3.544779 -1.107367 1.738454 3 9 0 -7.011336 -1.099643 -1.401432 4 8 0 -0.866042 0.263499 -1.274683 5 7 0 -2.120275 2.042332 0.700339 6 7 0 1.542528 -1.025594 0.240071 7 7 0 -1.828668 2.733633 -0.426318 8 7 0 -3.467613 3.764076 0.718055 9 7 0 8.636044 0.981118 -1.648131 10 6 0 -1.556169 -0.220552 -0.145396 11 6 0 -0.890700 -1.571299 0.260469 12 6 0 -1.423968 0.804109 1.004494 13 6 0 -3.034903 -0.459609 -0.480262 14 6 0 -0.808296 -2.532549 -0.929246 15 6 0 0.475834 -1.395600 0.874112 16 6 0 -3.959173 -0.888797 0.467912 17 6 0 -3.520964 -0.258239 -1.770972 18 6 0 2.648815 -0.981792 1.064800 19 6 0 -5.295034 -1.111731 0.193877 20 6 0 -4.854966 -0.468483 -2.098807 21 6 0 -3.099392 2.671303 1.364272 22 6 0 2.405623 -1.334644 2.360997 23 6 0 -5.718570 -0.891592 -1.105085 24 6 0 3.945442 -0.568350 0.497397 25 6 0 -2.664453 3.753309 -0.371648 26 6 0 5.125026 -0.624075 1.248523 27 6 0 4.006338 -0.107666 -0.821913 28 6 0 6.332207 -0.226208 0.702663 29 6 0 5.208924 0.291831 -1.378938 30 6 0 6.379056 0.234971 -0.616904 31 6 0 7.627769 0.647611 -1.187558 32 1 0 -1.534383 -2.011840 1.025335 33 1 0 -0.367367 1.031250 1.152875 34 1 0 -1.840879 0.414382 1.931302 35 1 0 -0.152130 -2.126600 -1.698675 36 1 0 -1.796695 -2.698733 -1.361666 37 1 0 -0.410312 -3.496101 -0.604030 38 1 0 -1.061909 1.216707 -1.353998 39 1 0 -2.822820 0.065054 -2.532460 40 1 0 -5.975417 -1.444181 0.967229 41 1 0 -5.224020 -0.310141 -3.104707 42 1 0 -3.501648 2.306747 2.298585 43 1 0 3.091892 -1.375240 3.193044 44 1 0 -2.689603 4.510790 -1.142067 45 1 0 5.107741 -0.987314 2.269377 46 1 0 3.094601 -0.066052 -1.404038 47 1 0 7.240185 -0.273817 1.292383 48 1 0 5.246052 0.648948 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621143 4.258392 6.295940 0.000000 5 N 5.098843 3.609364 6.181580 2.939057 0.000000 6 N 2.557018 5.304011 8.710259 3.123692 4.800015 7 N 5.965144 4.731232 6.519578 2.783511 1.353619 8 N 7.173624 4.977763 6.380122 4.795124 2.186329 9 N 9.344851 12.814178 15.787049 9.536460 11.060735 10 C 3.868209 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073078 6.359760 2.392442 3.842352 12 C 3.690257 2.947928 6.374279 2.407943 1.452773 13 C 5.022891 2.366911 4.131612 2.420320 2.913773 14 C 3.907568 4.078739 6.383877 2.817897 5.030544 15 C 1.746420 4.122559 7.830926 3.028293 4.311537 16 C 5.224231 1.354168 3.585332 3.732543 3.468009 17 C 6.263104 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231387 9.970692 4.402062 5.658832 19 C 6.523385 2.334337 2.343256 4.864555 4.503744 20 C 7.400923 4.104794 2.352578 4.138417 4.649510 21 C 5.974322 3.823183 6.096922 4.213010 1.339807 22 C 1.715954 5.987194 10.143481 5.145486 5.886043 23 C 7.484979 3.585755 1.342516 4.990995 4.981485 24 C 3.981276 7.611451 11.132781 5.194480 6.606798 25 C 7.101049 5.371563 6.595983 4.028465 2.091107 26 C 4.702330 8.697075 12.431400 6.561040 7.739807 27 C 4.972724 8.035810 11.077409 4.907428 6.668967 28 C 6.075434 9.970163 13.536626 7.480942 8.751613 29 C 6.288948 9.396979 12.299246 6.075927 7.816956 30 C 6.760021 10.287472 13.479587 7.274952 8.788646 31 C 8.189623 11.681923 14.744559 8.502938 10.026653 32 H 2.768344 2.316960 6.059564 3.303624 4.109162 33 H 3.302323 3.874601 7.430175 2.594446 2.073587 34 H 3.426743 2.292638 6.335062 3.354312 2.059989 35 H 4.375194 4.935865 6.942024 2.530220 5.197005 36 H 4.777784 3.898588 5.454462 3.106203 5.180180 37 H 3.805488 4.584557 7.067699 3.846044 5.941346 38 H 5.231081 4.596654 6.384622 0.976351 2.453996 39 H 6.480286 4.487372 4.492149 2.334601 3.854113 40 H 6.918754 2.572204 2.608139 5.835071 5.204722 41 H 8.358690 5.187642 2.592095 4.761304 5.444789 42 H 5.873641 3.460027 6.132824 4.887691 2.128966 43 H 2.451548 6.799485 11.102269 6.189612 6.712679 44 H 8.037833 6.371218 7.086720 4.624115 3.132391 45 H 4.431610 8.669625 12.663312 7.057689 7.992800 46 H 4.903115 7.418960 10.158655 3.976434 6.005715 47 H 6.773649 10.826321 14.527370 8.519944 9.660914 48 H 7.111388 9.874379 12.421814 6.227053 8.113339 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947728 2.248898 0.000000 9 N 7.609872 10.680559 12.642871 0.000000 10 C 3.224686 2.979997 4.502935 10.372242 0.000000 11 C 2.493755 4.459136 5.942734 10.045717 1.559517 12 C 3.568229 2.435994 3.608315 10.405364 1.545851 13 C 4.668201 3.413899 4.411656 11.817386 1.534907 14 C 3.027307 5.387649 7.030864 10.102385 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559134 16 C 5.508115 4.296591 4.685448 12.907892 2.568487 17 C 5.502007 3.690970 4.730446 12.220635 2.550361 18 C 1.380567 6.006303 7.749464 6.860023 4.441390 19 C 6.838261 5.214130 5.233328 14.207320 3.858552 20 C 6.834373 4.712668 5.270106 13.576148 3.841790 21 C 6.039727 2.196551 1.321868 12.233223 3.608803 22 C 2.310578 6.499941 7.949283 7.762345 4.818610 23 C 7.385861 5.360440 5.483237 14.486438 4.323989 24 C 2.459530 6.715408 8.589063 5.385711 5.549943 25 C 6.396156 1.319570 1.353749 11.705369 4.131713 26 C 3.743325 7.901465 9.662852 4.826437 6.836973 27 C 2.835623 6.502059 8.556975 4.827242 5.604631 28 C 4.877912 8.754150 10.581072 3.505928 7.933833 29 C 4.218916 7.509833 9.577900 3.506099 6.895697 30 C 5.071038 8.581747 10.544837 2.591169 7.962261 31 C 6.470540 9.713660 11.681234 1.157571 9.283562 32 H 3.325162 4.971259 6.098607 10.933563 2.140047 33 H 2.951528 2.743603 4.155590 9.429186 2.160037 34 H 4.047374 3.307180 3.916462 11.086001 2.190177 35 H 2.800503 5.296370 7.178654 9.321612 2.831435 36 H 4.063910 5.512395 6.991788 11.066408 2.771019 37 H 3.260291 6.391627 7.987813 10.147521 3.500365 38 H 3.788412 1.936382 4.070615 9.705272 1.941836 39 H 5.285140 3.541961 4.966323 11.529387 2.717361 40 H 7.564620 6.049102 5.785941 15.040511 4.718576 41 H 7.581924 5.288358 5.856425 13.996082 4.713669 42 H 6.386367 3.225862 2.150125 12.831890 4.018105 43 H 3.353033 7.361693 8.692827 7.728325 5.838061 44 H 7.104420 2.100427 2.150102 11.873709 4.966248 45 H 4.102474 8.320216 9.925674 5.627656 7.129288 46 H 2.456165 5.747413 7.888968 5.644797 4.820551 47 H 5.842587 9.707872 11.458245 3.488539 8.913242 48 H 4.847532 7.635398 9.765459 3.488565 7.219187 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529149 0.000000 14 C 1.531735 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877587 2.488723 0.000000 16 C 3.150296 3.095337 1.391945 3.818638 4.482313 17 C 3.573397 3.637195 1.393821 3.638620 4.925896 18 C 3.677314 4.447544 5.913082 4.281668 2.220235 19 C 4.428746 4.394621 2.447022 4.838487 5.817750 20 C 4.743183 4.798095 2.435651 4.690819 6.173752 21 C 4.908805 2.534343 3.634429 6.131021 5.437113 22 C 3.915862 4.591311 6.199820 4.752888 2.436931 23 C 5.063108 5.076350 2.789100 5.180198 6.522414 24 C 4.944726 5.565192 7.049317 5.337735 3.586703 25 C 5.647763 3.482866 4.230568 6.577860 6.158294 26 C 6.169477 6.707353 8.342673 6.602216 4.727623 27 C 5.224438 5.801321 7.058305 5.391871 4.123073 28 C 7.360380 7.830128 9.444392 7.679134 5.974443 29 C 6.585159 7.066713 8.326642 6.662302 5.506886 30 C 7.541999 7.989996 9.440537 7.708096 6.303167 31 C 8.921024 9.314695 10.743314 9.019275 7.718508 32 H 1.092440 2.818191 2.632073 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150940 2.584240 34 H 2.763594 1.088427 2.829345 4.234781 3.124235 35 H 2.166123 4.184944 3.545952 1.089664 2.747349 36 H 2.173305 4.243529 2.706235 1.091575 3.444015 37 H 2.164022 4.701772 4.015480 1.092057 2.717032 38 H 3.226267 2.421531 2.732427 3.781753 3.762084 39 H 3.769773 3.874666 2.128794 3.657341 4.961789 40 H 5.135174 5.076602 3.422168 5.610731 6.452106 41 H 5.629616 5.706792 3.420859 5.400957 7.035449 42 H 5.100020 2.872167 3.948742 6.410290 5.617549 43 H 4.949695 5.471043 7.202026 5.791728 3.495944 44 H 6.495765 4.466435 5.026139 7.293369 6.997886 45 H 6.352799 6.890018 8.610554 6.900611 4.854691 46 H 4.573727 5.193811 6.211205 4.641297 3.716935 47 H 8.298169 8.735694 10.428530 8.649598 6.869483 48 H 7.048106 7.490973 8.572901 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770543 4.311577 6.817380 4.527914 4.993316 22 C 6.655311 7.304536 1.365201 8.002888 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809538 1.474491 9.261414 9.175916 25 C 4.891862 4.334078 7.260536 5.559531 5.060134 26 C 9.121518 9.165387 2.508652 10.484643 10.527538 27 C 8.106983 7.588389 2.483274 9.410393 8.960098 28 C 10.315358 10.158979 3.777489 11.672007 11.535153 29 C 9.426491 8.755981 3.761400 10.713397 10.118210 30 C 10.455556 9.979254 4.268880 11.779446 11.353155 31 C 11.805014 11.200677 5.702460 13.114972 12.565616 32 H 2.729753 3.852396 4.308329 3.955252 4.813366 33 H 4.129990 4.489636 3.627320 5.458383 5.741182 34 H 2.885646 4.120915 4.780949 4.156784 5.109398 35 H 4.551904 3.852926 4.097886 5.573256 5.002612 36 H 3.361478 3.016064 5.347726 4.144475 3.856218 37 H 4.532273 4.639144 4.297092 5.493850 5.581736 38 H 4.018288 2.897634 4.945044 5.073154 4.216857 39 H 3.347142 1.082491 6.631361 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711091 4.810491 7.082719 4.396819 5.373121 43 H 7.574990 8.343801 2.209195 8.910947 9.590540 44 H 5.775758 4.881631 7.971036 6.339223 5.513375 45 H 9.244669 9.555654 2.738130 10.608530 10.890626 46 H 7.344170 6.628519 2.670668 8.604229 7.990010 47 H 11.246491 11.188687 4.651204 12.611127 12.563070 48 H 9.763958 8.836359 4.628264 10.997771 10.167148 21 22 23 24 25 21 C 0.000000 22 C 6.880862 0.000000 23 C 5.064784 8.843785 0.000000 24 C 7.802341 2.535992 9.801305 0.000000 25 C 2.091251 7.685070 5.607198 7.944980 0.000000 26 C 8.860810 3.022856 11.099306 1.399540 9.080882 27 C 7.936842 3.768114 9.760561 1.398756 7.720707 28 C 9.888799 4.404176 12.203766 2.419884 9.895989 29 C 9.067260 4.948842 10.994799 2.420110 8.659476 30 C 9.985076 5.207663 12.159770 2.794542 9.706900 31 C 11.210671 6.617582 13.435055 4.228140 10.781508 32 H 4.949340 4.215001 4.827118 5.691298 6.038673 33 H 3.193497 3.840116 6.118094 4.646364 3.874324 34 H 2.645575 4.612647 5.095263 6.041801 4.138875 35 H 6.409982 4.863150 5.732613 4.903160 6.530398 36 H 6.161578 5.777407 4.325818 6.400530 6.584982 37 H 7.010152 4.625232 5.933980 5.362599 7.595334 38 H 3.695427 5.686332 5.117751 5.629180 3.157136 39 H 4.696120 7.296690 3.367186 7.442487 4.277547 40 H 5.036504 8.496847 2.160049 9.970520 6.306266 41 H 5.777094 9.441132 2.140363 9.854992 5.525632 42 H 1.080579 6.939703 5.170018 8.183496 3.150172 43 H 7.619115 1.079313 9.814890 2.940431 8.493795 44 H 3.135821 8.508930 6.193685 8.515241 1.080719 45 H 9.031153 2.725890 11.340422 2.160180 9.479215 46 H 7.315887 4.032308 8.856798 2.142823 6.987135 47 H 10.751081 5.063624 13.193136 3.402070 10.820749 48 H 9.376465 5.889392 11.147966 3.402579 8.736923 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806132 6.143109 8.073155 7.520613 8.388541 33 H 5.737214 4.932161 6.831411 6.168617 7.020000 34 H 7.075903 6.484031 8.289707 7.789251 8.607721 35 H 6.228317 4.705067 7.171090 5.889986 7.028772 36 H 7.682936 6.378099 8.743790 7.617248 8.718038 37 H 6.505417 5.570975 7.606655 6.820903 7.747037 38 H 6.959868 5.265378 7.809277 6.338720 7.541557 39 H 8.828306 7.042244 9.714184 8.117324 9.400678 40 H 11.134250 10.228525 12.370572 11.558881 12.568295 41 H 11.231736 9.510606 12.167558 10.591834 11.879296 42 H 9.171251 8.481553 10.279471 9.667374 10.508122 43 H 2.911880 4.308461 4.245222 5.306974 5.283364 44 H 9.651434 8.140531 10.355444 8.957815 10.039870 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083851 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339485 3.261685 0.000000 34 H 9.971809 2.607925 1.776995 0.000000 35 H 8.275525 3.056800 4.260244 4.741856 0.000000 36 H 10.002442 2.497679 4.720028 4.531785 1.773557 37 H 9.062097 2.474145 4.856486 4.875070 1.772128 38 H 8.709884 4.038314 2.607910 3.470406 3.481983 39 H 10.552864 4.316418 4.532601 4.583820 3.554030 40 H 13.930735 4.477544 6.132899 4.634447 6.440762 41 H 13.029245 5.793655 6.596468 6.109988 5.567811 42 H 11.780061 4.913400 3.572570 2.544424 6.844846 43 H 6.622370 5.148460 4.681875 5.396941 5.917528 44 H 11.017005 6.969711 4.771450 5.191000 7.127659 45 H 4.579729 6.834845 5.941211 7.096644 6.686527 46 H 4.594104 5.578121 4.441520 5.976142 3.856673 47 H 2.673828 8.949027 7.719942 9.129488 8.186913 48 H 2.673286 8.049716 6.655139 8.309849 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983797 4.816388 0.000000 39 H 3.172098 4.713900 2.411614 0.000000 40 H 4.945642 6.135928 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766488 2.496797 4.293170 42 H 6.431107 7.187112 4.525690 5.368891 4.686311 43 H 6.811410 5.584018 6.681905 8.357013 9.336761 44 H 7.267924 8.342358 3.680391 4.659990 7.120912 45 H 7.986530 6.708159 7.486731 9.330536 11.168738 46 H 5.554960 4.968870 4.350236 6.025479 9.475620 47 H 9.725708 8.515257 8.840236 10.770716 13.271308 48 H 7.866937 7.239276 6.419516 8.091030 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245817 0.000000 43 H 10.485728 7.604725 0.000000 44 H 5.789352 4.165970 9.320097 0.000000 45 H 11.665531 9.218094 2.251065 10.132407 0.000000 46 H 8.494192 7.927805 4.779869 7.380591 4.288990 47 H 13.217114 11.093183 4.694037 11.288033 2.451716 48 H 10.537392 10.067881 6.327536 8.914867 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745633 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7713987209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2528 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2895 1267. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000598 -0.000003428 -0.000002438 2 9 0.000000437 -0.000002526 -0.000000614 3 9 -0.000000216 0.000001701 0.000000541 4 8 -0.000000394 0.000001643 0.000000722 5 7 0.000000397 -0.000001186 0.000003470 6 7 0.000000062 0.000000020 -0.000001526 7 7 -0.000000292 0.000000313 0.000004133 8 7 0.000000184 -0.000001034 0.000006182 9 7 -0.000000503 0.000002574 -0.000000797 10 6 0.000000003 0.000000315 0.000000180 11 6 0.000000121 -0.000000426 -0.000001668 12 6 0.000000261 -0.000001323 0.000001664 13 6 -0.000000128 0.000000557 0.000000089 14 6 -0.000000104 0.000001125 -0.000003270 15 6 0.000000634 -0.000001528 -0.000002025 16 6 0.000000064 -0.000000905 0.000000339 17 6 -0.000000507 0.000002274 0.000000626 18 6 -0.000000071 -0.000001476 -0.000002251 19 6 0.000000310 -0.000000446 0.000000199 20 6 -0.000000504 0.000002712 0.000000822 21 6 0.000000078 -0.000001975 0.000004612 22 6 0.000000806 -0.000003364 -0.000002250 23 6 -0.000000496 0.000001345 0.000000077 24 6 0.000000252 -0.000000553 -0.000001666 25 6 -0.000000282 0.000000438 0.000006267 26 6 0.000000437 -0.000001633 -0.000002035 27 6 -0.000000247 0.000001289 -0.000001260 28 6 0.000000153 -0.000000847 -0.000001610 29 6 -0.000000479 0.000001994 -0.000000899 30 6 -0.000000222 0.000001080 -0.000001367 31 6 -0.000000191 0.000001819 -0.000001096 32 1 0.000000313 -0.000001418 -0.000002246 33 1 0.000000298 -0.000001657 0.000001633 34 1 0.000000506 -0.000002775 0.000001157 35 1 -0.000000375 0.000002329 -0.000002749 36 1 -0.000000271 0.000001811 -0.000003100 37 1 -0.000000085 0.000000823 -0.000004555 38 1 -0.000000421 0.000001762 0.000002153 39 1 -0.000000620 0.000003359 0.000001007 40 1 0.000000254 -0.000001552 -0.000000269 41 1 -0.000000841 0.000004072 0.000001101 42 1 0.000000531 -0.000003306 0.000004272 43 1 0.000000934 -0.000004339 -0.000002590 44 1 -0.000000415 0.000001431 0.000007027 45 1 0.000000628 -0.000002934 -0.000002641 46 1 -0.000000336 0.000001938 -0.000000760 47 1 0.000000384 -0.000001520 -0.000002181 48 1 -0.000000648 0.000003425 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007027 RMS 0.000001924 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 0.000000078 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= -2.55D-11 DEPred=-1.26D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.23830453D-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= 1.95861347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30025 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55822 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63039 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78639 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 -0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 -0.00000 1.94260 A26 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 -0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 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0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.835500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750004 -1.737149 2.564711 2 9 0 -3.544764 -1.107351 1.738470 3 9 0 -7.011367 -1.099575 -1.401365 4 8 0 -0.866048 0.263452 -1.274716 5 7 0 -2.120218 2.042320 0.700311 6 7 0 1.542514 -1.025612 0.240064 7 7 0 -1.828612 2.733607 -0.426354 8 7 0 -3.467523 3.764089 0.718031 9 7 0 8.636001 0.981260 -1.648074 10 6 0 -1.556164 -0.220578 -0.145415 11 6 0 -0.890712 -1.571334 0.260450 12 6 0 -1.423929 0.804087 1.004466 13 6 0 -3.034908 -0.459614 -0.480258 14 6 0 -0.808317 -2.532584 -0.929266 15 6 0 0.475824 -1.395652 0.874094 16 6 0 -3.959172 -0.888779 0.467933 17 6 0 -3.520984 -0.258242 -1.770962 18 6 0 2.648801 -0.981832 1.064791 19 6 0 -5.295041 -1.111688 0.193919 20 6 0 -4.854995 -0.468462 -2.098776 21 6 0 -3.099317 2.671313 1.364250 22 6 0 2.405616 -1.334737 2.360976 23 6 0 -5.718593 -0.891549 -1.105039 24 6 0 3.945424 -0.568354 0.497402 25 6 0 -2.664375 3.753301 -0.371681 26 6 0 5.124998 -0.624021 1.248548 27 6 0 4.006323 -0.107691 -0.821915 28 6 0 6.332172 -0.226119 0.702700 29 6 0 5.208904 0.291840 -1.378929 30 6 0 6.379025 0.235037 -0.616875 31 6 0 7.627732 0.647717 -1.187515 32 1 0 -1.534401 -2.011867 1.025316 33 1 0 -0.367322 1.031209 1.152831 34 1 0 -1.840835 0.414372 1.931281 35 1 0 -0.152133 -2.126649 -1.698686 36 1 0 -1.796715 -2.698743 -1.361697 37 1 0 -0.410361 -3.496146 -0.604045 38 1 0 -1.061895 1.216665 -1.354031 39 1 0 -2.822843 0.065034 -2.532460 40 1 0 -5.975421 -1.444121 0.967281 41 1 0 -5.224061 -0.310119 -3.104671 42 1 0 -3.501570 2.306771 2.298569 43 1 0 3.091889 -1.375362 3.193019 44 1 0 -2.689518 4.510776 -1.142105 45 1 0 5.107710 -0.987236 2.269410 46 1 0 3.094594 -0.066122 -1.404055 47 1 0 7.240143 -0.273680 1.292436 48 1 0 5.246035 0.648939 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418637 0.000000 3 F 8.739286 4.677174 0.000000 4 O 4.621172 4.258393 6.295938 0.000000 5 N 5.098877 3.609367 6.181577 2.939056 0.000000 6 N 2.557018 5.303989 8.710260 3.123685 4.799961 7 N 5.965181 4.731236 6.519577 2.783507 1.353620 8 N 7.173659 4.977769 6.380118 4.795120 2.186329 9 N 9.344852 12.814134 15.787047 9.536434 11.060606 10 C 3.868227 2.879222 5.666505 1.409208 2.480750 11 C 2.833560 3.073079 6.359764 2.392443 3.842350 12 C 3.690289 2.947931 6.374277 2.407944 1.452772 13 C 5.022897 2.366912 4.131611 2.420319 2.913773 14 C 3.907551 4.078756 6.383903 2.817887 5.030542 15 C 1.746419 4.122547 7.830926 3.028305 4.311530 16 C 5.224226 1.354168 3.585332 3.732544 3.468010 17 C 6.263111 3.610771 3.609324 2.750838 3.655397 18 C 2.534896 6.231360 9.970689 4.402067 5.658788 19 C 6.523375 2.334337 2.343256 4.864554 4.503744 20 C 7.400925 4.104795 2.352578 4.138415 4.649508 21 C 5.974355 3.823187 6.096914 4.213007 1.339807 22 C 1.715954 5.987173 10.143475 5.145508 5.886042 23 C 7.484974 3.585756 1.342516 4.990993 4.981483 24 C 3.981276 7.611418 11.132780 5.194475 6.606724 25 C 7.101086 5.371569 6.595983 4.028461 2.091107 26 C 4.702330 8.697034 12.431393 6.561029 7.739708 27 C 4.972724 8.035783 11.077413 4.907420 6.668899 28 C 6.075434 9.970118 13.536619 7.480924 8.751498 29 C 6.288949 9.396947 12.299250 6.075911 7.816869 30 C 6.760022 10.287432 13.479585 7.274933 8.788537 31 C 8.189624 11.681880 14.744558 8.502915 10.026531 32 H 2.768340 2.316959 6.059555 3.303622 4.109165 33 H 3.302367 3.874603 7.430174 2.594449 2.073587 34 H 3.426766 2.292639 6.335059 3.354311 2.059989 35 H 4.375170 4.935885 6.942073 2.530219 5.197004 36 H 4.777773 3.898620 5.454494 3.106173 5.180175 37 H 3.805461 4.584562 7.067711 3.846041 5.941344 38 H 5.231112 4.596656 6.384624 0.976351 2.453992 39 H 6.480297 4.487371 4.492151 2.334596 3.854109 40 H 6.918741 2.572205 2.608137 5.835071 5.204723 41 H 8.358693 5.187642 2.592095 4.761302 5.444787 42 H 5.873670 3.460030 6.132812 4.887689 2.128966 43 H 2.451548 6.799464 11.102261 6.189639 6.712689 44 H 8.037871 6.371225 7.086722 4.624110 3.132391 45 H 4.431611 8.669581 12.663302 7.057679 7.992698 46 H 4.903115 7.418941 10.158665 3.976434 6.005675 47 H 6.773650 10.826272 14.527360 8.519924 9.660787 48 H 7.111389 9.874351 12.421822 6.227038 8.113260 6 7 8 9 10 6 N 0.000000 7 N 5.093164 0.000000 8 N 6.947673 2.248898 0.000000 9 N 7.609873 10.680423 12.642701 0.000000 10 C 3.224667 2.979994 4.502934 10.372205 0.000000 11 C 2.493755 4.459133 5.942733 10.045719 1.559517 12 C 3.568178 2.435993 3.608314 10.405266 1.545850 13 C 4.668191 3.413900 4.411657 11.817362 1.534908 14 C 3.027326 5.387642 7.030865 10.102422 2.553247 15 C 1.294894 4.904322 6.495943 8.865638 2.559135 16 C 5.508102 4.296594 4.685451 12.907863 2.568489 17 C 5.502007 3.690969 4.730444 12.220628 2.550360 18 C 1.380567 6.006266 7.749415 6.860024 4.441378 19 C 6.838252 5.214132 5.233328 14.207298 3.858553 20 C 6.834377 4.712668 5.270102 13.576148 3.841790 21 C 6.039672 2.196551 1.321868 12.233073 3.608801 22 C 2.310579 6.499947 7.949280 7.762346 4.818615 23 C 7.385861 5.360440 5.483235 14.486430 4.323990 24 C 2.459530 6.715338 8.588977 5.385711 5.549922 25 C 6.396104 1.319570 1.353749 11.705208 4.131712 26 C 3.743328 7.901370 9.662731 4.826437 6.836945 27 C 2.835619 6.501992 8.556897 4.827243 5.604610 28 C 4.877915 8.754036 10.580928 3.505928 7.933800 29 C 4.218913 7.509743 9.577794 3.506100 6.895670 30 C 5.071038 8.581635 10.544700 2.591169 7.962229 31 C 6.470541 9.713534 11.681078 1.157571 9.283526 32 H 3.325165 4.971260 6.098611 10.933567 2.140046 33 H 2.951462 2.743602 4.155591 9.429072 2.160037 34 H 4.047322 3.307180 3.916464 11.085902 2.190175 35 H 2.800511 5.296366 7.178658 9.321639 2.831441 36 H 4.063921 5.512378 6.991786 11.066436 2.771012 37 H 3.260335 6.391622 7.987812 10.147602 3.500364 38 H 3.788388 1.936376 4.070609 9.705208 1.941835 39 H 5.285143 3.541957 4.966318 11.529386 2.717358 40 H 7.564611 6.049104 5.785943 15.040486 4.718578 41 H 7.581933 5.288357 5.856420 13.996094 4.713670 42 H 6.386313 3.225862 2.150125 12.831742 4.018104 43 H 3.353033 7.361712 8.692836 7.728326 5.838070 44 H 7.104370 2.100426 2.150102 11.873537 4.966246 45 H 4.102480 8.320119 9.925547 5.627655 7.129261 46 H 2.456155 5.747376 7.888925 5.644799 4.820537 47 H 5.842591 9.707746 11.458081 3.488537 8.913207 48 H 4.847528 7.635314 9.765362 3.488566 7.219162 11 12 13 14 15 11 C 0.000000 12 C 2.545684 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905339 3.075146 0.000000 15 C 1.508259 2.909453 3.877587 2.488722 0.000000 16 C 3.150298 3.095338 1.391946 3.818658 4.482307 17 C 3.573398 3.637194 1.393821 3.638632 4.925900 18 C 3.677313 4.447503 5.913074 4.281677 2.220235 19 C 4.428749 4.394621 2.447022 4.838511 5.817746 20 C 4.743186 4.798094 2.435651 4.690838 6.173757 21 C 4.908804 2.534344 3.634427 6.131023 5.437103 22 C 3.915861 4.591308 6.199819 4.752883 2.436930 23 C 5.063112 5.076350 2.789100 5.180222 6.522414 24 C 4.944727 5.565130 7.049304 5.337756 3.586704 25 C 5.647761 3.482865 4.230571 6.577857 6.158289 26 C 6.169481 6.707273 8.342654 6.602250 4.727626 27 C 5.224435 5.801263 7.058294 5.391882 4.123071 28 C 7.360383 7.830038 9.444369 7.679172 5.974445 29 C 6.585157 7.066643 8.326628 6.662320 5.506885 30 C 7.542000 7.989910 9.440517 7.708126 6.303167 31 C 8.921025 9.314602 10.743291 9.019309 7.718509 32 H 1.092440 2.818197 2.632065 2.149124 2.107983 33 H 2.800626 1.090878 3.464902 4.150930 2.584230 34 H 2.763591 1.088427 2.829344 4.234781 3.124219 35 H 2.166123 4.184939 3.545979 1.089664 2.747341 36 H 2.173305 4.243527 2.706244 1.091575 3.444015 37 H 2.164022 4.701770 4.015483 1.092057 2.717038 38 H 3.226265 2.421528 2.732429 3.781745 3.762090 39 H 3.769771 3.874662 2.128793 3.657345 4.961796 40 H 5.135178 5.076603 3.422169 5.610758 6.452100 41 H 5.629620 5.706791 3.420860 5.400976 7.035456 42 H 5.100020 2.872168 3.948739 6.410296 5.617538 43 H 4.949694 5.471049 7.202028 5.791718 3.495943 44 H 6.495762 4.466433 5.026143 7.293363 6.997881 45 H 6.352807 6.889937 8.610534 6.900652 4.854696 46 H 4.573718 5.193774 6.211202 4.641290 3.716930 47 H 8.298175 8.735597 10.428504 8.649643 6.869486 48 H 7.048101 7.490909 8.572889 6.996071 6.137212 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635526 6.828713 0.000000 19 C 1.381781 2.781440 7.992491 0.000000 20 C 2.750848 1.389691 8.159575 2.421535 0.000000 21 C 3.770542 4.311572 6.817331 4.527911 4.993310 22 C 6.655300 7.304542 1.365202 8.002875 8.564829 23 C 2.360045 2.382019 8.644628 1.383889 1.382865 24 C 7.911143 7.809539 1.474492 9.261399 9.175920 25 C 4.891866 4.334079 7.260494 5.559534 5.060134 26 C 9.121491 9.165382 2.508654 10.484621 10.527537 27 C 8.106967 7.588393 2.483274 9.410383 8.960105 28 C 10.315328 10.158972 3.777490 11.671983 11.535151 29 C 9.426472 8.755981 3.761400 10.713384 10.118216 30 C 10.455530 9.979249 4.268881 11.779427 11.353156 31 C 11.804985 11.200671 5.702461 13.114951 12.565617 32 H 2.729747 3.852386 4.308330 3.955245 4.813356 33 H 4.129991 4.489636 3.627270 5.458382 5.741182 34 H 2.885644 4.120912 4.780902 4.156781 5.109395 35 H 4.551935 3.852963 4.097882 5.573294 5.002656 36 H 3.361508 3.016065 5.347733 4.144511 3.856231 37 H 4.532280 4.639147 4.297123 5.493859 5.581744 38 H 4.018291 2.897637 4.945033 5.073155 4.216860 39 H 3.347142 1.082491 6.631368 3.863881 2.145306 40 H 2.150119 3.863748 8.637154 1.082367 3.407047 41 H 3.833836 2.163780 8.934068 3.395327 1.083101 42 H 3.711088 4.810484 7.082668 4.396812 5.373112 43 H 7.574979 8.343809 2.209196 8.910933 9.590544 44 H 5.775763 4.881632 7.970997 6.339228 5.513377 45 H 9.244640 9.555647 2.738132 10.608505 10.890623 46 H 7.344162 6.628529 2.670666 8.604226 7.990024 47 H 11.246458 11.188677 4.651206 12.611100 12.563066 48 H 9.763943 8.836362 4.628265 10.997762 10.167158 21 22 23 24 25 21 C 0.000000 22 C 6.880856 0.000000 23 C 5.064778 8.843780 0.000000 24 C 7.802259 2.535993 9.801301 0.000000 25 C 2.091250 7.685073 5.607199 7.944901 0.000000 26 C 8.860698 3.022854 11.099297 1.399540 9.080772 27 C 7.936769 3.768116 9.760562 1.398756 7.720633 28 C 9.888668 4.404174 12.203756 2.419884 9.895855 29 C 9.067163 4.948844 10.994799 2.420110 8.659375 30 C 9.984952 5.207664 12.159764 2.794542 9.706770 31 C 11.210532 6.617583 13.435049 4.228140 10.781360 32 H 4.949344 4.215000 4.827110 5.691301 6.038675 33 H 3.193499 3.840117 6.118094 4.646286 3.874322 34 H 2.645578 4.612631 5.095260 6.041734 4.138876 35 H 6.409985 4.863133 5.732658 4.903168 6.530399 36 H 6.161579 5.777404 4.325847 6.400545 6.584971 37 H 7.010151 4.625232 5.933991 5.362650 7.595331 38 H 3.695421 5.686348 5.117753 5.629151 3.157131 39 H 4.696113 7.296702 3.367186 7.442492 4.277545 40 H 5.036502 8.496831 2.160048 9.970503 6.306270 41 H 5.777086 9.441140 2.140362 9.855003 5.525631 42 H 1.080579 6.939692 5.170009 8.183414 3.150171 43 H 7.619120 1.079313 9.814885 2.940431 8.493812 44 H 3.135821 8.508936 6.193688 8.515163 1.080719 45 H 9.031034 2.725885 11.340410 2.160181 9.479101 46 H 7.315845 4.032311 8.856805 2.142823 6.987095 47 H 10.750933 5.063622 13.193122 3.402070 10.820598 48 H 9.376377 5.889396 11.147969 3.402579 8.736829 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398621 1.397547 0.000000 31 C 3.716908 3.717379 2.452546 2.452350 1.433598 32 H 6.806139 6.143107 8.073162 7.520612 8.388545 33 H 5.737118 4.932087 6.831304 6.168530 7.019897 34 H 7.075818 6.483972 8.289613 7.789179 8.607634 35 H 6.228337 4.705069 7.171114 5.889995 7.028791 36 H 7.682966 6.378101 8.743822 7.617255 8.718060 37 H 6.505490 5.571014 7.606735 6.820954 7.747107 38 H 6.959826 5.265349 7.809225 6.338678 7.541504 39 H 8.828307 7.042252 9.714183 8.117329 9.400679 40 H 11.134225 10.228513 12.370545 11.558866 12.568272 41 H 11.231744 9.510623 12.167566 10.591850 11.879307 42 H 9.171137 8.481480 10.279339 9.667279 10.508000 43 H 2.911874 4.308466 4.245218 5.306978 5.283365 44 H 9.651322 8.140457 10.355307 8.957710 10.039735 45 H 1.083690 3.397491 2.129128 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144413 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403240 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793604 0.000000 33 H 8.339375 3.261693 0.000000 34 H 9.971715 2.607932 1.776995 0.000000 35 H 8.275549 3.056800 4.260225 4.741852 0.000000 36 H 10.002467 2.497687 4.720017 4.531792 1.773557 37 H 9.062173 2.474140 4.856481 4.875068 1.772129 38 H 8.709825 4.038312 2.607907 3.470402 3.481982 39 H 10.552864 4.316407 4.532598 4.583815 3.554061 40 H 13.930711 4.477540 6.132900 4.634447 6.440800 41 H 13.029257 5.793646 6.596468 6.109985 5.567857 42 H 11.779924 4.913406 3.572574 2.544428 6.844851 43 H 6.622371 5.148459 4.681889 5.396933 5.917506 44 H 11.016848 6.969711 4.771448 5.191000 7.127659 45 H 4.579729 6.834857 5.941115 7.096556 6.686553 46 H 4.594105 5.578114 4.441470 5.976102 3.856658 47 H 2.673828 8.949037 7.719828 9.129386 8.186944 48 H 2.673287 8.049713 6.655060 8.309784 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983772 4.816385 0.000000 39 H 3.172080 4.713900 2.411615 0.000000 40 H 4.945684 6.135940 6.050703 4.946158 0.000000 41 H 4.526609 6.290915 4.766491 2.496800 4.293169 42 H 6.431116 7.187113 4.525686 5.368883 4.686306 43 H 6.811404 5.584011 6.681929 8.357027 9.336742 44 H 7.267908 8.342354 3.680386 4.659988 7.120918 45 H 7.986569 6.708240 7.486690 9.330536 11.168710 46 H 5.554943 4.968882 4.350223 6.025493 9.475615 47 H 9.725747 8.515348 8.840178 10.770713 13.271277 48 H 7.866936 7.239317 6.419476 8.091037 11.901734 41 42 43 44 45 41 H 0.000000 42 H 6.245806 0.000000 43 H 10.485736 7.604725 0.000000 44 H 5.789352 4.165970 9.320117 0.000000 45 H 11.665536 9.217973 2.251051 10.132292 0.000000 46 H 8.494212 7.927762 4.779875 7.380553 4.288990 47 H 13.217120 11.093035 4.694031 11.287877 2.451716 48 H 10.537411 10.067795 6.327542 8.914769 4.951207 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626628 0.0595670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7732724111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 0.000000 0.000003 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2321 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2361 2255. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000936 -0.000003867 -0.000002321 2 9 0.000000592 -0.000002545 -0.000000287 3 9 -0.000000570 0.000001635 0.000000332 4 8 -0.000000216 0.000001799 0.000000682 5 7 -0.000000158 -0.000000741 0.000003215 6 7 -0.000000126 -0.000001014 -0.000001728 7 7 -0.000000274 0.000000864 0.000005006 8 7 -0.000000129 -0.000001193 0.000006332 9 7 -0.000000492 0.000002389 -0.000000852 10 6 -0.000000067 -0.000000287 0.000000310 11 6 0.000000172 -0.000000461 -0.000002073 12 6 0.000000164 -0.000001786 0.000001572 13 6 -0.000000016 0.000000485 0.000000731 14 6 -0.000000313 0.000001463 -0.000002873 15 6 0.000000010 -0.000000435 -0.000002177 16 6 0.000000579 -0.000000633 -0.000000470 17 6 -0.000000469 0.000002334 0.000000685 18 6 0.000001040 -0.000001219 -0.000001495 19 6 -0.000000567 -0.000000515 -0.000000528 20 6 -0.000000513 0.000002728 0.000000645 21 6 0.000000567 -0.000001985 0.000004713 22 6 0.000000480 -0.000002903 -0.000002644 23 6 0.000000162 0.000001241 0.000001152 24 6 -0.000000062 -0.000000679 -0.000001755 25 6 0.000000076 0.000000160 0.000005429 26 6 0.000000167 -0.000001428 -0.000002251 27 6 -0.000000109 0.000001051 -0.000000797 28 6 0.000000280 -0.000000648 -0.000002407 29 6 -0.000000224 0.000002094 -0.000000852 30 6 -0.000000182 0.000000865 -0.000000953 31 6 -0.000000421 0.000001981 -0.000000979 32 1 0.000000345 -0.000001634 -0.000002211 33 1 0.000000217 -0.000001578 0.000001628 34 1 0.000000477 -0.000002689 0.000001284 35 1 -0.000000397 0.000002246 -0.000002802 36 1 -0.000000322 0.000001735 -0.000003153 37 1 0.000000036 0.000000714 -0.000004651 38 1 -0.000000394 0.000001868 0.000001923 39 1 -0.000000786 0.000003361 0.000000867 40 1 0.000000438 -0.000001545 -0.000000229 41 1 -0.000000746 0.000004086 0.000001082 42 1 0.000000577 -0.000003320 0.000004249 43 1 0.000000854 -0.000004334 -0.000002560 44 1 -0.000000543 0.000001523 0.000007116 45 1 0.000000683 -0.000003084 -0.000002507 46 1 -0.000000404 0.000002097 -0.000000875 47 1 0.000000312 -0.000001659 -0.000002175 48 1 -0.000000665 0.000003461 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007116 RMS 0.000001934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000123 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= 8.41D-11 DEPred=-4.84D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.18320437D-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: 0.44945 0.55055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30025 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 -0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90056 -0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 -0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 -0.00000 -0.00000 -0.00000 2.62614 R31 2.04561 -0.00000 -0.00000 0.00000 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0.00000 -3.13982 D115 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 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 0.000031 0.000004 NO Predicted change in Energy=-4.973276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737093 2.564726 2 9 0 -3.544772 -1.107361 1.738461 3 9 0 -7.011351 -1.099614 -1.401400 4 8 0 -0.866046 0.263477 -1.274699 5 7 0 -2.120248 2.042327 0.700325 6 7 0 1.542521 -1.025602 0.240067 7 7 0 -1.828644 2.733620 -0.426337 8 7 0 -3.467565 3.764087 0.718048 9 7 0 8.636024 0.981184 -1.648103 10 6 0 -1.556167 -0.220564 -0.145406 11 6 0 -0.890706 -1.571315 0.260459 12 6 0 -1.423951 0.804099 1.004480 13 6 0 -3.034906 -0.459612 -0.480261 14 6 0 -0.808306 -2.532565 -0.929257 15 6 0 0.475829 -1.395624 0.874102 16 6 0 -3.959173 -0.888790 0.467922 17 6 0 -3.520974 -0.258242 -1.770968 18 6 0 2.648808 -0.981811 1.064796 19 6 0 -5.295038 -1.111713 0.193897 20 6 0 -4.854981 -0.468475 -2.098793 21 6 0 -3.099352 2.671312 1.364265 22 6 0 2.405619 -1.334687 2.360987 23 6 0 -5.718581 -0.891574 -1.105063 24 6 0 3.945434 -0.568352 0.497400 25 6 0 -2.664415 3.753307 -0.371663 26 6 0 5.125012 -0.624049 1.248535 27 6 0 4.006331 -0.107678 -0.821914 28 6 0 6.332190 -0.226166 0.702681 29 6 0 5.208915 0.291835 -1.378933 30 6 0 6.379042 0.235002 -0.616890 31 6 0 7.627752 0.647660 -1.187537 32 1 0 -1.534391 -2.011853 1.025325 33 1 0 -0.367347 1.031230 1.152854 34 1 0 -1.840859 0.414378 1.931291 35 1 0 -0.152133 -2.126622 -1.698682 36 1 0 -1.796705 -2.698739 -1.361680 37 1 0 -0.410334 -3.496121 -0.604039 38 1 0 -1.061905 1.216687 -1.354015 39 1 0 -2.822833 0.065043 -2.532460 40 1 0 -5.975419 -1.444156 0.967254 41 1 0 -5.224040 -0.310132 -3.104690 42 1 0 -3.501604 2.306765 2.298582 43 1 0 3.091889 -1.375296 3.193033 44 1 0 -2.689563 4.510785 -1.142084 45 1 0 5.107726 -0.987276 2.269393 46 1 0 3.094598 -0.066085 -1.404046 47 1 0 7.240165 -0.273752 1.292409 48 1 0 5.246045 0.648943 -2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418641 0.000000 3 F 8.739290 4.677174 0.000000 4 O 4.621157 4.258393 6.295939 0.000000 5 N 5.098859 3.609367 6.181580 2.939057 0.000000 6 N 2.557018 5.304001 8.710260 3.123690 4.799990 7 N 5.965162 4.731235 6.519577 2.783509 1.353620 8 N 7.173640 4.977772 6.380130 4.795125 2.186329 9 N 9.344852 12.814158 15.787050 9.536450 11.060675 10 C 3.868217 2.879221 5.666505 1.409208 2.480751 11 C 2.833560 3.073078 6.359762 2.392442 3.842352 12 C 3.690272 2.947930 6.374278 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913775 14 C 3.907560 4.078746 6.383889 2.817892 5.030544 15 C 1.746420 4.122553 7.830926 3.028299 4.311534 16 C 5.224228 1.354168 3.585332 3.732543 3.468011 17 C 6.263107 3.610770 3.609324 2.750839 3.655399 18 C 2.534896 6.231374 9.970691 4.402065 5.658811 19 C 6.523380 2.334337 2.343256 4.864555 4.503746 20 C 7.400923 4.104795 2.352578 4.138415 4.649511 21 C 5.974336 3.823191 6.096927 4.213011 1.339807 22 C 1.715954 5.987184 10.143478 5.145497 5.886042 23 C 7.484976 3.585755 1.342516 4.990994 4.981486 24 C 3.981276 7.611435 11.132781 5.194479 6.606763 25 C 7.101066 5.371569 6.595987 4.028464 2.091107 26 C 4.702330 8.697056 12.431397 6.561036 7.739760 27 C 4.972724 8.035798 11.077412 4.907426 6.668936 28 C 6.075434 9.970142 13.536623 7.480935 8.751559 29 C 6.288949 9.396964 12.299249 6.075921 7.816916 30 C 6.760022 10.287453 13.479587 7.274945 8.788595 31 C 8.189623 11.681903 14.744560 8.502929 10.026596 32 H 2.768342 2.316959 6.059560 3.303623 4.109164 33 H 3.302343 3.874602 7.430175 2.594448 2.073587 34 H 3.426754 2.292639 6.335060 3.354312 2.059989 35 H 4.375184 4.935873 6.942046 2.530218 5.197004 36 H 4.777778 3.898602 5.454476 3.106190 5.180179 37 H 3.805475 4.584560 7.067706 3.846042 5.941345 38 H 5.231096 4.596655 6.384622 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334599 3.854112 40 H 6.918747 2.572204 2.608139 5.835071 5.204724 41 H 8.358691 5.187642 2.592095 4.761303 5.444789 42 H 5.873653 3.460037 6.132831 4.887692 2.128966 43 H 2.451548 6.799474 11.102265 6.189625 6.712683 44 H 8.037851 6.371224 7.086725 4.624114 3.132391 45 H 4.431611 8.669604 12.663308 7.057686 7.992752 46 H 4.903115 7.418952 10.158661 3.976436 6.005697 47 H 6.773650 10.826298 14.527366 8.519936 9.660855 48 H 7.111389 9.874366 12.421819 6.227048 8.113303 6 7 8 9 10 6 N 0.000000 7 N 5.093192 0.000000 8 N 6.947702 2.248898 0.000000 9 N 7.609873 10.680497 12.642789 0.000000 10 C 3.224678 2.979995 4.502937 10.372226 0.000000 11 C 2.493755 4.459135 5.942736 10.045718 1.559517 12 C 3.568206 2.435994 3.608315 10.405319 1.545851 13 C 4.668197 3.413899 4.411663 11.817376 1.534908 14 C 3.027316 5.387646 7.030868 10.102403 2.553246 15 C 1.294894 4.904324 6.495947 8.865637 2.559135 16 C 5.508110 4.296593 4.685457 12.907879 2.568488 17 C 5.502008 3.690969 4.730452 12.220633 2.550360 18 C 1.380567 6.006286 7.749439 6.860023 4.441385 19 C 6.838257 5.214131 5.233337 14.207311 3.858552 20 C 6.834375 4.712668 5.270113 13.576150 3.841790 21 C 6.039701 2.196551 1.321868 12.233150 3.608805 22 C 2.310578 6.499944 7.949279 7.762346 4.818612 23 C 7.385862 5.360440 5.483246 14.486435 4.323990 24 C 2.459530 6.715376 8.589020 5.385711 5.549934 25 C 6.396132 1.319570 1.353749 11.705294 4.131714 26 C 3.743327 7.901422 9.662792 4.826437 6.836960 27 C 2.835621 6.502029 8.556937 4.827242 5.604623 28 C 4.877913 8.754098 10.581000 3.505928 7.933818 29 C 4.218915 7.509793 9.577848 3.506099 6.895686 30 C 5.071038 8.581696 10.544770 2.591169 7.962247 31 C 6.470541 9.713603 11.681158 1.157571 9.283546 32 H 3.325163 4.971260 6.098612 10.933565 2.140047 33 H 2.951497 2.743604 4.155589 9.429133 2.160037 34 H 4.047351 3.307181 3.916463 11.085956 2.190176 35 H 2.800508 5.296367 7.178658 9.321626 2.831437 36 H 4.063916 5.512387 6.991793 11.066422 2.771016 37 H 3.260310 6.391624 7.987816 10.147557 3.500365 38 H 3.788403 1.936379 4.070614 9.705245 1.941835 39 H 5.285143 3.541959 4.966327 11.529389 2.717360 40 H 7.564616 6.049103 5.785951 15.040500 4.718577 41 H 7.581929 5.288357 5.856432 13.996090 4.713669 42 H 6.386341 3.225862 2.150125 12.831816 4.018108 43 H 3.353033 7.361703 8.692828 7.728326 5.838065 44 H 7.104397 2.100426 2.150102 11.873629 4.966248 45 H 4.102477 8.320172 9.925611 5.627655 7.129276 46 H 2.456160 5.747397 7.888947 5.644798 4.820545 47 H 5.842589 9.707815 11.458164 3.488538 8.913226 48 H 4.847530 7.635361 9.765412 3.488565 7.219176 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905340 3.075140 0.000000 15 C 1.508258 2.909457 3.877587 2.488723 0.000000 16 C 3.150297 3.095338 1.391945 3.818647 4.482310 17 C 3.573397 3.637195 1.393821 3.638625 4.925898 18 C 3.677313 4.447525 5.913079 4.281673 2.220235 19 C 4.428748 4.394621 2.447022 4.838498 5.817748 20 C 4.743184 4.798095 2.435651 4.690827 6.173754 21 C 4.908807 2.534344 3.634434 6.131025 5.437108 22 C 3.915861 4.591309 6.199819 4.752886 2.436930 23 C 5.063110 5.076350 2.789100 5.180209 6.522414 24 C 4.944727 5.565163 7.049312 5.337745 3.586703 25 C 5.647763 3.482865 4.230572 6.577860 6.158292 26 C 6.169479 6.707316 8.342664 6.602232 4.727624 27 C 5.224437 5.801294 7.058301 5.391876 4.123072 28 C 7.360382 7.830087 9.444382 7.679152 5.974444 29 C 6.585158 7.066681 8.326636 6.662311 5.506886 30 C 7.541999 7.989957 9.440528 7.708110 6.303167 31 C 8.921024 9.314652 10.743304 9.019291 7.718508 32 H 1.092440 2.818194 2.632069 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150935 2.584234 34 H 2.763593 1.088427 2.829344 4.234781 3.124228 35 H 2.166123 4.184941 3.545963 1.089664 2.747346 36 H 2.173305 4.243529 2.706240 1.091575 3.444016 37 H 2.164022 4.701771 4.015482 1.092057 2.717034 38 H 3.226266 2.421530 2.732427 3.781749 3.762087 39 H 3.769772 3.874664 2.128794 3.657342 4.961793 40 H 5.135176 5.076602 3.422168 5.610743 6.452103 41 H 5.629618 5.706792 3.420859 5.400965 7.035452 42 H 5.100023 2.872167 3.948748 6.410297 5.617543 43 H 4.949695 5.471045 7.202027 5.791723 3.495944 44 H 6.495764 4.466434 5.026143 7.293367 6.997884 45 H 6.352803 6.889981 8.610545 6.900631 4.854694 46 H 4.573723 5.193795 6.211205 4.641294 3.716932 47 H 8.298172 8.735649 10.428518 8.649619 6.869484 48 H 7.048104 7.490944 8.572897 6.996065 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366905 0.000000 18 C 6.635535 6.828713 0.000000 19 C 1.381782 2.781440 7.992498 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770550 4.311581 6.817355 4.527921 4.993321 22 C 6.655305 7.304539 1.365202 8.002882 8.564827 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911154 7.809539 1.474491 9.261408 9.175919 25 C 4.891867 4.334082 7.260516 5.559537 5.060138 26 C 9.121505 9.165386 2.508653 10.484633 10.527538 27 C 8.106976 7.588392 2.483274 9.410389 8.960103 28 C 10.315344 10.158977 3.777490 11.671996 11.535153 29 C 9.426483 8.755983 3.761400 10.713392 10.118214 30 C 10.455544 9.979253 4.268880 11.779438 11.353157 31 C 11.805001 11.200676 5.702461 13.114963 12.565618 32 H 2.729750 3.852391 4.308329 3.955249 4.813361 33 H 4.129990 4.489636 3.627296 5.458383 5.741182 34 H 2.885645 4.120913 4.780928 4.156783 5.109396 35 H 4.551917 3.852942 4.097886 5.573273 5.002631 36 H 3.361492 3.016065 5.347730 4.144491 3.856224 37 H 4.532277 4.639146 4.297106 5.493855 5.581740 38 H 4.018289 2.897634 4.945041 5.073154 4.216857 39 H 3.347142 1.082491 6.631365 3.863881 2.145305 40 H 2.150119 3.863748 8.637162 1.082366 3.407048 41 H 3.833835 2.163779 8.934064 3.395327 1.083100 42 H 3.711099 4.810496 7.082692 4.396828 5.373127 43 H 7.574984 8.343804 2.209195 8.910939 9.590541 44 H 5.775763 4.881634 7.971018 6.339229 5.513379 45 H 9.244655 9.555651 2.738131 10.608519 10.890625 46 H 7.344167 6.628525 2.670667 8.604229 7.990018 47 H 11.246475 11.188683 4.651205 12.611115 12.563069 48 H 9.763952 8.836362 4.628265 10.997768 10.167154 21 22 23 24 25 21 C 0.000000 22 C 6.880857 0.000000 23 C 5.064790 8.843782 0.000000 24 C 7.802300 2.535992 9.801303 0.000000 25 C 2.091251 7.685070 5.607203 7.944942 0.000000 26 C 8.860754 3.022855 11.099302 1.399540 9.080830 27 C 7.936806 3.768115 9.760563 1.398756 7.720673 28 C 9.888734 4.404175 12.203762 2.419884 9.895925 29 C 9.067213 4.948843 10.994800 2.420110 8.659429 30 C 9.985015 5.207664 12.159769 2.794542 9.706839 31 C 11.210603 6.617583 13.435053 4.228140 10.781438 32 H 4.949345 4.215000 4.827114 5.691299 6.038676 33 H 3.193496 3.840116 6.118094 4.646328 3.874323 34 H 2.645576 4.612640 5.095261 6.041771 4.138876 35 H 6.409985 4.863144 5.732633 4.903166 6.530399 36 H 6.161584 5.777406 4.325831 6.400538 6.584979 37 H 7.010155 4.625232 5.933986 5.362622 7.595334 38 H 3.695426 5.686341 5.117751 5.629169 3.157134 39 H 4.696122 7.296696 3.367186 7.442491 4.277549 40 H 5.036512 8.496839 2.160048 9.970512 6.306272 41 H 5.777098 9.441135 2.140363 9.854998 5.525636 42 H 1.080579 6.939693 5.170025 8.183454 3.150172 43 H 7.619114 1.079313 9.814887 2.940431 8.493802 44 H 3.135821 8.508932 6.193691 8.515205 1.080719 45 H 9.031094 2.725888 11.340416 2.160181 9.479161 46 H 7.315867 4.032309 8.856803 2.142823 6.987117 47 H 10.751008 5.063623 13.193130 3.402070 10.820677 48 H 9.376423 5.889394 11.147969 3.402579 8.736880 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520612 8.388543 33 H 5.737169 4.932127 6.831362 6.168577 7.019952 34 H 7.075864 6.484005 8.289663 7.789218 8.607681 35 H 6.228328 4.705070 7.171103 5.889992 7.028783 36 H 7.682951 6.378101 8.743806 7.617253 8.718049 37 H 6.505450 5.570992 7.606691 6.820926 7.747068 38 H 6.959851 5.265367 7.809255 6.338703 7.541535 39 H 8.828307 7.042250 9.714185 8.117329 9.400680 40 H 11.134238 10.228520 12.370559 11.558874 12.568284 41 H 11.231741 9.510616 12.167563 10.591844 11.879303 42 H 9.171192 8.481516 10.279404 9.667326 10.508060 43 H 2.911877 4.308463 4.245221 5.306976 5.283364 44 H 9.651381 8.140498 10.355380 8.957767 10.039808 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339434 3.261688 0.000000 34 H 9.971766 2.607929 1.776995 0.000000 35 H 8.275538 3.056800 4.260235 4.741854 0.000000 36 H 10.002455 2.497682 4.720023 4.531789 1.773557 37 H 9.062131 2.474143 4.856483 4.875070 1.772129 38 H 8.709859 4.038313 2.607910 3.470405 3.481981 39 H 10.552866 4.316413 4.532600 4.583818 3.554043 40 H 13.930724 4.477542 6.132899 4.634447 6.440779 41 H 13.029252 5.793651 6.596469 6.109986 5.567830 42 H 11.779992 4.913407 3.572569 2.544426 6.844852 43 H 6.622371 5.148459 4.681881 5.396937 5.917520 44 H 11.016932 6.969713 4.771449 5.191000 7.127659 45 H 4.579729 6.834850 5.941166 7.096604 6.686542 46 H 4.594104 5.578118 4.441498 5.976124 3.856668 47 H 2.673828 8.949031 7.719889 9.129441 8.186930 48 H 2.673286 8.049715 6.655103 8.309820 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983786 4.816386 0.000000 39 H 3.172090 4.713900 2.411614 0.000000 40 H 4.945661 6.135935 6.050702 4.946158 0.000000 41 H 4.526605 6.290910 4.766488 2.496798 4.293169 42 H 6.431117 7.187117 4.525690 5.368894 4.686320 43 H 6.811407 5.584015 6.681918 8.357020 9.336750 44 H 7.267919 8.342357 3.680389 4.659992 7.120918 45 H 7.986549 6.708196 7.486714 9.330538 11.168724 46 H 5.554953 4.968874 4.350233 6.025487 9.475618 47 H 9.725727 8.515298 8.840211 10.770716 13.271293 48 H 7.866938 7.239294 6.419500 8.091035 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245822 0.000000 43 H 10.485731 7.604720 0.000000 44 H 5.789356 4.165970 9.320106 0.000000 45 H 11.665534 9.218032 2.251059 10.132352 0.000000 46 H 8.494203 7.927783 4.779872 7.380574 4.288990 47 H 13.217118 11.093108 4.694034 11.287960 2.451716 48 H 10.537403 10.067838 6.327539 8.914822 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720282773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1641 1444. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000786 -0.000003514 -0.000002470 2 9 0.000000504 -0.000002529 -0.000000483 3 9 -0.000000372 0.000001667 0.000000453 4 8 -0.000000280 0.000001758 0.000000713 5 7 0.000000166 -0.000001077 0.000003497 6 7 -0.000000008 -0.000000261 -0.000001738 7 7 -0.000000199 0.000000467 0.000004416 8 7 0.000000071 -0.000001162 0.000006208 9 7 -0.000000483 0.000002508 -0.000000828 10 6 -0.000000120 0.000000130 0.000000222 11 6 0.000000144 -0.000000433 -0.000001793 12 6 0.000000224 -0.000001465 0.000001604 13 6 -0.000000183 0.000000501 0.000000361 14 6 -0.000000174 0.000001228 -0.000003137 15 6 0.000000267 -0.000001272 -0.000001955 16 6 0.000000193 -0.000000767 -0.000000134 17 6 -0.000000443 0.000002293 0.000000745 18 6 0.000000413 -0.000001457 -0.000001801 19 6 0.000000128 -0.000000463 0.000000003 20 6 -0.000000531 0.000002714 0.000000752 21 6 0.000000260 -0.000002022 0.000004621 22 6 0.000000649 -0.000003212 -0.000002374 23 6 -0.000000226 0.000001301 0.000000475 24 6 0.000000159 -0.000000582 -0.000001706 25 6 -0.000000230 0.000000461 0.000005987 26 6 0.000000379 -0.000001593 -0.000002088 27 6 -0.000000209 0.000001258 -0.000001143 28 6 0.000000179 -0.000000808 -0.000001846 29 6 -0.000000400 0.000002030 -0.000000896 30 6 -0.000000154 0.000001021 -0.000001261 31 6 -0.000000311 0.000001863 -0.000001035 32 1 0.000000350 -0.000001487 -0.000002238 33 1 0.000000284 -0.000001638 0.000001630 34 1 0.000000503 -0.000002731 0.000001187 35 1 -0.000000381 0.000002303 -0.000002775 36 1 -0.000000273 0.000001789 -0.000003109 37 1 -0.000000045 0.000000794 -0.000004587 38 1 -0.000000405 0.000001786 0.000002062 39 1 -0.000000686 0.000003365 0.000000962 40 1 0.000000309 -0.000001551 -0.000000265 41 1 -0.000000819 0.000004079 0.000001078 42 1 0.000000555 -0.000003299 0.000004224 43 1 0.000000889 -0.000004326 -0.000002615 44 1 -0.000000449 0.000001450 0.000007062 45 1 0.000000640 -0.000002978 -0.000002607 46 1 -0.000000365 0.000001995 -0.000000806 47 1 0.000000355 -0.000001572 -0.000002178 48 1 -0.000000660 0.000003440 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007062 RMS 0.000001921 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 0.000000019 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= -5.14D-11 DEPred=-4.97D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.39812201D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861350D-03 Skip linear search -- no minimum in search direction. 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 3.30026 0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62614 -0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 -0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 -0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 -0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 -0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 -0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 -0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12601 0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 -0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 -0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 -0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 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-0.00713 D29 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D30 -0.91608 -0.00000 0.00000 -0.00000 -0.00000 -0.91608 D31 1.25362 -0.00000 0.00000 -0.00000 -0.00000 1.25362 D32 -2.98164 -0.00000 0.00000 -0.00000 -0.00000 -2.98164 D33 -2.98549 -0.00000 0.00000 -0.00000 -0.00000 -2.98549 D34 -0.81579 -0.00000 0.00000 -0.00000 -0.00000 -0.81579 D35 1.23214 -0.00000 0.00000 -0.00000 -0.00000 1.23214 D36 1.17731 -0.00000 0.00000 -0.00000 -0.00000 1.17731 D37 -2.93618 -0.00000 0.00000 -0.00000 -0.00000 -2.93618 D38 -0.88825 -0.00000 0.00000 -0.00000 -0.00000 -0.88825 D39 1.16604 0.00000 0.00000 0.00000 0.00000 1.16604 D40 -0.92014 0.00000 0.00000 0.00000 0.00000 -0.92014 D41 -3.02202 -0.00000 0.00000 0.00000 0.00000 -3.02202 D42 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D43 1.13016 0.00000 0.00000 0.00000 0.00000 1.13016 D44 -0.97173 0.00000 0.00000 0.00000 0.00000 -0.97173 D45 -0.95595 0.00000 0.00000 0.00000 0.00000 -0.95595 D46 -3.04213 -0.00000 0.00000 0.00000 0.00000 -3.04213 D47 1.13917 -0.00000 0.00000 0.00000 0.00000 1.13917 D48 -3.09707 0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04883 0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12767 -0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 -0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15568 0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 0.00000 0.00000 -0.00000 -0.00000 1.12582 D55 -0.97757 0.00000 0.00000 -0.00000 -0.00000 -0.97757 D56 -3.06613 0.00000 0.00000 -0.00000 -0.00000 -3.06613 D57 -1.07460 -0.00000 0.00000 -0.00000 -0.00000 -1.07461 D58 3.10519 -0.00000 0.00000 -0.00000 -0.00000 3.10518 D59 1.01663 -0.00000 0.00000 -0.00000 -0.00000 1.01663 D60 -3.11870 -0.00000 0.00000 -0.00000 -0.00000 -3.11870 D61 1.06109 -0.00000 0.00000 -0.00000 -0.00000 1.06109 D62 -1.02747 -0.00000 0.00000 -0.00000 -0.00000 -1.02747 D63 1.94311 -0.00000 0.00000 0.00000 0.00000 1.94312 D64 -1.22959 -0.00000 0.00000 0.00000 0.00000 -1.22959 D65 -2.15643 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-0.00000 3.13267 D84 -0.00758 -0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D86 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13402 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03543 -0.00000 0.00000 -0.00000 -0.00000 -3.03543 D90 0.10677 -0.00000 0.00000 -0.00000 -0.00000 0.10677 D91 0.11097 -0.00000 0.00000 -0.00000 -0.00000 0.11097 D92 -3.03002 -0.00000 0.00000 -0.00000 -0.00000 -3.03002 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 -0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00614 -0.00000 0.00000 0.00000 0.00000 -0.00614 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.061421D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737095 2.564727 2 9 0 -3.544772 -1.107358 1.738462 3 9 0 -7.011350 -1.099613 -1.401402 4 8 0 -0.866045 0.263478 -1.274698 5 7 0 -2.120249 2.042327 0.700326 6 7 0 1.542522 -1.025601 0.240068 7 7 0 -1.828644 2.733622 -0.426335 8 7 0 -3.467572 3.764083 0.718046 9 7 0 8.636024 0.981183 -1.648104 10 6 0 -1.556167 -0.220563 -0.145405 11 6 0 -0.890706 -1.571314 0.260460 12 6 0 -1.423951 0.804100 1.004482 13 6 0 -3.034906 -0.459611 -0.480261 14 6 0 -0.808306 -2.532564 -0.929255 15 6 0 0.475829 -1.395623 0.874103 16 6 0 -3.959172 -0.888788 0.467922 17 6 0 -3.520973 -0.258241 -1.770968 18 6 0 2.648809 -0.981811 1.064796 19 6 0 -5.295037 -1.111711 0.193896 20 6 0 -4.854979 -0.468475 -2.098793 21 6 0 -3.099357 2.671309 1.364263 22 6 0 2.405620 -1.334689 2.360987 23 6 0 -5.718580 -0.891573 -1.105064 24 6 0 3.945435 -0.568352 0.497400 25 6 0 -2.664419 3.753306 -0.371663 26 6 0 5.125013 -0.624050 1.248535 27 6 0 4.006332 -0.107679 -0.821914 28 6 0 6.332191 -0.226167 0.702681 29 6 0 5.208915 0.291834 -1.378934 30 6 0 6.379042 0.235001 -0.616890 31 6 0 7.627753 0.647660 -1.187538 32 1 0 -1.534391 -2.011852 1.025326 33 1 0 -0.367347 1.031232 1.152854 34 1 0 -1.840859 0.414379 1.931292 35 1 0 -0.152133 -2.126621 -1.698681 36 1 0 -1.796705 -2.698738 -1.361679 37 1 0 -0.410334 -3.496120 -0.604038 38 1 0 -1.061904 1.216689 -1.354014 39 1 0 -2.822831 0.065043 -2.532461 40 1 0 -5.975419 -1.444153 0.967253 41 1 0 -5.224038 -0.310133 -3.104691 42 1 0 -3.501610 2.306760 2.298580 43 1 0 3.091891 -1.375300 3.193032 44 1 0 -2.689567 4.510784 -1.142084 45 1 0 5.107727 -0.987277 2.269393 46 1 0 3.094598 -0.066086 -1.404046 47 1 0 7.240166 -0.273752 1.292408 48 1 0 5.246045 0.648942 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739291 4.677174 0.000000 4 O 4.621157 4.258392 6.295939 0.000000 5 N 5.098861 3.609364 6.181579 2.939057 0.000000 6 N 2.557018 5.304001 8.710259 3.123689 4.799991 7 N 5.965165 4.731232 6.519577 2.783510 1.353620 8 N 7.173643 4.977765 6.380122 4.795123 2.186329 9 N 9.344852 12.814158 15.787048 9.536448 11.060677 10 C 3.868218 2.879220 5.666505 1.409208 2.480751 11 C 2.833560 3.073079 6.359762 2.392443 3.842351 12 C 3.690274 2.947928 6.374278 2.407943 1.452773 13 C 5.022895 2.366911 4.131611 2.420320 2.913773 14 C 3.907559 4.078747 6.383888 2.817893 5.030543 15 C 1.746420 4.122554 7.830926 3.028298 4.311534 16 C 5.224230 1.354168 3.585332 3.732543 3.468009 17 C 6.263108 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231375 9.970691 4.402065 5.658813 19 C 6.523381 2.334337 2.343256 4.864555 4.503744 20 C 7.400924 4.104795 2.352579 4.138416 4.649510 21 C 5.974339 3.823184 6.096920 4.213009 1.339807 22 C 1.715954 5.987185 10.143478 5.145497 5.886045 23 C 7.484977 3.585755 1.342516 4.990994 4.981485 24 C 3.981276 7.611436 11.132781 5.194478 6.606765 25 C 7.101069 5.371564 6.595983 4.028464 2.091107 26 C 4.702330 8.697056 12.431397 6.561035 7.739762 27 C 4.972724 8.035798 11.077411 4.907425 6.668938 28 C 6.075434 9.970143 13.536623 7.480934 8.751561 29 C 6.288949 9.396964 12.299248 6.075920 7.816918 30 C 6.760022 10.287454 13.479586 7.274944 8.788597 31 C 8.189623 11.681904 14.744559 8.502928 10.026598 32 H 2.768342 2.316960 6.059560 3.303623 4.109163 33 H 3.302346 3.874601 7.430175 2.594447 2.073587 34 H 3.426756 2.292637 6.335061 3.354312 2.059989 35 H 4.375183 4.935873 6.942044 2.530219 5.197004 36 H 4.777777 3.898602 5.454475 3.106191 5.180178 37 H 3.805473 4.584560 7.067704 3.846042 5.941345 38 H 5.231098 4.596654 6.384623 0.976351 2.453994 39 H 6.480292 4.487371 4.492150 2.334600 3.854113 40 H 6.918748 2.572204 2.608139 5.835071 5.204721 41 H 8.358691 5.187642 2.592095 4.761303 5.444790 42 H 5.873656 3.460028 6.132823 4.887691 2.128966 43 H 2.451548 6.799476 11.102265 6.189625 6.712687 44 H 8.037854 6.371219 7.086721 4.624113 3.132391 45 H 4.431611 8.669605 12.663308 7.057685 7.992754 46 H 4.903115 7.418952 10.158660 3.976435 6.005699 47 H 6.773650 10.826299 14.527366 8.519935 9.660857 48 H 7.111389 9.874366 12.421818 6.227047 8.113305 6 7 8 9 10 6 N 0.000000 7 N 5.093192 0.000000 8 N 6.947703 2.248898 0.000000 9 N 7.609873 10.680499 12.642794 0.000000 10 C 3.224677 2.979995 4.502935 10.372225 0.000000 11 C 2.493755 4.459135 5.942734 10.045718 1.559517 12 C 3.568206 2.435994 3.608315 10.405319 1.545850 13 C 4.668196 3.413899 4.411658 11.817375 1.534908 14 C 3.027316 5.387646 7.030865 10.102403 2.553246 15 C 1.294894 4.904325 6.495948 8.865637 2.559135 16 C 5.508109 4.296591 4.685450 12.907879 2.568488 17 C 5.502007 3.690970 4.730448 12.220632 2.550360 18 C 1.380567 6.006288 7.749443 6.860023 4.441385 19 C 6.838257 5.214130 5.233328 14.207310 3.858552 20 C 6.834374 4.712668 5.270107 13.576148 3.841790 21 C 6.039701 2.196551 1.321868 12.233154 3.608803 22 C 2.310578 6.499947 7.949285 7.762346 4.818613 23 C 7.385861 5.360439 5.483238 14.486434 4.323990 24 C 2.459530 6.715378 8.589025 5.385711 5.549934 25 C 6.396133 1.319570 1.353749 11.705297 4.131713 26 C 3.743327 7.901423 9.662797 4.826437 6.836961 27 C 2.835621 6.502031 8.556942 4.827242 5.604623 28 C 4.877913 8.754099 10.581006 3.505928 7.933818 29 C 4.218915 7.509795 9.577853 3.506099 6.895685 30 C 5.071038 8.581697 10.544775 2.591169 7.962247 31 C 6.470541 9.713604 11.681163 1.157571 9.283546 32 H 3.325163 4.971259 6.098609 10.933565 2.140047 33 H 2.951498 2.743603 4.155590 9.429134 2.160037 34 H 4.047350 3.307180 3.916463 11.085956 2.190176 35 H 2.800508 5.296368 7.178656 9.321627 2.831437 36 H 4.063916 5.512388 6.991789 11.066423 2.771017 37 H 3.260311 6.391625 7.987814 10.147557 3.500365 38 H 3.788402 1.936379 4.070613 9.705244 1.941835 39 H 5.285141 3.541961 4.966324 11.529387 2.717360 40 H 7.564615 6.049101 5.785941 15.040499 4.718577 41 H 7.581928 5.288359 5.856426 13.996088 4.713669 42 H 6.386342 3.225862 2.150125 12.831821 4.018105 43 H 3.353033 7.361706 8.692835 7.728326 5.838066 44 H 7.104398 2.100426 2.150102 11.873633 4.966247 45 H 4.102477 8.320173 9.925616 5.627655 7.129276 46 H 2.456160 5.747399 7.888951 5.644798 4.820545 47 H 5.842589 9.707816 11.458170 3.488538 8.913226 48 H 4.847530 7.635363 9.765417 3.488565 7.219176 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075139 0.000000 15 C 1.508258 2.909458 3.877587 2.488722 0.000000 16 C 3.150297 3.095337 1.391945 3.818647 4.482310 17 C 3.573397 3.637195 1.393821 3.638624 4.925897 18 C 3.677313 4.447526 5.913079 4.281672 2.220235 19 C 4.428747 4.394621 2.447022 4.838497 5.817748 20 C 4.743184 4.798095 2.435651 4.690826 6.173754 21 C 4.908805 2.534344 3.634429 6.131022 5.437109 22 C 3.915861 4.591312 6.199820 4.752885 2.436930 23 C 5.063109 5.076350 2.789100 5.180208 6.522414 24 C 4.944727 5.565165 7.049312 5.337745 3.586704 25 C 5.647762 3.482865 4.230570 6.577859 6.158292 26 C 6.169479 6.707317 8.342664 6.602232 4.727625 27 C 5.224437 5.801295 7.058300 5.391876 4.123072 28 C 7.360382 7.830088 9.444382 7.679152 5.974444 29 C 6.585158 7.066682 8.326636 6.662311 5.506886 30 C 7.541999 7.989958 9.440528 7.708110 6.303167 31 C 8.921024 9.314653 10.743303 9.019291 7.718509 32 H 1.092440 2.818194 2.632069 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150936 2.584236 34 H 2.763593 1.088427 2.829345 4.234781 3.124228 35 H 2.166123 4.184941 3.545963 1.089664 2.747347 36 H 2.173305 4.243529 2.706239 1.091575 3.444015 37 H 2.164022 4.701771 4.015481 1.092057 2.717034 38 H 3.226266 2.421530 2.732428 3.781750 3.762088 39 H 3.769771 3.874665 2.128794 3.657341 4.961792 40 H 5.135176 5.076602 3.422168 5.610743 6.452103 41 H 5.629617 5.706792 3.420859 5.400964 7.035452 42 H 5.100021 2.872167 3.948743 6.410294 5.617544 43 H 4.949695 5.471048 7.202028 5.791722 3.495944 44 H 6.495764 4.466434 5.026141 7.293366 6.997885 45 H 6.352803 6.889982 8.610545 6.900631 4.854694 46 H 4.573723 5.193796 6.211205 4.641293 3.716932 47 H 8.298172 8.735650 10.428518 8.649619 6.869485 48 H 7.048104 7.490945 8.572896 6.996065 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635535 6.828713 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159574 2.421535 0.000000 21 C 3.770543 4.311577 6.817359 4.527914 4.993316 22 C 6.655307 7.304539 1.365202 8.002883 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382866 24 C 7.911154 7.809539 1.474491 9.261408 9.175918 25 C 4.891863 4.334080 7.260519 5.559532 5.060135 26 C 9.121506 9.165385 2.508653 10.484633 10.527538 27 C 8.106976 7.588391 2.483274 9.410389 8.960102 28 C 10.315345 10.158976 3.777490 11.671996 11.535152 29 C 9.426482 8.755982 3.761400 10.713391 10.118213 30 C 10.455544 9.979252 4.268880 11.779437 11.353156 31 C 11.805001 11.200675 5.702461 13.114963 12.565617 32 H 2.729750 3.852391 4.308330 3.955249 4.813361 33 H 4.129990 4.489636 3.627298 5.458382 5.741182 34 H 2.885645 4.120914 4.780929 4.156783 5.109397 35 H 4.551917 3.852940 4.097886 5.573272 5.002629 36 H 3.361491 3.016064 5.347730 4.144490 3.856222 37 H 4.532277 4.639144 4.297105 5.493855 5.581738 38 H 4.018289 2.897635 4.945041 5.073154 4.216858 39 H 3.347142 1.082491 6.631365 3.863881 2.145305 40 H 2.150119 3.863748 8.637162 1.082366 3.407048 41 H 3.833835 2.163779 8.934063 3.395327 1.083100 42 H 3.711091 4.810491 7.082696 4.396819 5.373121 43 H 7.574986 8.343805 2.209195 8.910941 9.590542 44 H 5.775759 4.881632 7.971021 6.339224 5.513377 45 H 9.244656 9.555651 2.738131 10.608519 10.890625 46 H 7.344167 6.628524 2.670667 8.604228 7.990017 47 H 11.246476 11.188682 4.651205 12.611115 12.563068 48 H 9.763952 8.836361 4.628265 10.997767 10.167153 21 22 23 24 25 21 C 0.000000 22 C 6.880861 0.000000 23 C 5.064783 8.843783 0.000000 24 C 7.802304 2.535992 9.801303 0.000000 25 C 2.091251 7.685074 5.607199 7.944946 0.000000 26 C 8.860759 3.022855 11.099302 1.399540 9.080833 27 C 7.936810 3.768115 9.760562 1.398756 7.720676 28 C 9.888739 4.404175 12.203761 2.419884 9.895929 29 C 9.067217 4.948843 10.994799 2.420110 8.659433 30 C 9.985020 5.207664 12.159768 2.794542 9.706843 31 C 11.210608 6.617583 13.435053 4.228140 10.781442 32 H 4.949342 4.215000 4.827114 5.691299 6.038674 33 H 3.193497 3.840119 6.118094 4.646329 3.874323 34 H 2.645576 4.612641 5.095262 6.041771 4.138875 35 H 6.409983 4.863143 5.732631 4.903166 6.530398 36 H 6.161580 5.777405 4.325829 6.400538 6.584978 37 H 7.010152 4.625230 5.933985 5.362621 7.595333 38 H 3.695425 5.686342 5.117751 5.629169 3.157134 39 H 4.696120 7.296696 3.367186 7.442490 4.277549 40 H 5.036503 8.496840 2.160048 9.970512 6.306266 41 H 5.777094 9.441135 2.140363 9.854997 5.525634 42 H 1.080579 6.939699 5.170017 8.183459 3.150172 43 H 7.619120 1.079313 9.814888 2.940431 8.493807 44 H 3.135821 8.508936 6.193686 8.515208 1.080719 45 H 9.031098 2.725888 11.340416 2.160181 9.479164 46 H 7.315870 4.032310 8.856802 2.142823 6.987120 47 H 10.751013 5.063623 13.193130 3.402070 10.820681 48 H 9.376427 5.889394 11.147968 3.402579 8.736884 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143108 8.073158 7.520612 8.388543 33 H 5.737171 4.932129 6.831363 6.168579 7.019954 34 H 7.075865 6.484005 8.289664 7.789219 8.607682 35 H 6.228329 4.705070 7.171103 5.889992 7.028783 36 H 7.682951 6.378101 8.743806 7.617252 8.718049 37 H 6.505450 5.570991 7.606691 6.820925 7.747068 38 H 6.959850 5.265367 7.809255 6.338702 7.541534 39 H 8.828307 7.042248 9.714184 8.117327 9.400679 40 H 11.134239 10.228520 12.370559 11.558874 12.568284 41 H 11.231740 9.510614 12.167562 10.591842 11.879301 42 H 9.171198 8.481520 10.279409 9.667331 10.508066 43 H 2.911877 4.308463 4.245221 5.306976 5.283364 44 H 9.651385 8.140501 10.355384 8.957771 10.039812 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339435 3.261689 0.000000 34 H 9.971766 2.607928 1.776995 0.000000 35 H 8.275538 3.056800 4.260236 4.741854 0.000000 36 H 10.002455 2.497682 4.720023 4.531788 1.773557 37 H 9.062131 2.474143 4.856484 4.875070 1.772129 38 H 8.709859 4.038314 2.607910 3.470405 3.481982 39 H 10.552865 4.316412 4.532601 4.583819 3.554041 40 H 13.930724 4.477542 6.132898 4.634447 6.440778 41 H 13.029250 5.793650 6.596469 6.109988 5.567828 42 H 11.779998 4.913403 3.572571 2.544426 6.844849 43 H 6.622371 5.148459 4.681885 5.396940 5.917519 44 H 11.016936 6.969711 4.771449 5.191000 7.127659 45 H 4.579729 6.834851 5.941167 7.096604 6.686542 46 H 4.594104 5.578118 4.441499 5.976125 3.856667 47 H 2.673828 8.949032 7.719890 9.129442 8.186930 48 H 2.673286 8.049715 6.655104 8.309820 6.110496 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983787 4.816386 0.000000 39 H 3.172089 4.713899 2.411615 0.000000 40 H 4.945660 6.135935 6.050701 4.946158 0.000000 41 H 4.526603 6.290908 4.766489 2.496798 4.293169 42 H 6.431112 7.187113 4.525689 5.368891 4.686310 43 H 6.811406 5.584013 6.681919 8.357020 9.336752 44 H 7.267918 8.342357 3.680389 4.659991 7.120913 45 H 7.986549 6.708196 7.486714 9.330537 11.168725 46 H 5.554953 4.968873 4.350233 6.025486 9.475618 47 H 9.725727 8.515298 8.840211 10.770715 13.271293 48 H 7.866938 7.239293 6.419500 8.091034 11.901740 41 42 43 44 45 41 H 0.000000 42 H 6.245816 0.000000 43 H 10.485732 7.604727 0.000000 44 H 5.789353 4.165970 9.320111 0.000000 45 H 11.665533 9.218037 2.251059 10.132356 0.000000 46 H 8.494202 7.927787 4.779872 7.380578 4.288990 47 H 13.217117 11.093114 4.694034 11.287964 2.451716 48 H 10.537401 10.067842 6.327539 8.914826 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745630 0.0626625 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7721267918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3349. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3349. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3158 598. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 2 cycles NFock= 2 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 0.000000755 -0.000003510 -0.000002441 2 9 0.000000485 -0.000002552 -0.000000473 3 9 -0.000000373 0.000001671 0.000000459 4 8 -0.000000332 0.000001679 0.000000695 5 7 0.000000120 -0.000001058 0.000003464 6 7 0.000000048 -0.000000441 -0.000001755 7 7 -0.000000271 0.000000436 0.000004388 8 7 0.000000136 -0.000001079 0.000006264 9 7 -0.000000533 0.000002465 -0.000000805 10 6 -0.000000046 0.000000111 0.000000257 11 6 0.000000135 -0.000000425 -0.000001817 12 6 0.000000230 -0.000001458 0.000001619 13 6 -0.000000143 0.000000513 0.000000328 14 6 -0.000000172 0.000001231 -0.000003143 15 6 0.000000306 -0.000001170 -0.000001962 16 6 0.000000247 -0.000000783 -0.000000056 17 6 -0.000000458 0.000002302 0.000000707 18 6 0.000000380 -0.000001366 -0.000001827 19 6 0.000000053 -0.000000490 -0.000000019 20 6 -0.000000506 0.000002732 0.000000734 21 6 0.000000315 -0.000001995 0.000004605 22 6 0.000000639 -0.000003192 -0.000002394 23 6 -0.000000247 0.000001298 0.000000486 24 6 0.000000162 -0.000000587 -0.000001723 25 6 -0.000000224 0.000000415 0.000005999 26 6 0.000000333 -0.000001565 -0.000002110 27 6 -0.000000212 0.000001214 -0.000001096 28 6 0.000000181 -0.000000822 -0.000001825 29 6 -0.000000451 0.000002038 -0.000000907 30 6 -0.000000221 0.000000996 -0.000001207 31 6 -0.000000149 0.000001938 -0.000001110 32 1 0.000000338 -0.000001488 -0.000002242 33 1 0.000000274 -0.000001632 0.000001638 34 1 0.000000510 -0.000002741 0.000001176 35 1 -0.000000382 0.000002304 -0.000002768 36 1 -0.000000278 0.000001783 -0.000003118 37 1 -0.000000040 0.000000785 -0.000004589 38 1 -0.000000414 0.000001802 0.000002078 39 1 -0.000000681 0.000003383 0.000000954 40 1 0.000000313 -0.000001563 -0.000000269 41 1 -0.000000819 0.000004085 0.000001087 42 1 0.000000549 -0.000003302 0.000004249 43 1 0.000000892 -0.000004314 -0.000002601 44 1 -0.000000449 0.000001461 0.000007052 45 1 0.000000643 -0.000002995 -0.000002608 46 1 -0.000000366 0.000002019 -0.000000792 47 1 0.000000371 -0.000001588 -0.000002194 48 1 -0.000000649 0.000003455 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007052 RMS 0.000001921 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 0.000000038 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 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.28677745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 -0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 -0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 -0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 -0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 -0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 -0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.328948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750002 -1.737064 2.564733 2 9 0 -3.544775 -1.107378 1.738454 3 9 0 -7.011347 -1.099637 -1.401415 4 8 0 -0.866048 0.263483 -1.274695 5 7 0 -2.120259 2.042330 0.700328 6 7 0 1.542523 -1.025599 0.240067 7 7 0 -1.828660 2.733620 -0.426337 8 7 0 -3.467560 3.764102 0.718064 9 7 0 8.636034 0.981152 -1.648113 10 6 0 -1.556171 -0.220562 -0.145404 11 6 0 -0.890705 -1.571310 0.260461 12 6 0 -1.423962 0.804101 1.004484 13 6 0 -3.034908 -0.459615 -0.480263 14 6 0 -0.808301 -2.532560 -0.929255 15 6 0 0.475829 -1.395613 0.874104 16 6 0 -3.959174 -0.888804 0.467915 17 6 0 -3.520974 -0.258241 -1.770970 18 6 0 2.648809 -0.981799 1.064798 19 6 0 -5.295037 -1.111733 0.193886 20 6 0 -4.854979 -0.468481 -2.098799 21 6 0 -3.099349 2.671324 1.364278 22 6 0 2.405616 -1.334660 2.360993 23 6 0 -5.718579 -0.891590 -1.105073 24 6 0 3.945435 -0.568348 0.497400 25 6 0 -2.664421 3.753314 -0.371655 26 6 0 5.125015 -0.624058 1.248531 27 6 0 4.006333 -0.107670 -0.821913 28 6 0 6.332196 -0.226184 0.702675 29 6 0 5.208918 0.291835 -1.378934 30 6 0 6.379047 0.234989 -0.616894 31 6 0 7.627760 0.647637 -1.187544 32 1 0 -1.534388 -2.011851 1.025327 33 1 0 -0.367359 1.031233 1.152862 34 1 0 -1.840874 0.414378 1.931292 35 1 0 -0.152134 -2.126612 -1.698682 36 1 0 -1.796701 -2.698741 -1.361676 37 1 0 -0.410321 -3.496113 -0.604038 38 1 0 -1.061914 1.216692 -1.354013 39 1 0 -2.822834 0.065052 -2.532460 40 1 0 -5.975417 -1.444185 0.967240 41 1 0 -5.224037 -0.310135 -3.104696 42 1 0 -3.501594 2.306781 2.298601 43 1 0 3.091885 -1.375259 3.193040 44 1 0 -2.689571 4.510792 -1.142077 45 1 0 5.107729 -0.987291 2.269387 46 1 0 3.094599 -0.066067 -1.404042 47 1 0 7.240171 -0.273781 1.292400 48 1 0 5.246049 0.648947 -2.401590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418637 0.000000 3 F 8.739290 4.677175 0.000000 4 O 4.621149 4.258393 6.295939 0.000000 5 N 5.098845 3.609378 6.181588 2.939057 0.000000 6 N 2.557018 5.304003 8.710260 3.123693 4.800000 7 N 5.965149 4.731241 6.519577 2.783506 1.353619 8 N 7.173621 4.977799 6.380171 4.795132 2.186329 9 N 9.344852 12.814167 15.787053 9.536459 11.060700 10 C 3.868211 2.879221 5.666505 1.409208 2.480753 11 C 2.833560 3.073074 6.359761 2.392442 3.842353 12 C 3.690259 2.947934 6.374279 2.407944 1.452773 13 C 5.022890 2.366911 4.131612 2.420320 2.913779 14 C 3.907566 4.078738 6.383884 2.817893 5.030545 15 C 1.746421 4.122552 7.830926 3.028296 4.311534 16 C 5.224225 1.354168 3.585332 3.732544 3.468020 17 C 6.263105 3.610770 3.609324 2.750840 3.655400 18 C 2.534896 6.231377 9.970692 4.402065 5.658815 19 C 6.523378 2.334337 2.343256 4.864555 4.503756 20 C 7.400922 4.104795 2.352579 4.138416 4.649514 21 C 5.974319 3.823219 6.096961 4.213017 1.339807 22 C 1.715954 5.987183 10.143478 5.145491 5.886035 23 C 7.484975 3.585755 1.342516 4.990994 4.981493 24 C 3.981276 7.611440 11.132782 5.194482 6.606774 25 C 7.101050 5.371584 6.596007 4.028467 2.091107 26 C 4.702330 8.697062 12.431399 6.561040 7.739777 27 C 4.972724 8.035803 11.077414 4.907430 6.668946 28 C 6.075434 9.970150 13.536626 7.480941 8.751579 29 C 6.288948 9.396970 12.299251 6.075927 7.816930 30 C 6.760021 10.287461 13.479590 7.274952 8.788615 31 C 8.189623 11.681912 14.744563 8.502937 10.026619 32 H 2.768342 2.316954 6.059562 3.303623 4.109166 33 H 3.302324 3.874603 7.430176 2.594449 2.073587 34 H 3.426746 2.292642 6.335059 3.354312 2.059989 35 H 4.375192 4.935865 6.942035 2.530217 5.197003 36 H 4.777782 3.898590 5.454470 3.106196 5.180183 37 H 3.805485 4.584553 7.067704 3.846041 5.941347 38 H 5.231088 4.596657 6.384621 0.976351 2.453994 39 H 6.480290 4.487372 4.492149 2.334600 3.854110 40 H 6.918744 2.572203 2.608140 5.835071 5.204735 41 H 8.358690 5.187642 2.592095 4.761303 5.444790 42 H 5.873634 3.460075 6.132876 4.887700 2.128966 43 H 2.451548 6.799473 11.102264 6.189618 6.712672 44 H 8.037835 6.371238 7.086742 4.624116 3.132392 45 H 4.431611 8.669610 12.663310 7.057689 7.992769 46 H 4.903116 7.418955 10.158662 3.976438 6.005701 47 H 6.773649 10.826307 14.527369 8.519943 9.660878 48 H 7.111389 9.874372 12.421821 6.227054 8.113316 6 7 8 9 10 6 N 0.000000 7 N 5.093201 0.000000 8 N 6.947709 2.248898 0.000000 9 N 7.609873 10.680528 12.642807 0.000000 10 C 3.224683 2.979993 4.502947 10.372236 0.000000 11 C 2.493755 4.459133 5.942744 10.045718 1.559517 12 C 3.568216 2.435995 3.608315 10.405341 1.545850 13 C 4.668200 3.413897 4.411685 11.817384 1.534907 14 C 3.027312 5.387644 7.030880 10.102395 2.553246 15 C 1.294893 4.904323 6.495947 8.865637 2.559134 16 C 5.508112 4.296595 4.685487 12.907887 2.568488 17 C 5.502010 3.690962 4.730475 12.220639 2.550360 18 C 1.380567 6.006292 7.749436 6.860023 4.441388 19 C 6.838259 5.214134 5.233375 14.207317 3.858552 20 C 6.834377 4.712662 5.270143 13.576154 3.841790 21 C 6.039708 2.196550 1.321868 12.233167 3.608815 22 C 2.310578 6.499938 7.949264 7.762346 4.818610 23 C 7.385863 5.360439 5.483283 14.486440 4.323990 24 C 2.459530 6.715389 8.589023 5.385711 5.549939 25 C 6.396140 1.319570 1.353749 11.705320 4.131718 26 C 3.743326 7.901442 9.662800 4.826437 6.836967 27 C 2.835622 6.502042 8.556940 4.827242 5.604628 28 C 4.877913 8.754123 10.581012 3.505928 7.933826 29 C 4.218916 7.509811 9.577856 3.506099 6.895693 30 C 5.071038 8.581720 10.544782 2.591169 7.962256 31 C 6.470541 9.713631 11.681173 1.157571 9.283556 32 H 3.325163 4.971259 6.098623 10.933564 2.140047 33 H 2.951509 2.743609 4.155583 9.429159 2.160037 34 H 4.047364 3.307181 3.916463 11.085981 2.190176 35 H 2.800507 5.296363 7.178665 9.321622 2.831435 36 H 4.063914 5.512388 6.991811 11.066418 2.771018 37 H 3.260300 6.391622 7.987828 10.147538 3.500365 38 H 3.788411 1.936376 4.070618 9.705264 1.941835 39 H 5.285146 3.541948 4.966343 11.529395 2.717360 40 H 7.564616 6.049107 5.785991 15.040506 4.718576 41 H 7.581930 5.288350 5.856460 13.996093 4.713669 42 H 6.386348 3.225861 2.150125 12.831829 4.018120 43 H 3.353033 7.361693 8.692805 7.728326 5.838061 44 H 7.104405 2.100427 2.150101 11.873657 4.966252 45 H 4.102475 8.320192 9.925619 5.627656 7.129282 46 H 2.456163 5.747402 7.888945 5.644797 4.820550 47 H 5.842588 9.707843 11.458179 3.488539 8.913235 48 H 4.847532 7.635377 9.765419 3.488565 7.219184 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905341 3.075138 0.000000 15 C 1.508258 2.909458 3.877587 2.488723 0.000000 16 C 3.150294 3.095340 1.391945 3.818640 4.482309 17 C 3.573399 3.637194 1.393821 3.638627 4.925898 18 C 3.677314 4.447531 5.913081 4.281672 2.220235 19 C 4.428746 4.394623 2.447022 4.838491 5.817747 20 C 4.743185 4.798094 2.435651 4.690827 6.173754 21 C 4.908815 2.534344 3.634455 6.131036 5.437109 22 C 3.915861 4.591305 6.199818 4.752889 2.436930 23 C 5.063109 5.076351 2.789100 5.180205 6.522413 24 C 4.944727 5.565175 7.049315 5.337741 3.586703 25 C 5.647766 3.482866 4.230583 6.577865 6.158291 26 C 6.169478 6.707332 8.342669 6.602225 4.727624 27 C 5.224438 5.801306 7.058305 5.391875 4.123073 28 C 7.360381 7.830106 9.444388 7.679144 5.974444 29 C 6.585160 7.066696 8.326642 6.662308 5.506886 30 C 7.542000 7.989975 9.440535 7.708104 6.303168 31 C 8.921025 9.314673 10.743311 9.019285 7.718509 32 H 1.092440 2.818193 2.632071 2.149123 2.107983 33 H 2.800625 1.090878 3.464902 4.150935 2.584232 34 H 2.763595 1.088427 2.829343 4.234782 3.124233 35 H 2.166123 4.184941 3.545958 1.089664 2.747349 36 H 2.173305 4.243529 2.706239 1.091575 3.444016 37 H 2.164023 4.701771 4.015482 1.092057 2.717033 38 H 3.226266 2.421532 2.732426 3.781749 3.762087 39 H 3.769776 3.874662 2.128794 3.657348 4.961794 40 H 5.135172 5.076605 3.422168 5.610734 6.452101 41 H 5.629619 5.706790 3.420859 5.400966 7.035452 42 H 5.100034 2.872167 3.948776 6.410312 5.617545 43 H 4.949695 5.471038 7.202024 5.791728 3.495944 44 H 6.495767 4.466435 5.026151 7.293371 6.997883 45 H 6.352801 6.889997 8.610549 6.900622 4.854692 46 H 4.573726 5.193802 6.211208 4.641297 3.716934 47 H 8.298170 8.735670 10.428525 8.649610 6.869484 48 H 7.048106 7.490958 8.572902 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828714 0.000000 19 C 1.381782 2.781440 7.992500 0.000000 20 C 2.750847 1.389691 8.159575 2.421535 0.000000 21 C 3.770580 4.311601 6.817354 4.527956 4.993347 22 C 6.655305 7.304538 1.365201 8.002881 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911157 7.809542 1.474491 9.261410 9.175920 25 C 4.891883 4.334091 7.260517 5.559556 5.060150 26 C 9.121510 9.165389 2.508652 10.484636 10.527541 27 C 8.106980 7.588395 2.483274 9.410392 8.960104 28 C 10.315350 10.158982 3.777489 11.672001 11.535157 29 C 9.426488 8.755987 3.761400 10.713396 10.118217 30 C 10.455550 9.979258 4.268880 11.779443 11.353160 31 C 11.805008 11.200682 5.702461 13.114969 12.565622 32 H 2.729749 3.852395 4.308329 3.955248 4.813364 33 H 4.129991 4.489636 3.627302 5.458384 5.741182 34 H 2.885645 4.120910 4.780939 4.156782 5.109393 35 H 4.551908 3.852937 4.097889 5.573262 5.002624 36 H 3.361482 3.016070 5.347730 4.144481 3.856226 37 H 4.532273 4.639149 4.297100 5.493851 5.581742 38 H 4.018289 2.897630 4.945045 5.073154 4.216854 39 H 3.347142 1.082491 6.631367 3.863881 2.145305 40 H 2.150119 3.863748 8.637163 1.082366 3.407048 41 H 3.833835 2.163779 8.934065 3.395327 1.083100 42 H 3.711139 4.810522 7.082688 4.396875 5.373161 43 H 7.574983 8.343802 2.209195 8.910939 9.590539 44 H 5.775776 4.881640 7.971019 6.339246 5.513389 45 H 9.244659 9.555654 2.738130 10.608522 10.890627 46 H 7.344169 6.628527 2.670668 8.604231 7.990019 47 H 11.246482 11.188688 4.651205 12.611120 12.563073 48 H 9.763957 8.836366 4.628265 10.997772 10.167157 21 22 23 24 25 21 C 0.000000 22 C 6.880843 0.000000 23 C 5.064822 8.843782 0.000000 24 C 7.802304 2.535992 9.801305 0.000000 25 C 2.091251 7.685059 5.607220 7.944950 0.000000 26 C 8.860762 3.022856 11.099305 1.399540 9.080844 27 C 7.936810 3.768114 9.760565 1.398756 7.720680 28 C 9.888746 4.404175 12.203765 2.419884 9.895944 29 C 9.067221 4.948842 10.994803 2.420110 8.659442 30 C 9.985027 5.207664 12.159772 2.794542 9.706857 31 C 11.210618 6.617582 13.435058 4.228140 10.781461 32 H 4.949355 4.215000 4.827115 5.691298 6.038680 33 H 3.193488 3.840107 6.118095 4.646341 3.874323 34 H 2.645575 4.612641 5.095259 6.041786 4.138875 35 H 6.409992 4.863150 5.732623 4.903166 6.530400 36 H 6.161600 5.777408 4.325826 6.400536 6.584990 37 H 7.010166 4.625234 5.933985 5.362611 7.595338 38 H 3.695430 5.686337 5.117749 5.629178 3.157136 39 H 4.696136 7.296695 3.367186 7.442494 4.277552 40 H 5.036548 8.496838 2.160049 9.970514 6.306293 41 H 5.777121 9.441134 2.140363 9.854998 5.525646 42 H 1.080579 6.939677 5.170068 8.183455 3.150172 43 H 7.619093 1.079313 9.814886 2.940431 8.493785 44 H 3.135821 8.508921 6.193706 8.515213 1.080719 45 H 9.031103 2.725889 11.340419 2.160181 9.479175 46 H 7.315866 4.032309 8.856804 2.142823 6.987117 47 H 10.751023 5.063623 13.193134 3.402070 10.820699 48 H 9.376430 5.889393 11.147972 3.402579 8.736891 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716908 3.717379 2.452545 2.452350 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737187 4.932141 6.831383 6.168595 7.019974 34 H 7.075884 6.484019 8.289686 7.789235 8.607702 35 H 6.228326 4.705072 7.171100 5.889992 7.028780 36 H 7.682945 6.378103 8.743800 7.617253 8.718046 37 H 6.505434 5.570983 7.606673 6.820914 7.747052 38 H 6.959863 5.265377 7.809271 6.338716 7.541551 39 H 8.828311 7.042253 9.714190 8.117333 9.400685 40 H 11.134241 10.228522 12.370564 11.558878 12.568289 41 H 11.231742 9.510616 12.167565 10.591845 11.879305 42 H 9.171197 8.481517 10.279411 9.667331 10.508068 43 H 2.911879 4.308462 4.245222 5.306975 5.283364 44 H 9.651396 8.140505 10.355400 8.957780 10.039827 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339458 3.261684 0.000000 34 H 9.971789 2.607929 1.776995 0.000000 35 H 8.275534 3.056799 4.260237 4.741855 0.000000 36 H 10.002451 2.497680 4.720023 4.531787 1.773557 37 H 9.062113 2.474145 4.856481 4.875072 1.772128 38 H 8.709877 4.038314 2.607916 3.470406 3.481980 39 H 10.552872 4.316418 4.532600 4.583815 3.554042 40 H 13.930730 4.477539 6.132900 4.634447 6.440767 41 H 13.029255 5.793655 6.596469 6.109983 5.567824 42 H 11.780003 4.913421 3.572558 2.544424 6.844862 43 H 6.622370 5.148459 4.681869 5.396936 5.917528 44 H 11.016957 6.969716 4.771451 5.191000 7.127659 45 H 4.579729 6.834847 5.941183 7.096624 6.686538 46 H 4.594104 5.578120 4.441506 5.976134 3.856674 47 H 2.673828 8.949028 7.719912 9.129465 8.186924 48 H 2.673286 8.049716 6.655120 8.309836 6.110498 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983790 4.816385 0.000000 39 H 3.172103 4.713907 2.411608 0.000000 40 H 4.945647 6.135928 6.050702 4.946158 0.000000 41 H 4.526609 6.290914 4.766483 2.496797 4.293170 42 H 6.431138 7.187132 4.525695 5.368912 4.686371 43 H 6.811410 5.584020 6.681912 8.357018 9.336750 44 H 7.267929 8.342361 3.680391 4.659992 7.120937 45 H 7.986540 6.708178 7.486726 9.330541 11.168727 46 H 5.554960 4.968872 4.350238 6.025489 9.475620 47 H 9.725719 8.515277 8.840228 10.770721 13.271298 48 H 7.866941 7.239284 6.419513 8.091040 11.901744 41 42 43 44 45 41 H 0.000000 42 H 6.245853 0.000000 43 H 10.485730 7.604696 0.000000 44 H 5.789364 4.165970 9.320089 0.000000 45 H 11.665535 9.218037 2.251062 10.132368 0.000000 46 H 8.494203 7.927782 4.779870 7.380574 4.288990 47 H 13.217120 11.093117 4.694036 11.287984 2.451716 48 H 10.537404 10.067843 6.327537 8.914835 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745623 0.0626624 0.0595669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7711030329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2891. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3221 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2427 666. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003514 -0.000002488 2 9 0.000000546 -0.000002523 -0.000000383 3 9 -0.000000199 0.000001689 0.000000537 4 8 -0.000000347 0.000001729 0.000000741 5 7 0.000000073 -0.000001024 0.000003725 6 7 0.000000284 -0.000000084 -0.000001721 7 7 0.000000043 0.000000468 0.000004096 8 7 0.000000035 -0.000001324 0.000006314 9 7 -0.000000387 0.000002574 -0.000000866 10 6 -0.000000083 0.000000233 0.000000182 11 6 0.000000062 -0.000000466 -0.000001738 12 6 0.000000277 -0.000001394 0.000001588 13 6 -0.000000027 0.000000580 0.000000179 14 6 -0.000000130 0.000001195 -0.000003224 15 6 0.000000228 -0.000001396 -0.000001796 16 6 -0.000000116 -0.000000830 -0.000000093 17 6 -0.000000465 0.000002282 0.000000709 18 6 0.000000156 -0.000001521 -0.000002144 19 6 0.000000279 -0.000000438 0.000000131 20 6 -0.000000585 0.000002665 0.000000854 21 6 0.000000099 -0.000002049 0.000004662 22 6 0.000000731 -0.000003219 -0.000002269 23 6 -0.000000402 0.000001323 0.000000233 24 6 0.000000182 -0.000000560 -0.000001711 25 6 -0.000000261 0.000000446 0.000006077 26 6 0.000000408 -0.000001662 -0.000002086 27 6 -0.000000231 0.000001318 -0.000001159 28 6 0.000000224 -0.000000798 -0.000001822 29 6 -0.000000340 0.000002004 -0.000000816 30 6 -0.000000149 0.000001070 -0.000001367 31 6 -0.000000517 0.000001743 -0.000000938 32 1 0.000000366 -0.000001464 -0.000002249 33 1 0.000000318 -0.000001648 0.000001633 34 1 0.000000508 -0.000002741 0.000001164 35 1 -0.000000386 0.000002313 -0.000002751 36 1 -0.000000242 0.000001810 -0.000003098 37 1 -0.000000078 0.000000813 -0.000004559 38 1 -0.000000378 0.000001792 0.000002110 39 1 -0.000000653 0.000003358 0.000001002 40 1 0.000000278 -0.000001547 -0.000000303 41 1 -0.000000839 0.000004075 0.000001077 42 1 0.000000562 -0.000003276 0.000004126 43 1 0.000000926 -0.000004327 -0.000002596 44 1 -0.000000413 0.000001442 0.000007011 45 1 0.000000625 -0.000002965 -0.000002602 46 1 -0.000000355 0.000001971 -0.000000778 47 1 0.000000353 -0.000001557 -0.000002189 48 1 -0.000000666 0.000003437 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007011 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000063 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= 5.96D-11 DEPred=-9.33D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13360 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.08635374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 -0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.582637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737084 2.564729 2 9 0 -3.544772 -1.107352 1.738462 3 9 0 -7.011346 -1.099613 -1.401405 4 8 0 -0.866042 0.263484 -1.274695 5 7 0 -2.120254 2.042327 0.700330 6 7 0 1.542524 -1.025600 0.240068 7 7 0 -1.828650 2.733625 -0.426329 8 7 0 -3.467594 3.764070 0.718043 9 7 0 8.636029 0.981172 -1.648108 10 6 0 -1.556165 -0.220559 -0.145403 11 6 0 -0.890704 -1.571310 0.260462 12 6 0 -1.423951 0.804103 1.004484 13 6 0 -3.034903 -0.459607 -0.480261 14 6 0 -0.808304 -2.532560 -0.929254 15 6 0 0.475831 -1.395620 0.874105 16 6 0 -3.959171 -0.888784 0.467922 17 6 0 -3.520969 -0.258240 -1.770969 18 6 0 2.648811 -0.981809 1.064796 19 6 0 -5.295036 -1.111708 0.193895 20 6 0 -4.854975 -0.468474 -2.098795 21 6 0 -3.099373 2.671298 1.364262 22 6 0 2.405622 -1.334682 2.360988 23 6 0 -5.718577 -0.891572 -1.105066 24 6 0 3.945437 -0.568354 0.497399 25 6 0 -2.664435 3.753301 -0.371661 26 6 0 5.125016 -0.624056 1.248533 27 6 0 4.006334 -0.107678 -0.821915 28 6 0 6.332195 -0.226176 0.702678 29 6 0 5.208918 0.291831 -1.378935 30 6 0 6.379046 0.234994 -0.616893 31 6 0 7.627757 0.647650 -1.187541 32 1 0 -1.534389 -2.011848 1.025328 33 1 0 -0.367348 1.031238 1.152855 34 1 0 -1.840856 0.414380 1.931295 35 1 0 -0.152130 -2.126618 -1.698679 36 1 0 -1.796703 -2.698733 -1.361678 37 1 0 -0.410333 -3.496117 -0.604036 38 1 0 -1.061903 1.216694 -1.354011 39 1 0 -2.822826 0.065044 -2.532461 40 1 0 -5.975418 -1.444149 0.967251 41 1 0 -5.224033 -0.310134 -3.104693 42 1 0 -3.501627 2.306745 2.298576 43 1 0 3.091893 -1.375289 3.193034 44 1 0 -2.689586 4.510780 -1.142082 45 1 0 5.107730 -0.987285 2.269390 46 1 0 3.094600 -0.066082 -1.404046 47 1 0 7.240170 -0.273765 1.292404 48 1 0 5.246048 0.648941 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418644 0.000000 3 F 8.739291 4.677174 0.000000 4 O 4.621154 4.258392 6.295939 0.000000 5 N 5.098857 3.609355 6.181574 2.939057 0.000000 6 N 2.557018 5.304003 8.710258 3.123689 4.799996 7 N 5.965161 4.731225 6.519572 2.783511 1.353620 8 N 7.173640 4.977746 6.380098 4.795121 2.186329 9 N 9.344852 12.814160 15.787048 9.536450 11.060690 10 C 3.868216 2.879219 5.666505 1.409208 2.480749 11 C 2.833561 3.073080 6.359761 2.392443 3.842350 12 C 3.690270 2.947925 6.374278 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420320 2.913770 14 C 3.907561 4.078748 6.383886 2.817894 5.030542 15 C 1.746420 4.122555 7.830925 3.028298 4.311535 16 C 5.224230 1.354168 3.585332 3.732543 3.468002 17 C 6.263106 3.610770 3.609324 2.750840 3.655397 18 C 2.534896 6.231377 9.970690 4.402063 5.658818 19 C 6.523381 2.334337 2.343256 4.864555 4.503737 20 C 7.400923 4.104795 2.352578 4.138417 4.649508 21 C 5.974336 3.823166 6.096902 4.213007 1.339807 22 C 1.715954 5.987187 10.143478 5.145494 5.886046 23 C 7.484977 3.585756 1.342516 4.990994 4.981480 24 C 3.981276 7.611438 11.132780 5.194478 6.606773 25 C 7.101066 5.371551 6.595967 4.028463 2.091107 26 C 4.702330 8.697059 12.431396 6.561035 7.739772 27 C 4.972724 8.035800 11.077410 4.907425 6.668946 28 C 6.075434 9.970145 13.536622 7.480935 8.751572 29 C 6.288949 9.396966 12.299247 6.075921 7.816927 30 C 6.760021 10.287456 13.479586 7.274944 8.788608 31 C 8.189623 11.681906 14.744559 8.502929 10.026610 32 H 2.768343 2.316962 6.059559 3.303623 4.109160 33 H 3.302345 3.874600 7.430174 2.594445 2.073587 34 H 3.426750 2.292636 6.335064 3.354312 2.059988 35 H 4.375184 4.935875 6.942043 2.530221 5.197005 36 H 4.777780 3.898604 5.454473 3.106191 5.180176 37 H 3.805478 4.584561 7.067701 3.846044 5.941344 38 H 5.231094 4.596652 6.384622 0.976351 2.453996 39 H 6.480290 4.487371 4.492150 2.334600 3.854114 40 H 6.918749 2.572205 2.608138 5.835071 5.204714 41 H 8.358691 5.187642 2.592095 4.761305 5.444788 42 H 5.873652 3.460006 6.132802 4.887688 2.128966 43 H 2.451548 6.799477 11.102265 6.189622 6.712686 44 H 8.037851 6.371206 7.086703 4.624113 3.132391 45 H 4.431610 8.669607 12.663308 7.057684 7.992763 46 H 4.903115 7.418953 10.158659 3.976435 6.005706 47 H 6.773649 10.826302 14.527366 8.519936 9.660869 48 H 7.111389 9.874368 12.421817 6.227048 8.113314 6 7 8 9 10 6 N 0.000000 7 N 5.093198 0.000000 8 N 6.947710 2.248898 0.000000 9 N 7.609873 10.680513 12.642820 0.000000 10 C 3.224678 2.979995 4.502929 10.372228 0.000000 11 C 2.493755 4.459136 5.942729 10.045718 1.559517 12 C 3.568209 2.435993 3.608314 10.405326 1.545850 13 C 4.668197 3.413896 4.411644 11.817376 1.534907 14 C 3.027314 5.387647 7.030858 10.102400 2.553246 15 C 1.294894 4.904327 6.495949 8.865637 2.559135 16 C 5.508110 4.296585 4.685430 12.907881 2.568487 17 C 5.502006 3.690969 4.730434 12.220632 2.550361 18 C 1.380567 6.006294 7.749453 6.860023 4.441386 19 C 6.838257 5.214124 5.233305 14.207311 3.858552 20 C 6.834374 4.712666 5.270089 13.576148 3.841790 21 C 6.039708 2.196551 1.321868 12.233175 3.608797 22 C 2.310579 6.499947 7.949289 7.762345 4.818612 23 C 7.385860 5.360435 5.483215 14.486435 4.323989 24 C 2.459530 6.715387 8.589040 5.385711 5.549935 25 C 6.396140 1.319570 1.353749 11.705320 4.131709 26 C 3.743326 7.901434 9.662816 4.826437 6.836962 27 C 2.835622 6.502040 8.556956 4.827242 5.604624 28 C 4.877913 8.754112 10.581029 3.505928 7.933820 29 C 4.218915 7.509806 9.577872 3.506100 6.895687 30 C 5.071038 8.581710 10.544797 2.591169 7.962249 31 C 6.470541 9.713618 11.681188 1.157571 9.283548 32 H 3.325163 4.971258 6.098601 10.933565 2.140047 33 H 2.951504 2.743601 4.155594 9.429141 2.160037 34 H 4.047351 3.307180 3.916462 11.085960 2.190176 35 H 2.800505 5.296371 7.178652 9.321623 2.831438 36 H 4.063914 5.512387 6.991777 11.066419 2.771016 37 H 3.260309 6.391626 7.987806 10.147555 3.500365 38 H 3.788404 1.936382 4.070612 9.705249 1.941835 39 H 5.285140 3.541962 4.966316 11.529386 2.717360 40 H 7.564616 6.049094 5.785916 15.040501 4.718576 41 H 7.581927 5.288358 5.856409 13.996087 4.713670 42 H 6.386348 3.225862 2.150125 12.831842 4.018099 43 H 3.353033 7.361705 8.692839 7.728325 5.838065 44 H 7.104406 2.100426 2.150102 11.873658 4.966244 45 H 4.102476 8.320183 9.925635 5.627655 7.129277 46 H 2.456161 5.747407 7.888962 5.644798 4.820546 47 H 5.842589 9.707829 11.458194 3.488538 8.913228 48 H 4.847531 7.635374 9.765435 3.488565 7.219178 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075138 0.000000 15 C 1.508258 2.909459 3.877587 2.488722 0.000000 16 C 3.150297 3.095336 1.391945 3.818647 4.482311 17 C 3.573396 3.637196 1.393821 3.638622 4.925897 18 C 3.677313 4.447529 5.913079 4.281671 2.220235 19 C 4.428747 4.394619 2.447022 4.838497 5.817748 20 C 4.743183 4.798096 2.435651 4.690824 6.173753 21 C 4.908800 2.534343 3.634417 6.131016 5.437109 22 C 3.915861 4.591311 6.199820 4.752886 2.436930 23 C 5.063109 5.076350 2.789100 5.180206 6.522413 24 C 4.944727 5.565169 7.049312 5.337743 3.586704 25 C 5.647760 3.482865 4.230560 6.577856 6.158294 26 C 6.169479 6.707322 8.342665 6.602229 4.727624 27 C 5.224437 5.801299 7.058301 5.391875 4.123072 28 C 7.360381 7.830093 9.444383 7.679149 5.974444 29 C 6.585158 7.066687 8.326636 6.662309 5.506886 30 C 7.541999 7.989963 9.440529 7.708108 6.303167 31 C 8.921024 9.314659 10.743305 9.019289 7.718509 32 H 1.092440 2.818193 2.632069 2.149123 2.107983 33 H 2.800630 1.090878 3.464901 4.150937 2.584239 34 H 2.763592 1.088427 2.829347 4.234780 3.124226 35 H 2.166123 4.184942 3.545963 1.089664 2.747345 36 H 2.173305 4.243528 2.706238 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717034 38 H 3.226267 2.421530 2.732427 3.781750 3.762088 39 H 3.769770 3.874666 2.128794 3.657338 4.961791 40 H 5.135176 5.076600 3.422168 5.610743 6.452104 41 H 5.629616 5.706793 3.420859 5.400961 7.035451 42 H 5.100014 2.872167 3.948730 6.410285 5.617544 43 H 4.949695 5.471046 7.202027 5.791724 3.495944 44 H 6.495762 4.466433 5.026132 7.293364 6.997887 45 H 6.352802 6.889986 8.610546 6.900627 4.854693 46 H 4.573724 5.193799 6.211204 4.641293 3.716933 47 H 8.298171 8.735656 10.428519 8.649616 6.869484 48 H 7.048105 7.490950 8.572897 6.996064 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635536 6.828712 0.000000 19 C 1.381782 2.781440 7.992499 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770525 4.311567 6.817367 4.527894 4.993303 22 C 6.655307 7.304538 1.365202 8.002883 8.564827 23 C 2.360044 2.382019 8.644630 1.383888 1.382865 24 C 7.911155 7.809538 1.474491 9.261408 9.175917 25 C 4.891850 4.334071 7.260528 5.559516 5.060123 26 C 9.121507 9.165385 2.508653 10.484634 10.527537 27 C 8.106977 7.588390 2.483274 9.410389 8.960100 28 C 10.315346 10.158976 3.777490 11.671997 11.535152 29 C 9.426483 8.755981 3.761400 10.713392 10.118212 30 C 10.455545 9.979252 4.268880 11.779438 11.353155 31 C 11.805002 11.200675 5.702461 13.114964 12.565617 32 H 2.729751 3.852391 4.308330 3.955249 4.813360 33 H 4.129989 4.489636 3.627303 5.458382 5.741182 34 H 2.885646 4.120917 4.780929 4.156785 5.109401 35 H 4.551917 3.852939 4.097883 5.573272 5.002628 36 H 3.361491 3.016060 5.347728 4.144489 3.856219 37 H 4.532276 4.639142 4.297104 5.493853 5.581735 38 H 4.018287 2.897635 4.945042 5.073153 4.216858 39 H 3.347142 1.082491 6.631363 3.863881 2.145306 40 H 2.150119 3.863748 8.637164 1.082366 3.407048 41 H 3.833835 2.163780 8.934062 3.395327 1.083101 42 H 3.711071 4.810480 7.082704 4.396796 5.373106 43 H 7.574987 8.343804 2.209195 8.910941 9.590541 44 H 5.775746 4.881623 7.971030 6.339208 5.513364 45 H 9.244657 9.555650 2.738131 10.608520 10.890624 46 H 7.344167 6.628523 2.670667 8.604228 7.990016 47 H 11.246478 11.188682 4.651205 12.611116 12.563068 48 H 9.763953 8.836360 4.628265 10.997768 10.167152 21 22 23 24 25 21 C 0.000000 22 C 6.880865 0.000000 23 C 5.064766 8.843783 0.000000 24 C 7.802316 2.535992 9.801303 0.000000 25 C 2.091251 7.685078 5.607184 7.944959 0.000000 26 C 8.860775 3.022855 11.099302 1.399540 9.080850 27 C 7.936822 3.768115 9.760562 1.398756 7.720690 28 C 9.888757 4.404175 12.203762 2.419884 9.895948 29 C 9.067232 4.948843 10.994799 2.420110 8.659450 30 C 9.985037 5.207663 12.159768 2.794542 9.706862 31 C 11.210627 6.617582 13.435053 4.228140 10.781463 32 H 4.949334 4.215001 4.827114 5.691299 6.038669 33 H 3.193501 3.840120 6.118093 4.646335 3.874324 34 H 2.645576 4.612638 5.095265 6.041773 4.138875 35 H 6.409980 4.863142 5.732630 4.903162 6.530398 36 H 6.161569 5.777406 4.325827 6.400535 6.584971 37 H 7.010145 4.625232 5.933982 5.362620 7.595330 38 H 3.695425 5.686340 5.117751 5.629171 3.157134 39 H 4.696114 7.296695 3.367186 7.442489 4.277544 40 H 5.036483 8.496841 2.160048 9.970513 6.306249 41 H 5.777082 9.441134 2.140363 9.854995 5.525623 42 H 1.080579 6.939703 5.169998 8.183471 3.150171 43 H 7.619123 1.079313 9.814888 2.940430 8.493809 44 H 3.135821 8.508940 6.193671 8.515223 1.080719 45 H 9.031114 2.725887 11.340416 2.160181 9.479180 46 H 7.315879 4.032309 8.856801 2.142823 6.987131 47 H 10.751033 5.063623 13.193130 3.402070 10.820701 48 H 9.376441 5.889394 11.147967 3.402579 8.736900 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806135 6.143109 8.073158 7.520613 8.388543 33 H 5.737178 4.932133 6.831370 6.168584 7.019960 34 H 7.075867 6.484007 8.289667 7.789221 8.607685 35 H 6.228324 4.705067 7.171099 5.889989 7.028779 36 H 7.682947 6.378099 8.743802 7.617250 8.718046 37 H 6.505447 5.570991 7.606688 6.820924 7.747066 38 H 6.959853 5.265369 7.809259 6.338706 7.541538 39 H 8.828305 7.042246 9.714183 8.117326 9.400678 40 H 11.134240 10.228521 12.370561 11.558875 12.568286 41 H 11.231739 9.510613 12.167561 10.591840 11.879300 42 H 9.171214 8.481532 10.279428 9.667345 10.508083 43 H 2.911877 4.308463 4.245220 5.306975 5.283363 44 H 9.651403 8.140516 10.355405 8.957789 10.039833 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339442 3.261690 0.000000 34 H 9.971770 2.607927 1.776995 0.000000 35 H 8.275534 3.056800 4.260237 4.741854 0.000000 36 H 10.002452 2.497683 4.720023 4.531788 1.773557 37 H 9.062129 2.474143 4.856486 4.875068 1.772129 38 H 8.709863 4.038314 2.607907 3.470405 3.481984 39 H 10.552864 4.316412 4.532600 4.583822 3.554040 40 H 13.930725 4.477543 6.132898 4.634448 6.440778 41 H 13.029249 5.793650 6.596468 6.109991 5.567827 42 H 11.780017 4.913393 3.572576 2.544425 6.844843 43 H 6.622370 5.148460 4.681885 5.396935 5.917518 44 H 11.016960 6.969707 4.771450 5.191000 7.127659 45 H 4.579729 6.834850 5.941175 7.096606 6.686537 46 H 4.594105 5.578119 4.441502 5.976125 3.856666 47 H 2.673828 8.949031 7.719899 9.129445 8.186925 48 H 2.673286 8.049715 6.655108 8.309823 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983787 4.816388 0.000000 39 H 3.172086 4.713896 2.411616 0.000000 40 H 4.945660 6.135934 6.050700 4.946158 0.000000 41 H 4.526600 6.290905 4.766490 2.496799 4.293169 42 H 6.431099 7.187104 4.525688 5.368883 4.686285 43 H 6.811407 5.584016 6.681916 8.357018 9.336753 44 H 7.267911 8.342354 3.680389 4.659986 7.120895 45 H 7.986545 6.708192 7.486716 9.330536 11.168726 46 H 5.554952 4.968875 4.350234 6.025484 9.475618 47 H 9.725723 8.515294 8.840215 10.770714 13.271295 48 H 7.866936 7.239293 6.419503 8.091032 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245803 0.000000 43 H 10.485731 7.604731 0.000000 44 H 5.789342 4.165970 9.320114 0.000000 45 H 11.665532 9.218054 2.251059 10.132373 0.000000 46 H 8.494200 7.927795 4.779871 7.380589 4.288990 47 H 13.217116 11.093134 4.694034 11.287986 2.451716 48 H 10.537399 10.067856 6.327538 8.914845 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745636 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7725130567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2729 1898. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000835 -0.000003502 -0.000002539 2 9 0.000000471 -0.000002584 -0.000000379 3 9 -0.000000404 0.000001659 0.000000432 4 8 -0.000000415 0.000001579 0.000000741 5 7 0.000000316 -0.000001130 0.000003187 6 7 -0.000000066 -0.000000567 -0.000001785 7 7 -0.000000568 0.000000693 0.000004578 8 7 0.000000120 -0.000000829 0.000006096 9 7 -0.000000378 0.000002492 -0.000000888 10 6 0.000000096 -0.000000043 0.000000301 11 6 0.000000205 -0.000000322 -0.000001872 12 6 0.000000265 -0.000001617 0.000001618 13 6 -0.000000005 0.000000562 0.000000354 14 6 -0.000000186 0.000001260 -0.000003072 15 6 0.000000126 -0.000001074 -0.000001976 16 6 0.000000330 -0.000000779 -0.000000053 17 6 -0.000000512 0.000002330 0.000000644 18 6 0.000000600 -0.000001252 -0.000001613 19 6 -0.000000211 -0.000000516 -0.000000163 20 6 -0.000000508 0.000002727 0.000000729 21 6 0.000000342 -0.000001882 0.000004610 22 6 0.000000602 -0.000003212 -0.000002442 23 6 -0.000000151 0.000001294 0.000000585 24 6 0.000000102 -0.000000612 -0.000001727 25 6 -0.000000076 0.000000186 0.000005978 26 6 0.000000317 -0.000001486 -0.000002135 27 6 -0.000000170 0.000001124 -0.000001009 28 6 0.000000225 -0.000000712 -0.000002167 29 6 -0.000000184 0.000002079 -0.000000824 30 6 -0.000000088 0.000001001 -0.000001183 31 6 -0.000000615 0.000001810 -0.000000891 32 1 0.000000334 -0.000001512 -0.000002251 33 1 0.000000227 -0.000001577 0.000001661 34 1 0.000000509 -0.000002773 0.000001215 35 1 -0.000000383 0.000002293 -0.000002788 36 1 -0.000000307 0.000001761 -0.000003141 37 1 -0.000000012 0.000000756 -0.000004611 38 1 -0.000000427 0.000001858 0.000002071 39 1 -0.000000689 0.000003385 0.000000935 40 1 0.000000350 -0.000001564 -0.000000256 41 1 -0.000000786 0.000004081 0.000001114 42 1 0.000000509 -0.000003372 0.000004393 43 1 0.000000867 -0.000004327 -0.000002619 44 1 -0.000000480 0.000001467 0.000007108 45 1 0.000000648 -0.000003034 -0.000002594 46 1 -0.000000425 0.000002051 -0.000000824 47 1 0.000000324 -0.000001616 -0.000002203 48 1 -0.000000672 0.000003443 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007108 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000080 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -3.27D-11 DEPred=-1.58D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-8.38995202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 -0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R13 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 -0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85019 R21 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 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-0.00000 -3.13613 D102 0.01243 0.00000 0.00000 0.00000 0.00000 0.01243 D103 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D111 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D112 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000030 0.000004 NO Predicted change in Energy=-3.022834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750003 -1.737034 2.564743 2 9 0 -3.544784 -1.107390 1.738448 3 9 0 -7.011336 -1.099665 -1.401443 4 8 0 -0.866048 0.263496 -1.274683 5 7 0 -2.120275 2.042334 0.700336 6 7 0 1.542526 -1.025592 0.240071 7 7 0 -1.828676 2.733626 -0.426327 8 7 0 -3.467572 3.764111 0.718076 9 7 0 8.636043 0.981109 -1.648134 10 6 0 -1.556174 -0.220555 -0.145397 11 6 0 -0.890703 -1.571300 0.260468 12 6 0 -1.423976 0.804106 1.004494 13 6 0 -3.034908 -0.459616 -0.480264 14 6 0 -0.808296 -2.532550 -0.929246 15 6 0 0.475831 -1.395598 0.874111 16 6 0 -3.959176 -0.888814 0.467907 17 6 0 -3.520968 -0.258241 -1.770974 18 6 0 2.648811 -0.981786 1.064801 19 6 0 -5.295037 -1.111753 0.193869 20 6 0 -4.854969 -0.468489 -2.098811 21 6 0 -3.099363 2.671331 1.364289 22 6 0 2.405618 -1.334634 2.360999 23 6 0 -5.718572 -0.891609 -1.105092 24 6 0 3.945439 -0.568345 0.497399 25 6 0 -2.664435 3.753322 -0.371644 26 6 0 5.125023 -0.624072 1.248523 27 6 0 4.006334 -0.107660 -0.821911 28 6 0 6.332204 -0.226209 0.702662 29 6 0 5.208921 0.291834 -1.378937 30 6 0 6.379054 0.234971 -0.616904 31 6 0 7.627767 0.647606 -1.187560 32 1 0 -1.534384 -2.011844 1.025335 33 1 0 -0.367375 1.031242 1.152880 34 1 0 -1.840894 0.414381 1.931299 35 1 0 -0.152134 -2.126599 -1.698677 36 1 0 -1.796695 -2.698739 -1.361664 37 1 0 -0.410308 -3.496100 -0.604031 38 1 0 -1.061919 1.216704 -1.354001 39 1 0 -2.822825 0.065059 -2.532459 40 1 0 -5.975418 -1.444212 0.967218 41 1 0 -5.224022 -0.310143 -3.104710 42 1 0 -3.501607 2.306788 2.298611 43 1 0 3.091886 -1.375225 3.193048 44 1 0 -2.689583 4.510800 -1.142064 45 1 0 5.107738 -0.987312 2.269377 46 1 0 3.094597 -0.066044 -1.404036 47 1 0 7.240183 -0.273820 1.292381 48 1 0 5.246050 0.648951 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621140 4.258393 6.295939 0.000000 5 N 5.098836 3.609386 6.181595 2.939057 0.000000 6 N 2.557018 5.304012 8.710259 3.123693 4.800013 7 N 5.965139 4.731245 6.519582 2.783505 1.353619 8 N 7.173612 4.977815 6.380200 4.795135 2.186330 9 N 9.344851 12.814183 15.787050 9.536464 11.060736 10 C 3.868206 2.879221 5.666505 1.409208 2.480754 11 C 2.833561 3.073074 6.359760 2.392441 3.842354 12 C 3.690252 2.947937 6.374282 2.407943 1.452774 13 C 5.022890 2.366911 4.131612 2.420319 2.913782 14 C 3.907571 4.078730 6.383873 2.817895 5.030546 15 C 1.746421 4.122558 7.830926 3.028291 4.311536 16 C 5.224229 1.354168 3.585333 3.732543 3.468027 17 C 6.263104 3.610771 3.609324 2.750839 3.655402 18 C 2.534896 6.231388 9.970693 4.402062 5.658827 19 C 6.523383 2.334337 2.343256 4.864555 4.503764 20 C 7.400923 4.104795 2.352578 4.138415 4.649518 21 C 5.974311 3.823235 6.096985 4.213020 1.339807 22 C 1.715954 5.987194 10.143481 5.145484 5.886036 23 C 7.484979 3.585755 1.342517 4.990994 4.981500 24 C 3.981276 7.611453 11.132782 5.194482 6.606793 25 C 7.101039 5.371594 6.596023 4.028469 2.091107 26 C 4.702331 8.697078 12.431401 6.561042 7.739804 27 C 4.972724 8.035813 11.077409 4.907430 6.668962 28 C 6.075435 9.970167 13.536627 7.480945 8.751611 29 C 6.288948 9.396982 12.299247 6.075930 7.816953 30 C 6.760021 10.287476 13.479588 7.274956 8.788644 31 C 8.189623 11.681927 14.744560 8.502942 10.026652 32 H 2.768343 2.316954 6.059565 3.303623 4.109167 33 H 3.302309 3.874605 7.430178 2.594450 2.073586 34 H 3.426745 2.292645 6.335060 3.354312 2.059989 35 H 4.375199 4.935857 6.942017 2.530217 5.197004 36 H 4.777785 3.898576 5.454457 3.106204 5.180186 37 H 3.805492 4.584548 7.067697 3.846042 5.941349 38 H 5.231079 4.596658 6.384621 0.976351 2.453994 39 H 6.480287 4.487372 4.492149 2.334600 3.854110 40 H 6.918752 2.572203 2.608140 5.835071 5.204744 41 H 8.358690 5.187642 2.592095 4.761302 5.444794 42 H 5.873628 3.460095 6.132905 4.887704 2.128966 43 H 2.451548 6.799484 11.102269 6.189610 6.712670 44 H 8.037824 6.371247 7.086759 4.624118 3.132392 45 H 4.431611 8.669627 12.663314 7.057691 7.992798 46 H 4.903115 7.418962 10.158655 3.976436 6.005709 47 H 6.773650 10.826325 14.527371 8.519948 9.660914 48 H 7.111388 9.874382 12.421814 6.227057 8.113336 6 7 8 9 10 6 N 0.000000 7 N 5.093212 0.000000 8 N 6.947721 2.248897 0.000000 9 N 7.609872 10.680564 12.642845 0.000000 10 C 3.224688 2.979994 4.502953 10.372246 0.000000 11 C 2.493755 4.459133 5.942749 10.045717 1.559517 12 C 3.568231 2.435996 3.608316 10.405371 1.545851 13 C 4.668202 3.413898 4.411698 11.817389 1.534907 14 C 3.027307 5.387644 7.030886 10.102382 2.553246 15 C 1.294893 4.904322 6.495950 8.865637 2.559134 16 C 5.508116 4.296598 4.685506 12.907896 2.568488 17 C 5.502009 3.690961 4.730490 12.220638 2.550360 18 C 1.380568 6.006300 7.749445 6.860023 4.441391 19 C 6.838261 5.214139 5.233399 14.207323 3.858553 20 C 6.834374 4.712663 5.270164 13.576150 3.841790 21 C 6.039722 2.196550 1.321868 12.233204 3.608820 22 C 2.310578 6.499936 7.949261 7.762345 4.818609 23 C 7.385862 5.360443 5.483309 14.486439 4.323990 24 C 2.459530 6.715406 8.589040 5.385711 5.549945 25 C 6.396150 1.319569 1.353749 11.705357 4.131722 26 C 3.743325 7.901467 9.662826 4.826437 6.836975 27 C 2.835623 6.502056 8.556953 4.827241 5.604634 28 C 4.877912 8.754153 10.581044 3.505928 7.933836 29 C 4.218917 7.509832 9.577876 3.506099 6.895700 30 C 5.071038 8.581749 10.544811 2.591169 7.962265 31 C 6.470540 9.713664 11.681207 1.157572 9.283565 32 H 3.325162 4.971258 6.098629 10.933562 2.140047 33 H 2.951527 2.743612 4.155580 9.429195 2.160037 34 H 4.047382 3.307181 3.916463 11.086014 2.190176 35 H 2.800505 5.296362 7.178669 9.321612 2.831433 36 H 4.063911 5.512392 6.991822 11.066407 2.771020 37 H 3.260288 6.391622 7.987834 10.147512 3.500365 38 H 3.788415 1.936375 4.070621 9.705281 1.941835 39 H 5.285143 3.541945 4.966353 11.529390 2.717361 40 H 7.564619 6.049113 5.786017 15.040513 4.718577 41 H 7.581926 5.288350 5.856480 13.996083 4.713669 42 H 6.386362 3.225861 2.150126 12.831865 4.018127 43 H 3.353033 7.361689 8.692799 7.728326 5.838059 44 H 7.104413 2.100427 2.150101 11.873695 4.966255 45 H 4.102473 8.320218 9.925648 5.627655 7.129290 46 H 2.456165 5.747407 7.888949 5.644796 4.820552 47 H 5.842587 9.707877 11.458216 3.488538 8.913245 48 H 4.847532 7.635396 9.765437 3.488564 7.219190 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905341 3.075133 0.000000 15 C 1.508258 2.909461 3.877587 2.488723 0.000000 16 C 3.150293 3.095342 1.391945 3.818632 4.482312 17 C 3.573399 3.637193 1.393821 3.638623 4.925897 18 C 3.677314 4.447544 5.913083 4.281669 2.220236 19 C 4.428744 4.394626 2.447023 4.838481 5.817750 20 C 4.743185 4.798094 2.435651 4.690820 6.173753 21 C 4.908821 2.534344 3.634468 6.131041 5.437112 22 C 3.915862 4.591308 6.199819 4.752890 2.436931 23 C 5.063108 5.076352 2.789100 5.180195 6.522414 24 C 4.944727 5.565195 7.049319 5.337735 3.586703 25 C 5.647769 3.482867 4.230590 6.577869 6.158291 26 C 6.169477 6.707357 8.342675 6.602215 4.727623 27 C 5.224439 5.801323 7.058306 5.391871 4.123073 28 C 7.360380 7.830133 9.444394 7.679133 5.974443 29 C 6.585160 7.066718 8.326645 6.662302 5.506886 30 C 7.541999 7.990002 9.440540 7.708094 6.303167 31 C 8.921024 9.314701 10.743317 9.019273 7.718508 32 H 1.092440 2.818191 2.632074 2.149122 2.107983 33 H 2.800624 1.090878 3.464902 4.150937 2.584233 34 H 2.763597 1.088427 2.829342 4.234782 3.124241 35 H 2.166123 4.184943 3.545948 1.089664 2.747351 36 H 2.173305 4.243530 2.706235 1.091576 3.444016 37 H 2.164023 4.701771 4.015481 1.092057 2.717031 38 H 3.226266 2.421532 2.732425 3.781752 3.762084 39 H 3.769777 3.874662 2.128795 3.657348 4.961791 40 H 5.135171 5.076608 3.422168 5.610722 6.452104 41 H 5.629618 5.706790 3.420859 5.400960 7.035450 42 H 5.100041 2.872166 3.948790 6.410318 5.617550 43 H 4.949695 5.471039 7.202025 5.791729 3.495944 44 H 6.495769 4.466436 5.026158 7.293375 6.997882 45 H 6.352799 6.890022 8.610556 6.900610 4.854691 46 H 4.573728 5.193813 6.211207 4.641299 3.716935 47 H 8.298168 8.735701 10.428532 8.649596 6.869483 48 H 7.048107 7.490977 8.572904 6.996060 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828713 0.000000 19 C 1.381782 2.781440 7.992505 0.000000 20 C 2.750847 1.389691 8.159573 2.421534 0.000000 21 C 3.770598 4.311614 6.817365 4.527979 4.993364 22 C 6.655311 7.304536 1.365201 8.002888 8.564826 23 C 2.360044 2.382019 8.644633 1.383888 1.382866 24 C 7.911164 7.809540 1.474491 9.261415 9.175917 25 C 4.891894 4.334098 7.260523 5.559571 5.060162 26 C 9.121519 9.165389 2.508652 10.484644 10.527540 27 C 8.106984 7.588391 2.483274 9.410394 8.960099 28 C 10.315361 10.158982 3.777489 11.672009 11.535155 29 C 9.426493 8.755983 3.761400 10.713399 10.118211 30 C 10.455558 9.979257 4.268880 11.779448 11.353157 31 C 11.805016 11.200680 5.702460 13.114974 12.565618 32 H 2.729751 3.852400 4.308329 3.955251 4.813368 33 H 4.129992 4.489636 3.627316 5.458386 5.741183 34 H 2.885646 4.120909 4.780957 4.156784 5.109393 35 H 4.551897 3.852926 4.097890 5.573248 5.002609 36 H 3.361470 3.016071 5.347728 4.144466 3.856220 37 H 4.532269 4.639148 4.297091 5.493845 5.581739 38 H 4.018289 2.897628 4.945046 5.073154 4.216852 39 H 3.347143 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637169 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711161 4.810538 7.082700 4.396903 5.373181 43 H 7.574989 8.343800 2.209195 8.910946 9.590539 44 H 5.775786 4.881647 7.971024 6.339260 5.513401 45 H 9.244670 9.555656 2.738130 10.608532 10.890628 46 H 7.344171 6.628521 2.670668 8.604230 7.990011 47 H 11.246494 11.188689 4.651204 12.611130 12.563072 48 H 9.763961 8.836361 4.628264 10.997772 10.167149 21 22 23 24 25 21 C 0.000000 22 C 6.880843 0.000000 23 C 5.064844 8.843785 0.000000 24 C 7.802322 2.535992 9.801305 0.000000 25 C 2.091251 7.685055 5.607235 7.944965 0.000000 26 C 8.860790 3.022857 11.099308 1.399540 9.080868 27 C 7.936825 3.768114 9.760562 1.398756 7.720692 28 C 9.888779 4.404176 12.203768 2.419884 9.895974 29 C 9.067242 4.948842 10.994801 2.420110 8.659461 30 C 9.985057 5.207664 12.159772 2.794542 9.706886 31 C 11.210652 6.617582 13.435057 4.228139 10.781494 32 H 4.949361 4.215000 4.827119 5.691297 6.038683 33 H 3.193484 3.840106 6.118096 4.646364 3.874323 34 H 2.645575 4.612652 5.095260 6.041810 4.138876 35 H 6.409996 4.863155 5.732607 4.903163 6.530401 36 H 6.161608 5.777408 4.325814 6.400531 6.584998 37 H 7.010172 4.625233 5.933979 5.362596 7.595342 38 H 3.695432 5.686332 5.117749 5.629184 3.157137 39 H 4.696144 7.296691 3.367186 7.442489 4.277557 40 H 5.036572 8.496846 2.160049 9.970521 6.306308 41 H 5.777137 9.441132 2.140363 9.854992 5.525657 42 H 1.080579 6.939679 5.170094 8.183474 3.150172 43 H 7.619091 1.079313 9.814890 2.940431 8.493777 44 H 3.135821 8.508915 6.193720 8.515226 1.080719 45 H 9.031133 2.725891 11.340423 2.160180 9.479202 46 H 7.315872 4.032308 8.856799 2.142824 6.987120 47 H 10.751060 5.063624 13.193137 3.402070 10.820735 48 H 9.376449 5.889392 11.147967 3.402579 8.736909 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452544 2.452349 1.433597 32 H 6.806131 6.143109 8.073154 7.520613 8.388541 33 H 5.737216 4.932164 6.831416 6.168623 7.020006 34 H 7.075914 6.484040 8.289718 7.789260 8.607733 35 H 6.228319 4.705070 7.171091 5.889988 7.028773 36 H 7.682936 6.378101 8.743790 7.617249 8.718038 37 H 6.505412 5.570972 7.606649 6.820899 7.747031 38 H 6.959873 5.265383 7.809284 6.338726 7.541564 39 H 8.828308 7.042246 9.714186 8.117327 9.400681 40 H 11.134251 10.228526 12.370573 11.558882 12.568296 41 H 11.231737 9.510607 12.167559 10.591835 11.879297 42 H 9.171224 8.481533 10.279444 9.667352 10.508097 43 H 2.911881 4.308461 4.245223 5.306974 5.283364 44 H 9.651419 8.140516 10.355430 8.957799 10.039855 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865996 2.144545 3.390846 47 H 2.144412 3.867249 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793599 0.000000 33 H 8.339493 3.261678 0.000000 34 H 9.971821 2.607927 1.776995 0.000000 35 H 8.275525 3.056799 4.260242 4.741857 0.000000 36 H 10.002441 2.497678 4.720026 4.531785 1.773557 37 H 9.062089 2.474146 4.856481 4.875073 1.772128 38 H 8.709892 4.038314 2.607919 3.470406 3.481980 39 H 10.552867 4.316423 4.532601 4.583814 3.554033 40 H 13.930737 4.477540 6.132902 4.634448 6.440752 41 H 13.029245 5.793659 6.596469 6.109982 5.567809 42 H 11.780036 4.913428 3.572552 2.544423 6.844867 43 H 6.622370 5.148460 4.681865 5.396945 5.917533 44 H 11.016990 6.969719 4.771451 5.191001 7.127660 45 H 4.579729 6.834844 5.941211 7.096656 6.686529 46 H 4.594104 5.578122 4.441521 5.976148 3.856677 47 H 2.673828 8.949026 7.719947 9.129501 8.186914 48 H 2.673285 8.049716 6.655145 8.309858 6.110495 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983798 4.816386 0.000000 39 H 3.172110 4.713909 2.411605 0.000000 40 H 4.945629 6.135920 6.050703 4.946158 0.000000 41 H 4.526606 6.290911 4.766481 2.496797 4.293170 42 H 6.431146 7.187139 4.525697 5.368923 4.686401 43 H 6.811411 5.584020 6.681904 8.357013 9.336760 44 H 7.267938 8.342364 3.680391 4.659996 7.120952 45 H 7.986529 6.708154 7.486737 9.330539 11.168739 46 H 5.554964 4.968869 4.350239 6.025481 9.475620 47 H 9.725706 8.515250 8.840243 10.770719 13.271310 48 H 7.866939 7.239272 6.419522 8.091032 11.901746 41 42 43 44 45 41 H 0.000000 42 H 6.245873 0.000000 43 H 10.485728 7.604695 0.000000 44 H 5.789375 4.165970 9.320080 0.000000 45 H 11.665532 9.218067 2.251067 10.132393 0.000000 46 H 8.494192 7.927789 4.779869 7.380575 4.288990 47 H 13.217115 11.093155 4.694038 11.288019 2.451716 48 H 10.537392 10.067861 6.327535 8.914851 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745617 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7700622347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2692 1948. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000604 -0.000003452 -0.000002508 2 9 0.000000515 -0.000002464 -0.000000641 3 9 -0.000000216 0.000001699 0.000000566 4 8 -0.000000274 0.000001842 0.000000670 5 7 -0.000000107 -0.000001111 0.000003992 6 7 0.000000377 0.000000175 -0.000001703 7 7 0.000000342 0.000000208 0.000003918 8 7 0.000000065 -0.000001559 0.000006381 9 7 -0.000000531 0.000002573 -0.000000782 10 6 -0.000000208 0.000000440 0.000000152 11 6 0.000000019 -0.000000476 -0.000001648 12 6 0.000000288 -0.000001225 0.000001595 13 6 -0.000000334 0.000000515 0.000000128 14 6 -0.000000094 0.000001095 -0.000003334 15 6 0.000000486 -0.000001644 -0.000001664 16 6 -0.000000167 -0.000000867 0.000000053 17 6 -0.000000382 0.000002241 0.000000827 18 6 -0.000000209 -0.000001696 -0.000002382 19 6 0.000000704 -0.000000394 0.000000388 20 6 -0.000000590 0.000002675 0.000000850 21 6 0.000000134 -0.000002099 0.000004640 22 6 0.000000777 -0.000003261 -0.000002137 23 6 -0.000000507 0.000001344 0.000000014 24 6 0.000000292 -0.000000537 -0.000001705 25 6 -0.000000476 0.000000704 0.000006190 26 6 0.000000504 -0.000001745 -0.000002003 27 6 -0.000000299 0.000001433 -0.000001341 28 6 0.000000125 -0.000000945 -0.000001421 29 6 -0.000000611 0.000001968 -0.000000902 30 6 -0.000000182 0.000001120 -0.000001473 31 6 -0.000000091 0.000001830 -0.000001144 32 1 0.000000344 -0.000001426 -0.000002234 33 1 0.000000356 -0.000001698 0.000001627 34 1 0.000000499 -0.000002725 0.000001096 35 1 -0.000000380 0.000002337 -0.000002728 36 1 -0.000000211 0.000001830 -0.000003071 37 1 -0.000000109 0.000000852 -0.000004531 38 1 -0.000000349 0.000001723 0.000002126 39 1 -0.000000632 0.000003356 0.000001031 40 1 0.000000214 -0.000001548 -0.000000308 41 1 -0.000000877 0.000004079 0.000001049 42 1 0.000000582 -0.000003224 0.000003999 43 1 0.000000947 -0.000004308 -0.000002593 44 1 -0.000000377 0.000001434 0.000006946 45 1 0.000000608 -0.000002917 -0.000002639 46 1 -0.000000306 0.000001931 -0.000000734 47 1 0.000000398 -0.000001523 -0.000002173 48 1 -0.000000658 0.000003440 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006946 RMS 0.000001929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000740 RMS 0.000000122 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= 5.73D-11 DEPred=-3.02D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13360 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.71601632D-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: 0.43863 0.56137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49362 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 -0.00000 -0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 -0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 -0.00000 -0.00000 0.00000 -0.00000 2.18749 R16 2.94706 0.00000 0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 -0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85019 0.00000 0.00000 -0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 -0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 -0.00000 -0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 -0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R31 2.04561 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 -0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 0.00000 -0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 -0.00000 -0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R49 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R50 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R51 2.70911 0.00000 0.00000 -0.00000 0.00000 2.70911 A1 1.56148 -0.00000 -0.00000 0.00000 -0.00000 1.56148 A2 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A3 2.10167 -0.00000 -0.00000 -0.00000 -0.00000 2.10167 A4 1.90724 0.00000 0.00000 -0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 -0.00000 -0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 -0.00000 -0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90343 A11 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 -0.00000 0.00000 -0.00000 1.91026 A14 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 -0.00000 0.00000 1.87535 A24 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A25 1.94261 0.00000 0.00000 -0.00000 0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 -0.00000 -0.00000 -0.00000 -0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 -0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 -0.00000 -0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 -0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A38 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 0.00000 -0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 -0.00000 -0.00000 0.00000 -0.00000 2.13099 A43 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 -0.00000 0.00000 2.07565 A47 2.20742 -0.00000 -0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 -0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 -0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 3.14031 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00270 0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.555225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750006 -1.737061 2.564736 2 9 0 -3.544777 -1.107370 1.738456 3 9 0 -7.011342 -1.099635 -1.401421 4 8 0 -0.866044 0.263489 -1.274690 5 7 0 -2.120263 2.042330 0.700333 6 7 0 1.542524 -1.025597 0.240069 7 7 0 -1.828661 2.733625 -0.426329 8 7 0 -3.467584 3.764087 0.718057 9 7 0 8.636035 0.981144 -1.648119 10 6 0 -1.556169 -0.220557 -0.145400 11 6 0 -0.890703 -1.571306 0.260465 12 6 0 -1.423962 0.804104 1.004488 13 6 0 -3.034905 -0.459611 -0.480262 14 6 0 -0.808300 -2.532556 -0.929250 15 6 0 0.475831 -1.395610 0.874108 16 6 0 -3.959173 -0.888797 0.467915 17 6 0 -3.520969 -0.258239 -1.770971 18 6 0 2.648811 -0.981799 1.064798 19 6 0 -5.295036 -1.111728 0.193883 20 6 0 -4.854973 -0.468480 -2.098802 21 6 0 -3.099368 2.671312 1.364273 22 6 0 2.405620 -1.334660 2.360993 23 6 0 -5.718575 -0.891588 -1.105078 24 6 0 3.945438 -0.568350 0.497399 25 6 0 -2.664434 3.753310 -0.371654 26 6 0 5.125019 -0.624063 1.248528 27 6 0 4.006334 -0.107670 -0.821913 28 6 0 6.332199 -0.226190 0.702671 29 6 0 5.208919 0.291833 -1.378936 30 6 0 6.379049 0.234984 -0.616898 31 6 0 7.627761 0.647631 -1.187549 32 1 0 -1.534387 -2.011846 1.025331 33 1 0 -0.367360 1.031239 1.152866 34 1 0 -1.840873 0.414380 1.931297 35 1 0 -0.152131 -2.126610 -1.698677 36 1 0 -1.796699 -2.698735 -1.361672 37 1 0 -0.410322 -3.496110 -0.604033 38 1 0 -1.061909 1.216698 -1.354006 39 1 0 -2.822826 0.065052 -2.532460 40 1 0 -5.975417 -1.444178 0.967237 41 1 0 -5.224029 -0.310136 -3.104700 42 1 0 -3.501619 2.306763 2.298591 43 1 0 3.091890 -1.375260 3.193040 44 1 0 -2.689584 4.510788 -1.142074 45 1 0 5.107733 -0.987297 2.269384 46 1 0 3.094599 -0.066065 -1.404042 47 1 0 7.240176 -0.273789 1.292394 48 1 0 5.246049 0.648946 -2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418643 0.000000 3 F 8.739292 4.677175 0.000000 4 O 4.621148 4.258392 6.295939 0.000000 5 N 5.098847 3.609369 6.181583 2.939057 0.000000 6 N 2.557018 5.304006 8.710258 3.123690 4.800003 7 N 5.965150 4.731235 6.519576 2.783508 1.353620 8 N 7.173627 4.977777 6.380141 4.795127 2.186329 9 N 9.344852 12.814170 15.787049 9.536456 11.060709 10 C 3.868212 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073076 6.359761 2.392442 3.842352 12 C 3.690261 2.947930 6.374280 2.407943 1.452773 13 C 5.022892 2.366911 4.131611 2.420320 2.913775 14 C 3.907566 4.078739 6.383881 2.817895 5.030544 15 C 1.746420 4.122556 7.830925 3.028295 4.311535 16 C 5.224229 1.354168 3.585332 3.732544 3.468013 17 C 6.263105 3.610770 3.609324 2.750840 3.655399 18 C 2.534896 6.231381 9.970691 4.402062 5.658821 19 C 6.523382 2.334337 2.343256 4.864555 4.503749 20 C 7.400923 4.104795 2.352578 4.138416 4.649512 21 C 5.974324 3.823197 6.096938 4.213013 1.339807 22 C 1.715954 5.987189 10.143479 5.145489 5.886041 23 C 7.484978 3.585755 1.342516 4.990994 4.981489 24 C 3.981276 7.611444 11.132781 5.194479 6.606781 25 C 7.101053 5.371570 6.595991 4.028465 2.091107 26 C 4.702330 8.697067 12.431398 6.561038 7.739786 27 C 4.972724 8.035805 11.077410 4.907426 6.668952 28 C 6.075434 9.970154 13.536624 7.480939 8.751589 29 C 6.288948 9.396972 12.299247 6.075924 7.816938 30 C 6.760021 10.287464 13.479587 7.274949 8.788624 31 C 8.189623 11.681915 14.744559 8.502934 10.026628 32 H 2.768343 2.316957 6.059562 3.303623 4.109163 33 H 3.302328 3.874602 7.430176 2.594447 2.073587 34 H 3.426747 2.292640 6.335062 3.354312 2.059989 35 H 4.375190 4.935867 6.942033 2.530220 5.197005 36 H 4.777782 3.898591 5.454466 3.106197 5.180180 37 H 3.805485 4.584554 7.067700 3.846043 5.941346 38 H 5.231087 4.596655 6.384622 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334600 3.854111 40 H 6.918750 2.572204 2.608139 5.835071 5.204728 41 H 8.358691 5.187642 2.592095 4.761304 5.444790 42 H 5.873641 3.460046 6.132846 4.887695 2.128966 43 H 2.451548 6.799479 11.102267 6.189616 6.712678 44 H 8.037838 6.371225 7.086727 4.624114 3.132391 45 H 4.431611 8.669615 12.663310 7.057687 7.992778 46 H 4.903115 7.418956 10.158657 3.976434 6.005706 47 H 6.773650 10.826312 14.527368 8.519941 9.660888 48 H 7.111389 9.874373 12.421815 6.227051 8.113323 6 7 8 9 10 6 N 0.000000 7 N 5.093204 0.000000 8 N 6.947714 2.248898 0.000000 9 N 7.609872 10.680534 12.642830 0.000000 10 C 3.224682 2.979994 4.502939 10.372236 0.000000 11 C 2.493755 4.459134 5.942737 10.045718 1.559517 12 C 3.568219 2.435994 3.608315 10.405345 1.545850 13 C 4.668199 3.413896 4.411667 11.817382 1.534907 14 C 3.027311 5.387646 7.030870 10.102392 2.553246 15 C 1.294894 4.904324 6.495949 8.865637 2.559134 16 C 5.508112 4.296591 4.685463 12.907887 2.568488 17 C 5.502007 3.690965 4.730457 12.220634 2.550361 18 C 1.380567 6.006295 7.749449 6.860023 4.441388 19 C 6.838259 5.214130 5.233346 14.207316 3.858552 20 C 6.834374 4.712664 5.270120 13.576149 3.841790 21 C 6.039713 2.196551 1.321868 12.233187 3.608807 22 C 2.310579 6.499941 7.949276 7.762345 4.818610 23 C 7.385861 5.360438 5.483255 14.486436 4.323990 24 C 2.459530 6.715394 8.589039 5.385711 5.549939 25 C 6.396144 1.319570 1.353749 11.705335 4.131714 26 C 3.743326 7.901448 9.662820 4.826437 6.836968 27 C 2.835622 6.502046 8.556954 4.827242 5.604628 28 C 4.877913 8.754129 10.581035 3.505928 7.933826 29 C 4.218916 7.509816 9.577873 3.506099 6.895692 30 C 5.071038 8.581726 10.544803 2.591169 7.962256 31 C 6.470540 9.713637 11.681196 1.157571 9.283555 32 H 3.325163 4.971258 6.098612 10.933564 2.140047 33 H 2.951513 2.743606 4.155588 9.429164 2.160037 34 H 4.047364 3.307180 3.916463 11.085984 2.190176 35 H 2.800504 5.296367 7.178659 9.321617 2.831436 36 H 4.063912 5.512389 6.991796 11.066414 2.771018 37 H 3.260300 6.391624 7.987818 10.147537 3.500365 38 H 3.788408 1.936378 4.070615 9.705262 1.941835 39 H 5.285141 3.541953 4.966330 11.529388 2.717360 40 H 7.564617 6.049103 5.785961 15.040506 4.718577 41 H 7.581927 5.288353 5.856438 13.996085 4.713669 42 H 6.386354 3.225862 2.150125 12.831852 4.018111 43 H 3.353033 7.361697 8.692820 7.728325 5.838062 44 H 7.104409 2.100426 2.150102 11.873673 4.966248 45 H 4.102475 8.320198 9.925640 5.627655 7.129282 46 H 2.456163 5.747405 7.888955 5.644797 4.820548 47 H 5.842588 9.707849 11.458204 3.488538 8.913235 48 H 4.847531 7.635383 9.765435 3.488565 7.219183 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075136 0.000000 15 C 1.508258 2.909460 3.877587 2.488723 0.000000 16 C 3.150295 3.095339 1.391945 3.818640 4.482311 17 C 3.573398 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447535 5.913081 4.281670 2.220235 19 C 4.428746 4.394622 2.447022 4.838489 5.817749 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908809 2.534344 3.634439 6.131027 5.437110 22 C 3.915862 4.591309 6.199820 4.752888 2.436930 23 C 5.063108 5.076351 2.789100 5.180202 6.522414 24 C 4.944727 5.565180 7.049315 5.337739 3.586703 25 C 5.647763 3.482866 4.230573 6.577861 6.158292 26 C 6.169478 6.707337 8.342669 6.602223 4.727624 27 C 5.224438 5.801309 7.058303 5.391873 4.123073 28 C 7.360380 7.830111 9.444388 7.679142 5.974444 29 C 6.585159 7.066700 8.326640 6.662306 5.506886 30 C 7.541999 7.989980 9.440533 7.708102 6.303167 31 C 8.921024 9.314677 10.743310 9.019282 7.718508 32 H 1.092440 2.818191 2.632071 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150937 2.584236 34 H 2.763594 1.088427 2.829345 4.234781 3.124233 35 H 2.166123 4.184943 3.545957 1.089664 2.747348 36 H 2.173305 4.243529 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717033 38 H 3.226266 2.421531 2.732426 3.781751 3.762086 39 H 3.769774 3.874664 2.128794 3.657344 4.961792 40 H 5.135173 5.076604 3.422168 5.610734 6.452103 41 H 5.629618 5.706792 3.420859 5.400962 7.035451 42 H 5.100025 2.872167 3.948756 6.410299 5.617546 43 H 4.949695 5.471042 7.202026 5.791726 3.495944 44 H 6.495765 4.466435 5.026143 7.293368 6.997884 45 H 6.352800 6.890002 8.610550 6.900619 4.854692 46 H 4.573726 5.193804 6.211205 4.641296 3.716934 47 H 8.298170 8.735675 10.428525 8.649607 6.869484 48 H 7.048106 7.490961 8.572900 6.996062 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828712 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770557 4.311586 6.817365 4.527931 4.993329 22 C 6.655308 7.304537 1.365202 8.002885 8.564826 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911158 7.809539 1.474491 9.261411 9.175917 25 C 4.891869 4.334082 7.260525 5.559540 5.060139 26 C 9.121512 9.165386 2.508653 10.484638 10.527538 27 C 8.106980 7.588390 2.483274 9.410391 8.960100 28 C 10.315352 10.158978 3.777489 11.672002 11.535153 29 C 9.426487 8.755982 3.761400 10.713394 10.118211 30 C 10.455551 9.979254 4.268880 11.779442 11.353156 31 C 11.805008 11.200677 5.702460 13.114968 12.565617 32 H 2.729750 3.852395 4.308329 3.955249 4.813364 33 H 4.129991 4.489636 3.627308 5.458384 5.741183 34 H 2.885646 4.120913 4.780941 4.156784 5.109397 35 H 4.551909 3.852935 4.097885 5.573262 5.002621 36 H 3.361482 3.016066 5.347728 4.144479 3.856220 37 H 4.532272 4.639145 4.297099 5.493849 5.581738 38 H 4.018289 2.897632 4.945043 5.073154 4.216856 39 H 3.347142 1.082491 6.631363 3.863881 2.145305 40 H 2.150119 3.863748 8.637166 1.082366 3.407048 41 H 3.833835 2.163779 8.934062 3.395327 1.083100 42 H 3.711110 4.810504 7.082702 4.396842 5.373137 43 H 7.574987 8.343802 2.209195 8.910943 9.590540 44 H 5.775764 4.881632 7.971026 6.339231 5.513379 45 H 9.244662 9.555653 2.738130 10.608525 10.890626 46 H 7.344168 6.628522 2.670668 8.604228 7.990013 47 H 11.246484 11.188685 4.651205 12.611122 12.563070 48 H 9.763956 8.836360 4.628265 10.997769 10.167151 21 22 23 24 25 21 C 0.000000 22 C 6.880855 0.000000 23 C 5.064799 8.843783 0.000000 24 C 7.802319 2.535992 9.801304 0.000000 25 C 2.091251 7.685067 5.607206 7.944961 0.000000 26 C 8.860781 3.022856 11.099304 1.399540 9.080857 27 C 7.936823 3.768114 9.760562 1.398756 7.720690 28 C 9.888766 4.404175 12.203764 2.419884 9.895959 29 C 9.067236 4.948842 10.994799 2.420110 8.659454 30 C 9.985045 5.207663 12.159769 2.794542 9.706872 31 C 11.210638 6.617582 13.435054 4.228139 10.781476 32 H 4.949345 4.215001 4.827116 5.691298 6.038675 33 H 3.193494 3.840113 6.118095 4.646347 3.874323 34 H 2.645576 4.612644 5.095262 6.041789 4.138875 35 H 6.409987 4.863147 5.732621 4.903162 6.530400 36 H 6.161586 5.777407 4.325822 6.400533 6.584982 37 H 7.010157 4.625233 5.933981 5.362610 7.595335 38 H 3.695427 5.686335 5.117750 5.629176 3.157135 39 H 4.696125 7.296693 3.367186 7.442489 4.277548 40 H 5.036522 8.496843 2.160049 9.970516 6.306276 41 H 5.777105 9.441133 2.140363 9.854994 5.525637 42 H 1.080579 6.939692 5.170039 8.183472 3.150172 43 H 7.619108 1.079313 9.814889 2.940431 8.493794 44 H 3.135821 8.508928 6.193692 8.515223 1.080719 45 H 9.031122 2.725889 11.340419 2.160181 9.479189 46 H 7.315875 4.032309 8.856799 2.142823 6.987124 47 H 10.751045 5.063623 13.193133 3.402070 10.820715 48 H 9.376444 5.889393 11.147967 3.402579 8.736903 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806133 6.143109 8.073156 7.520613 8.388542 33 H 5.737194 4.932146 6.831390 6.168600 7.019980 34 H 7.075887 6.484021 8.289689 7.789238 8.607706 35 H 6.228321 4.705068 7.171095 5.889988 7.028775 36 H 7.682942 6.378100 8.743796 7.617249 8.718042 37 H 6.505432 5.570983 7.606671 6.820914 7.747051 38 H 6.959861 5.265374 7.809269 6.338714 7.541549 39 H 8.828306 7.042246 9.714184 8.117326 9.400679 40 H 11.134245 10.228522 12.370566 11.558877 12.568290 41 H 11.231738 9.510610 12.167560 10.591838 11.879298 42 H 9.171219 8.481532 10.279435 9.667348 10.508089 43 H 2.911879 4.308462 4.245221 5.306975 5.283364 44 H 9.651409 8.140514 10.355415 8.957792 10.039842 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867632 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793601 0.000000 33 H 8.339464 3.261685 0.000000 34 H 9.971792 2.607926 1.776995 0.000000 35 H 8.275529 3.056800 4.260239 4.741855 0.000000 36 H 10.002447 2.497681 4.720024 4.531786 1.773557 37 H 9.062112 2.474144 4.856484 4.875070 1.772128 38 H 8.709875 4.038314 2.607912 3.470405 3.481983 39 H 10.552865 4.316417 4.532600 4.583818 3.554039 40 H 13.930730 4.477541 6.132900 4.634448 6.440767 41 H 13.029248 5.793654 6.596469 6.109987 5.567821 42 H 11.780025 4.913408 3.572566 2.544425 6.844854 43 H 6.622370 5.148460 4.681875 5.396939 5.917524 44 H 11.016972 6.969712 4.771450 5.191000 7.127660 45 H 4.579729 6.834847 5.941190 7.096628 6.686533 46 H 4.594104 5.578120 4.441510 5.976135 3.856671 47 H 2.673828 8.949029 7.719920 9.129469 8.186919 48 H 2.673286 8.049716 6.655124 8.309838 6.110494 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983791 4.816387 0.000000 39 H 3.172097 4.713903 2.411611 0.000000 40 H 4.945646 6.135927 6.050701 4.946158 0.000000 41 H 4.526604 6.290909 4.766486 2.496798 4.293170 42 H 6.431119 7.187119 4.525692 5.368899 4.686336 43 H 6.811409 5.584018 6.681910 8.357016 9.336756 44 H 7.267922 8.342358 3.680390 4.659988 7.120921 45 H 7.986538 6.708175 7.486724 9.330537 11.168731 46 H 5.554957 4.968873 4.350235 6.025482 9.475619 47 H 9.725715 8.515275 8.840226 10.770716 13.271301 48 H 7.866937 7.239284 6.419510 8.091032 11.901743 41 42 43 44 45 41 H 0.000000 42 H 6.245832 0.000000 43 H 10.485729 7.604715 0.000000 44 H 5.789354 4.165970 9.320097 0.000000 45 H 11.665532 9.218060 2.251062 10.132381 0.000000 46 H 8.494197 7.927792 4.779870 7.380581 4.288990 47 H 13.217116 11.093143 4.694036 11.288000 2.451716 48 H 10.537396 10.067858 6.327537 8.914846 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745628 0.0626623 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7715274057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1625 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3328 560. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000722 -0.000003524 -0.000002444 2 9 0.000000499 -0.000002553 -0.000000416 3 9 -0.000000314 0.000001658 0.000000477 4 8 -0.000000370 0.000001685 0.000000724 5 7 0.000000074 -0.000001066 0.000003512 6 7 0.000000239 -0.000000405 -0.000001713 7 7 -0.000000254 0.000000454 0.000004308 8 7 0.000000133 -0.000001071 0.000006306 9 7 -0.000000562 0.000002441 -0.000000805 10 6 -0.000000006 0.000000144 0.000000234 11 6 0.000000092 -0.000000437 -0.000001833 12 6 0.000000239 -0.000001450 0.000001582 13 6 -0.000000097 0.000000549 0.000000289 14 6 -0.000000163 0.000001221 -0.000003155 15 6 0.000000249 -0.000001169 -0.000001887 16 6 0.000000117 -0.000000796 -0.000000098 17 6 -0.000000470 0.000002318 0.000000720 18 6 0.000000286 -0.000001382 -0.000001994 19 6 0.000000102 -0.000000486 -0.000000008 20 6 -0.000000555 0.000002699 0.000000793 21 6 0.000000304 -0.000002024 0.000004630 22 6 0.000000688 -0.000003154 -0.000002382 23 6 -0.000000254 0.000001307 0.000000422 24 6 0.000000147 -0.000000580 -0.000001709 25 6 -0.000000199 0.000000397 0.000005984 26 6 0.000000280 -0.000001600 -0.000002131 27 6 -0.000000247 0.000001222 -0.000001012 28 6 0.000000200 -0.000000871 -0.000001757 29 6 -0.000000510 0.000002050 -0.000000930 30 6 -0.000000263 0.000000979 -0.000001214 31 6 -0.000000012 0.000001985 -0.000001158 32 1 0.000000346 -0.000001497 -0.000002241 33 1 0.000000278 -0.000001620 0.000001650 34 1 0.000000506 -0.000002755 0.000001184 35 1 -0.000000385 0.000002310 -0.000002766 36 1 -0.000000272 0.000001785 -0.000003114 37 1 -0.000000042 0.000000790 -0.000004582 38 1 -0.000000396 0.000001797 0.000002086 39 1 -0.000000675 0.000003389 0.000000970 40 1 0.000000310 -0.000001571 -0.000000285 41 1 -0.000000816 0.000004083 0.000001091 42 1 0.000000555 -0.000003295 0.000004227 43 1 0.000000892 -0.000004315 -0.000002596 44 1 -0.000000440 0.000001461 0.000007050 45 1 0.000000651 -0.000003004 -0.000002617 46 1 -0.000000360 0.000002034 -0.000000783 47 1 0.000000391 -0.000001603 -0.000002206 48 1 -0.000000640 0.000003471 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007050 RMS 0.000001922 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 0.000000049 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.36D-11 DEPred=-3.56D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.33065424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56785 0.43215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 -0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55821 R15 2.18749 -0.00000 0.00000 -0.00000 -0.00000 2.18749 R16 2.94706 -0.00000 -0.00000 0.00000 0.00000 2.94706 R17 2.92123 -0.00000 0.00000 -0.00000 -0.00000 2.92123 R18 2.90055 0.00000 -0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 -0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 0.00000 -0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 R24 2.63040 0.00000 -0.00000 -0.00000 -0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 0.00000 2.61119 R30 2.62613 -0.00000 -0.00000 0.00000 -0.00000 2.62613 R31 2.04561 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.150688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.737036 2.564742 2 9 0 -3.544779 -1.107375 1.738452 3 9 0 -7.011335 -1.099655 -1.401435 4 8 0 -0.866044 0.263500 -1.274684 5 7 0 -2.120276 2.042333 0.700338 6 7 0 1.542527 -1.025592 0.240070 7 7 0 -1.828676 2.733629 -0.426323 8 7 0 -3.467600 3.764087 0.718066 9 7 0 8.636046 0.981110 -1.648131 10 6 0 -1.556171 -0.220551 -0.145397 11 6 0 -0.890701 -1.571298 0.260468 12 6 0 -1.423971 0.804109 1.004494 13 6 0 -3.034905 -0.459610 -0.480264 14 6 0 -0.808295 -2.532548 -0.929247 15 6 0 0.475833 -1.395598 0.874111 16 6 0 -3.959173 -0.888803 0.467910 17 6 0 -3.520966 -0.258239 -1.770973 18 6 0 2.648813 -0.981789 1.064800 19 6 0 -5.295034 -1.111740 0.193874 20 6 0 -4.854968 -0.468486 -2.098808 21 6 0 -3.099381 2.671313 1.364281 22 6 0 2.405621 -1.334638 2.360998 23 6 0 -5.718570 -0.891600 -1.105087 24 6 0 3.945442 -0.568348 0.497398 25 6 0 -2.664452 3.753312 -0.371646 26 6 0 5.125025 -0.624075 1.248523 27 6 0 4.006337 -0.107663 -0.821913 28 6 0 6.332206 -0.226211 0.702663 29 6 0 5.208924 0.291831 -1.378938 30 6 0 6.379056 0.234968 -0.616904 31 6 0 7.627771 0.647605 -1.187558 32 1 0 -1.534384 -2.011840 1.025334 33 1 0 -0.367369 1.031248 1.152875 34 1 0 -1.840882 0.414382 1.931300 35 1 0 -0.152128 -2.126599 -1.698675 36 1 0 -1.796694 -2.698731 -1.361668 37 1 0 -0.410313 -3.496100 -0.604031 38 1 0 -1.061914 1.216708 -1.354000 39 1 0 -2.822823 0.065058 -2.532460 40 1 0 -5.975416 -1.444195 0.967225 41 1 0 -5.224022 -0.310142 -3.104708 42 1 0 -3.501629 2.306763 2.298599 43 1 0 3.091889 -1.375231 3.193046 44 1 0 -2.689604 4.510791 -1.142067 45 1 0 5.107739 -0.987314 2.269377 46 1 0 3.094601 -0.066048 -1.404038 47 1 0 7.240185 -0.273821 1.292383 48 1 0 5.246054 0.648947 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418642 0.000000 3 F 8.739292 4.677175 0.000000 4 O 4.621141 4.258392 6.295940 0.000000 5 N 5.098837 3.609369 6.181586 2.939057 0.000000 6 N 2.557018 5.304010 8.710258 3.123692 4.800014 7 N 5.965141 4.731233 6.519575 2.783508 1.353620 8 N 7.173616 4.977779 6.380151 4.795129 2.186329 9 N 9.344851 12.814180 15.787051 9.536463 11.060739 10 C 3.868207 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073075 6.359759 2.392442 3.842352 12 C 3.690253 2.947930 6.374281 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913775 14 C 3.907570 4.078735 6.383874 2.817897 5.030544 15 C 1.746421 4.122557 7.830925 3.028293 4.311537 16 C 5.224228 1.354168 3.585332 3.732544 3.468014 17 C 6.263103 3.610770 3.609324 2.750841 3.655399 18 C 2.534896 6.231385 9.970691 4.402062 5.658830 19 C 6.523382 2.334337 2.343256 4.864555 4.503751 20 C 7.400922 4.104795 2.352578 4.138417 4.649513 21 C 5.974313 3.823201 6.096947 4.213015 1.339807 22 C 1.715954 5.987192 10.143480 5.145485 5.886040 23 C 7.484977 3.585755 1.342516 4.990995 4.981491 24 C 3.981276 7.611450 11.132781 5.194481 6.606797 25 C 7.101043 5.371570 6.595995 4.028466 2.091107 26 C 4.702330 8.697074 12.431399 6.561041 7.739807 27 C 4.972724 8.035810 11.077410 4.907429 6.668967 28 C 6.075434 9.970163 13.536626 7.480944 8.751614 29 C 6.288948 9.396979 12.299247 6.075929 7.816958 30 C 6.760021 10.287472 13.479588 7.274955 8.788648 31 C 8.189623 11.681924 14.744561 8.502941 10.026656 32 H 2.768344 2.316956 6.059562 3.303624 4.109162 33 H 3.302316 3.874602 7.430177 2.594447 2.073587 34 H 3.426740 2.292640 6.335063 3.354312 2.059988 35 H 4.375195 4.935862 6.942023 2.530220 5.197005 36 H 4.777786 3.898584 5.454458 3.106201 5.180180 37 H 3.805492 4.584551 7.067694 3.846044 5.941346 38 H 5.231080 4.596655 6.384622 0.976351 2.453996 39 H 6.480286 4.487371 4.492150 2.334601 3.854111 40 H 6.918750 2.572204 2.608139 5.835071 5.204730 41 H 8.358689 5.187642 2.592095 4.761305 5.444791 42 H 5.873630 3.460052 6.132860 4.887697 2.128966 43 H 2.451548 6.799482 11.102268 6.189610 6.712674 44 H 8.037828 6.371224 7.086730 4.624115 3.132391 45 H 4.431610 8.669623 12.663311 7.057690 7.992799 46 H 4.903116 7.418960 10.158656 3.976435 6.005715 47 H 6.773649 10.826321 14.527370 8.519946 9.660916 48 H 7.111389 9.874379 12.421816 6.227056 8.113342 6 7 8 9 10 6 N 0.000000 7 N 5.093214 0.000000 8 N 6.947725 2.248898 0.000000 9 N 7.609873 10.680568 12.642867 0.000000 10 C 3.224686 2.979993 4.502941 10.372245 0.000000 11 C 2.493755 4.459134 5.942739 10.045718 1.559517 12 C 3.568229 2.435994 3.608314 10.405368 1.545850 13 C 4.668201 3.413894 4.411671 11.817389 1.534907 14 C 3.027307 5.387646 7.030872 10.102384 2.553246 15 C 1.294894 4.904325 6.495950 8.865637 2.559135 16 C 5.508115 4.296589 4.685468 12.907894 2.568487 17 C 5.502008 3.690962 4.730462 12.220639 2.550361 18 C 1.380567 6.006304 7.749457 6.860023 4.441390 19 C 6.838260 5.214129 5.233353 14.207321 3.858552 20 C 6.834373 4.712662 5.270127 13.576151 3.841790 21 C 6.039724 2.196551 1.321868 12.233219 3.608809 22 C 2.310579 6.499940 7.949274 7.762345 4.818609 23 C 7.385861 5.360437 5.483264 14.486440 4.323989 24 C 2.459530 6.715411 8.589056 5.385711 5.549944 25 C 6.396154 1.319570 1.353749 11.705373 4.131715 26 C 3.743325 7.901471 9.662844 4.826437 6.836974 27 C 2.835623 6.502062 8.556970 4.827242 5.604633 28 C 4.877912 8.754157 10.581064 3.505928 7.933834 29 C 4.218917 7.509839 9.577895 3.506099 6.895699 30 C 5.071038 8.581754 10.544831 2.591169 7.962264 31 C 6.470541 9.713669 11.681229 1.157571 9.283564 32 H 3.325162 4.971256 6.098613 10.933563 2.140047 33 H 2.951526 2.743608 4.155587 9.429190 2.160037 34 H 4.047375 3.307180 3.916462 11.086006 2.190176 35 H 2.800501 5.296367 7.178661 9.321610 2.831435 36 H 4.063909 5.512389 6.991798 11.066406 2.771019 37 H 3.260292 6.391624 7.987820 10.147520 3.500365 38 H 3.788414 1.936378 4.070618 9.705279 1.941835 39 H 5.285142 3.541950 4.966334 11.529391 2.717361 40 H 7.564618 6.049102 5.785968 15.040512 4.718576 41 H 7.581925 5.288351 5.856446 13.996086 4.713669 42 H 6.386363 3.225862 2.150125 12.831881 4.018114 43 H 3.353033 7.361693 8.692814 7.728325 5.838060 44 H 7.104419 2.100426 2.150102 11.873714 4.966248 45 H 4.102473 8.320220 9.925665 5.627656 7.129288 46 H 2.456165 5.747415 7.888963 5.644797 4.820552 47 H 5.842587 9.707880 11.458237 3.488539 8.913244 48 H 4.847533 7.635404 9.765456 3.488565 7.219190 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905341 3.075134 0.000000 15 C 1.508258 2.909461 3.877587 2.488723 0.000000 16 C 3.150294 3.095339 1.391945 3.818635 4.482311 17 C 3.573398 3.637195 1.393821 3.638621 4.925897 18 C 3.677313 4.447543 5.913083 4.281667 2.220235 19 C 4.428744 4.394623 2.447022 4.838483 5.817749 20 C 4.743183 4.798095 2.435651 4.690819 6.173753 21 C 4.908810 2.534343 3.634443 6.131028 5.437112 22 C 3.915862 4.591308 6.199819 4.752889 2.436930 23 C 5.063107 5.076352 2.789100 5.180196 6.522413 24 C 4.944727 5.565193 7.049318 5.337734 3.586703 25 C 5.647764 3.482866 4.230573 6.577862 6.158293 26 C 6.169477 6.707354 8.342674 6.602214 4.727623 27 C 5.224439 5.801322 7.058306 5.391871 4.123073 28 C 7.360380 7.830130 9.444393 7.679133 5.974443 29 C 6.585160 7.066716 8.326644 6.662302 5.506887 30 C 7.541999 7.989999 9.440539 7.708095 6.303167 31 C 8.921024 9.314698 10.743316 9.019274 7.718508 32 H 1.092440 2.818190 2.632073 2.149123 2.107983 33 H 2.800627 1.090878 3.464902 4.150938 2.584237 34 H 2.763594 1.088427 2.829345 4.234780 3.124236 35 H 2.166123 4.184943 3.545953 1.089664 2.747349 36 H 2.173305 4.243528 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226267 2.421532 2.732425 3.781752 3.762086 39 H 3.769774 3.874664 2.128794 3.657344 4.961791 40 H 5.135171 5.076604 3.422168 5.610727 6.452103 41 H 5.629617 5.706792 3.420859 5.400959 7.035450 42 H 5.100027 2.872167 3.948762 6.410301 5.617548 43 H 4.949695 5.471040 7.202025 5.791729 3.495944 44 H 6.495765 4.466435 5.026142 7.293369 6.997885 45 H 6.352798 6.890019 8.610554 6.900609 4.854690 46 H 4.573728 5.193812 6.211207 4.641297 3.716936 47 H 8.298168 8.735697 10.428531 8.649596 6.869483 48 H 7.048107 7.490976 8.572904 6.996059 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635541 6.828712 0.000000 19 C 1.381782 2.781440 7.992503 0.000000 20 C 2.750847 1.389691 8.159573 2.421535 0.000000 21 C 3.770563 4.311592 6.817373 4.527939 4.993336 22 C 6.655310 7.304536 1.365201 8.002886 8.564825 23 C 2.360044 2.382019 8.644631 1.383888 1.382866 24 C 7.911162 7.809540 1.474491 9.261414 9.175917 25 C 4.891870 4.334083 7.260533 5.559542 5.060141 26 C 9.121517 9.165388 2.508652 10.484642 10.527539 27 C 8.106983 7.588391 2.483274 9.410393 8.960099 28 C 10.315359 10.158981 3.777489 11.672007 11.535155 29 C 9.426492 8.755984 3.761400 10.713398 10.118212 30 C 10.455557 9.979257 4.268880 11.779447 11.353157 31 C 11.805015 11.200681 5.702461 13.114973 12.565619 32 H 2.729750 3.852397 4.308329 3.955249 4.813365 33 H 4.129991 4.489636 3.627318 5.458384 5.741183 34 H 2.885647 4.120914 4.780950 4.156785 5.109397 35 H 4.551903 3.852929 4.097884 5.573254 5.002614 36 H 3.361475 3.016065 5.347726 4.144470 3.856217 37 H 4.532269 4.639145 4.297093 5.493844 5.581735 38 H 4.018288 2.897631 4.945046 5.073154 4.216855 39 H 3.347142 1.082491 6.631362 3.863881 2.145305 40 H 2.150119 3.863748 8.637168 1.082366 3.407048 41 H 3.833835 2.163779 8.934060 3.395327 1.083100 42 H 3.711119 4.810512 7.082709 4.396854 5.373148 43 H 7.574989 8.343801 2.209195 8.910945 9.590539 44 H 5.775764 4.881632 7.971035 6.339232 5.513379 45 H 9.244667 9.555654 2.738129 10.608528 10.890627 46 H 7.344170 6.628522 2.670668 8.604229 7.990012 47 H 11.246491 11.188689 4.651205 12.611127 12.563072 48 H 9.763960 8.836362 4.628265 10.997772 10.167151 21 22 23 24 25 21 C 0.000000 22 C 6.880853 0.000000 23 C 5.064808 8.843784 0.000000 24 C 7.802334 2.535992 9.801305 0.000000 25 C 2.091251 7.685065 5.607208 7.944978 0.000000 26 C 8.860803 3.022856 11.099306 1.399540 9.080882 27 C 7.936837 3.768114 9.760562 1.398756 7.720706 28 C 9.888793 4.404175 12.203767 2.419884 9.895989 29 C 9.067256 4.948841 10.994801 2.420110 8.659477 30 C 9.985071 5.207663 12.159772 2.794542 9.706901 31 C 11.210667 6.617582 13.435057 4.228140 10.781511 32 H 4.949345 4.215001 4.827116 5.691298 6.038674 33 H 3.193492 3.840111 6.118095 4.646364 3.874324 34 H 2.645575 4.612646 5.095263 6.041803 4.138875 35 H 6.409988 4.863150 5.732612 4.903158 6.530400 36 H 6.161588 5.777408 4.325814 6.400529 6.584984 37 H 7.010158 4.625234 5.933976 5.362599 7.595335 38 H 3.695430 5.686332 5.117750 5.629184 3.157136 39 H 4.696130 7.296691 3.367186 7.442489 4.277548 40 H 5.036530 8.496845 2.160049 9.970519 6.306278 41 H 5.777112 9.441132 2.140363 9.854993 5.525639 42 H 1.080579 6.939690 5.170051 8.183486 3.150172 43 H 7.619103 1.079313 9.814889 2.940430 8.493789 44 H 3.135821 8.508926 6.193693 8.515241 1.080719 45 H 9.031144 2.725889 11.340421 2.160180 9.479214 46 H 7.315883 4.032308 8.856799 2.142823 6.987133 47 H 10.751074 5.063623 13.193136 3.402070 10.820749 48 H 9.376462 5.889392 11.147968 3.402579 8.736925 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806131 6.143110 8.073154 7.520613 8.388541 33 H 5.737215 4.932161 6.831413 6.168619 7.020003 34 H 7.075905 6.484034 8.289710 7.789254 8.607725 35 H 6.228314 4.705066 7.171087 5.889984 7.028769 36 H 7.682935 6.378098 8.743789 7.617246 8.718036 37 H 6.505417 5.570976 7.606654 6.820904 7.747036 38 H 6.959872 5.265382 7.809283 6.338725 7.541563 39 H 8.828308 7.042246 9.714186 8.117327 9.400681 40 H 11.134249 10.228525 12.370571 11.558881 12.568295 41 H 11.231738 9.510609 12.167560 10.591837 11.879298 42 H 9.171239 8.481545 10.279459 9.667366 10.508113 43 H 2.911879 4.308460 4.245221 5.306973 5.283363 44 H 9.651435 8.140531 10.355447 8.957817 10.039873 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339489 3.261683 0.000000 34 H 9.971813 2.607924 1.776995 0.000000 35 H 8.275523 3.056800 4.260242 4.741856 0.000000 36 H 10.002440 2.497680 4.720025 4.531784 1.773557 37 H 9.062096 2.474145 4.856484 4.875069 1.772128 38 H 8.709891 4.038314 2.607913 3.470406 3.481983 39 H 10.552868 4.316419 4.532600 4.583818 3.554035 40 H 13.930736 4.477540 6.132900 4.634449 6.440759 41 H 13.029248 5.793656 6.596469 6.109987 5.567813 42 H 11.780052 4.913409 3.572563 2.544424 6.844856 43 H 6.622369 5.148461 4.681870 5.396939 5.917528 44 H 11.017009 6.969711 4.771451 5.191000 7.127660 45 H 4.579729 6.834844 5.941210 7.096646 6.686525 46 H 4.594104 5.578122 4.441520 5.976143 3.856673 47 H 2.673828 8.949026 7.719945 9.129492 8.186911 48 H 2.673286 8.049717 6.655142 8.309852 6.110492 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983795 4.816388 0.000000 39 H 3.172101 4.713904 2.411610 0.000000 40 H 4.945636 6.135921 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766486 2.496798 4.293170 42 H 6.431122 7.187121 4.525694 5.368905 4.686348 43 H 6.811411 5.584021 6.681905 8.357013 9.336758 44 H 7.267924 8.342359 3.680391 4.659987 7.120922 45 H 7.986528 6.708157 7.486735 9.330538 11.168736 46 H 5.554960 4.968871 4.350239 6.025481 9.475620 47 H 9.725706 8.515256 8.840241 10.770719 13.271307 48 H 7.866936 7.239277 6.419522 8.091033 11.901746 41 42 43 44 45 41 H 0.000000 42 H 6.245842 0.000000 43 H 10.485728 7.604709 0.000000 44 H 5.789355 4.165970 9.320092 0.000000 45 H 11.665532 9.218081 2.251065 10.132407 0.000000 46 H 8.494194 7.927799 4.779868 7.380590 4.288990 47 H 13.217116 11.093171 4.694036 11.288036 2.451717 48 H 10.537395 10.067875 6.327535 8.914870 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745629 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7710494441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2549 2084. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 4 cycles NFock= 4 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 0.000000739 -0.000003543 -0.000002533 2 9 0.000000459 -0.000002538 -0.000000464 3 9 -0.000000331 0.000001685 0.000000498 4 8 -0.000000428 0.000001629 0.000000728 5 7 0.000000132 -0.000001114 0.000003636 6 7 0.000000194 -0.000000317 -0.000001681 7 7 -0.000000146 0.000000480 0.000004407 8 7 0.000000045 -0.000001072 0.000006149 9 7 -0.000000424 0.000002559 -0.000000846 10 6 0.000000016 0.000000137 0.000000242 11 6 0.000000101 -0.000000393 -0.000001776 12 6 0.000000262 -0.000001360 0.000001599 13 6 -0.000000100 0.000000541 0.000000212 14 6 -0.000000139 0.000001198 -0.000003174 15 6 0.000000225 -0.000001222 -0.000001891 16 6 0.000000108 -0.000000828 0.000000012 17 6 -0.000000414 0.000002285 0.000000741 18 6 0.000000199 -0.000001339 -0.000002013 19 6 0.000000154 -0.000000453 0.000000077 20 6 -0.000000564 0.000002696 0.000000768 21 6 0.000000379 -0.000002064 0.000004475 22 6 0.000000732 -0.000003262 -0.000002315 23 6 -0.000000302 0.000001323 0.000000345 24 6 0.000000183 -0.000000580 -0.000001728 25 6 -0.000000338 0.000000484 0.000006066 26 6 0.000000364 -0.000001578 -0.000002117 27 6 -0.000000206 0.000001190 -0.000001061 28 6 0.000000215 -0.000000768 -0.000001911 29 6 -0.000000309 0.000002040 -0.000000841 30 6 -0.000000186 0.000001039 -0.000001269 31 6 -0.000000437 0.000001781 -0.000000984 32 1 0.000000354 -0.000001478 -0.000002257 33 1 0.000000279 -0.000001628 0.000001650 34 1 0.000000534 -0.000002769 0.000001157 35 1 -0.000000378 0.000002311 -0.000002765 36 1 -0.000000273 0.000001791 -0.000003121 37 1 -0.000000051 0.000000785 -0.000004580 38 1 -0.000000396 0.000001792 0.000002109 39 1 -0.000000653 0.000003363 0.000000961 40 1 0.000000284 -0.000001543 -0.000000287 41 1 -0.000000822 0.000004076 0.000001092 42 1 0.000000517 -0.000003323 0.000004233 43 1 0.000000897 -0.000004336 -0.000002610 44 1 -0.000000431 0.000001443 0.000007051 45 1 0.000000637 -0.000002988 -0.000002611 46 1 -0.000000382 0.000001992 -0.000000794 47 1 0.000000350 -0.000001561 -0.000002207 48 1 -0.000000650 0.000003438 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007051 RMS 0.000001921 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 0.000000034 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= -5.68D-11 DEPred=-1.15D-11 R= 4.94D+00 Trust test= 4.94D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.78448915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 -0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79642 A8 1.79433 -0.00000 0.00000 -0.00000 -0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 0.00000 0.00000 1.92614 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 -0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 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2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 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0.00000 1.13917 D48 -3.09708 0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04883 -0.00000 0.00000 0.00000 0.00000 0.04884 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99022 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15568 -0.00000 0.00000 0.00000 0.00000 2.15569 D54 1.12582 -0.00000 0.00000 0.00000 0.00000 1.12582 D55 -0.97758 -0.00000 0.00000 0.00000 0.00000 -0.97757 D56 -3.06613 -0.00000 0.00000 0.00000 0.00000 -3.06613 D57 -1.07461 0.00000 0.00000 0.00000 0.00000 -1.07460 D58 3.10518 0.00000 0.00000 0.00000 0.00000 3.10519 D59 1.01663 0.00000 0.00000 0.00000 0.00000 1.01663 D60 -3.11870 0.00000 0.00000 0.00000 0.00000 -3.11870 D61 1.06108 0.00000 0.00000 0.00000 0.00000 1.06109 D62 -1.02747 0.00000 0.00000 0.00000 0.00000 -1.02747 D63 1.94309 0.00000 0.00000 0.00001 0.00001 1.94311 D64 -1.22961 0.00000 0.00000 0.00001 0.00001 -1.22960 D65 -2.15645 0.00000 0.00000 0.00001 0.00001 -2.15644 D66 0.95403 0.00000 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-0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D87 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03539 -0.00000 0.00000 -0.00002 -0.00002 -3.03541 D90 0.10680 -0.00000 0.00000 -0.00002 -0.00002 0.10678 D91 0.11100 -0.00000 0.00000 -0.00002 -0.00002 0.11098 D92 -3.02999 -0.00000 0.00000 -0.00002 -0.00002 -3.03001 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D102 0.01243 0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 0.00000 0.00000 0.00487 D104 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.470914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737071 2.564735 2 9 0 -3.544777 -1.107360 1.738459 3 9 0 -7.011342 -1.099623 -1.401417 4 8 0 -0.866042 0.263487 -1.274690 5 7 0 -2.120260 2.042329 0.700333 6 7 0 1.542524 -1.025598 0.240070 7 7 0 -1.828653 2.733627 -0.426325 8 7 0 -3.467595 3.764075 0.718047 9 7 0 8.636032 0.981156 -1.648118 10 6 0 -1.556167 -0.220558 -0.145399 11 6 0 -0.890704 -1.571308 0.260466 12 6 0 -1.423957 0.804104 1.004489 13 6 0 -3.034904 -0.459609 -0.480261 14 6 0 -0.808302 -2.532558 -0.929249 15 6 0 0.475832 -1.395614 0.874108 16 6 0 -3.959173 -0.888790 0.467918 17 6 0 -3.520967 -0.258239 -1.770970 18 6 0 2.648812 -0.981803 1.064797 19 6 0 -5.295036 -1.111717 0.193887 20 6 0 -4.854971 -0.468476 -2.098800 21 6 0 -3.099377 2.671302 1.364265 22 6 0 2.405622 -1.334670 2.360992 23 6 0 -5.718575 -0.891579 -1.105075 24 6 0 3.945438 -0.568351 0.497398 25 6 0 -2.664435 3.753305 -0.371656 26 6 0 5.125019 -0.624061 1.248529 27 6 0 4.006333 -0.107672 -0.821914 28 6 0 6.332198 -0.226185 0.702672 29 6 0 5.208918 0.291833 -1.378937 30 6 0 6.379047 0.234988 -0.616898 31 6 0 7.627759 0.647638 -1.187549 32 1 0 -1.534388 -2.011846 1.025332 33 1 0 -0.367354 1.031239 1.152864 34 1 0 -1.840865 0.414380 1.931298 35 1 0 -0.152129 -2.126614 -1.698675 36 1 0 -1.796700 -2.698734 -1.361673 37 1 0 -0.410328 -3.496114 -0.604031 38 1 0 -1.061904 1.216697 -1.354005 39 1 0 -2.822823 0.065049 -2.532459 40 1 0 -5.975419 -1.444163 0.967241 41 1 0 -5.224027 -0.310134 -3.104699 42 1 0 -3.501633 2.306749 2.298578 43 1 0 3.091893 -1.375273 3.193037 44 1 0 -2.689582 4.510785 -1.142076 45 1 0 5.107733 -0.987293 2.269385 46 1 0 3.094598 -0.066071 -1.404043 47 1 0 7.240174 -0.273780 1.292395 48 1 0 5.246047 0.648945 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418647 0.000000 3 F 8.739294 4.677174 0.000000 4 O 4.621150 4.258392 6.295939 0.000000 5 N 5.098852 3.609362 6.181578 2.939057 0.000000 6 N 2.557018 5.304007 8.710258 3.123688 4.800001 7 N 5.965154 4.731232 6.519577 2.783511 1.353620 8 N 7.173635 4.977758 6.380113 4.795122 2.186329 9 N 9.344852 12.814168 15.787046 9.536451 11.060701 10 C 3.868214 2.879220 5.666505 1.409208 2.480750 11 C 2.833561 3.073079 6.359761 2.392443 3.842351 12 C 3.690266 2.947929 6.374279 2.407943 1.452773 13 C 5.022894 2.366911 4.131611 2.420319 2.913772 14 C 3.907563 4.078744 6.383883 2.817895 5.030543 15 C 1.746420 4.122558 7.830926 3.028296 4.311536 16 C 5.224232 1.354168 3.585332 3.732543 3.468008 17 C 6.263106 3.610770 3.609324 2.750839 3.655397 18 C 2.534896 6.231382 9.970691 4.402061 5.658820 19 C 6.523384 2.334337 2.343256 4.864555 4.503743 20 C 7.400924 4.104795 2.352578 4.138416 4.649510 21 C 5.974332 3.823178 6.096913 4.213008 1.339807 22 C 1.715954 5.987192 10.143480 5.145491 5.886044 23 C 7.484980 3.585755 1.342516 4.990994 4.981484 24 C 3.981276 7.611444 11.132780 5.194477 6.606778 25 C 7.101059 5.371560 6.595979 4.028463 2.091107 26 C 4.702330 8.697066 12.431397 6.561035 7.739781 27 C 4.972724 8.035804 11.077408 4.907424 6.668949 28 C 6.075434 9.970153 13.536623 7.480935 8.751582 29 C 6.288948 9.396971 12.299245 6.075920 7.816933 30 C 6.760021 10.287463 13.479584 7.274945 8.788617 31 C 8.189623 11.681913 14.744557 8.502930 10.026621 32 H 2.768343 2.316961 6.059562 3.303623 4.109161 33 H 3.302336 3.874602 7.430175 2.594446 2.073587 34 H 3.426749 2.292639 6.335064 3.354312 2.059988 35 H 4.375186 4.935871 6.942037 2.530221 5.197005 36 H 4.777782 3.898597 5.454468 3.106194 5.180177 37 H 3.805481 4.584558 7.067700 3.846044 5.941345 38 H 5.231089 4.596654 6.384622 0.976351 2.453995 39 H 6.480289 4.487371 4.492150 2.334599 3.854111 40 H 6.918754 2.572204 2.608138 5.835071 5.204721 41 H 8.358692 5.187642 2.592095 4.761303 5.444789 42 H 5.873650 3.460019 6.132813 4.887688 2.128966 43 H 2.451548 6.799483 11.102268 6.189618 6.712683 44 H 8.037844 6.371216 7.086716 4.624113 3.132391 45 H 4.431610 8.669615 12.663309 7.057685 7.992773 46 H 4.903115 7.418955 10.158655 3.976432 6.005705 47 H 6.773650 10.826311 14.527366 8.519937 9.660881 48 H 7.111389 9.874372 12.421813 6.227048 8.113319 6 7 8 9 10 6 N 0.000000 7 N 5.093200 0.000000 8 N 6.947714 2.248898 0.000000 9 N 7.609873 10.680522 12.642830 0.000000 10 C 3.224680 2.979996 4.502932 10.372232 0.000000 11 C 2.493755 4.459136 5.942732 10.045718 1.559517 12 C 3.568215 2.435993 3.608314 10.405337 1.545850 13 C 4.668198 3.413899 4.411651 11.817378 1.534908 14 C 3.027312 5.387648 7.030862 10.102395 2.553247 15 C 1.294894 4.904325 6.495949 8.865637 2.559135 16 C 5.508112 4.296591 4.685442 12.907884 2.568488 17 C 5.502005 3.690970 4.730440 12.220630 2.550360 18 C 1.380567 6.006293 7.749453 6.860023 4.441386 19 C 6.838259 5.214130 5.233320 14.207313 3.858552 20 C 6.834373 4.712668 5.270098 13.576145 3.841790 21 C 6.039713 2.196551 1.321868 12.233186 3.608800 22 C 2.310579 6.499943 7.949286 7.762345 4.818611 23 C 7.385860 5.360440 5.483229 14.486434 4.323990 24 C 2.459530 6.715389 8.589043 5.385711 5.549937 25 C 6.396142 1.319570 1.353749 11.705328 4.131712 26 C 3.743326 7.901439 9.662823 4.826437 6.836965 27 C 2.835622 6.502040 8.556957 4.827242 5.604625 28 C 4.877913 8.754119 10.581037 3.505928 7.933823 29 C 4.218916 7.509808 9.577874 3.506100 6.895689 30 C 5.071038 8.581716 10.544804 2.591169 7.962252 31 C 6.470541 9.713626 11.681196 1.157571 9.283552 32 H 3.325163 4.971259 6.098605 10.933564 2.140047 33 H 2.951510 2.743602 4.155592 9.429155 2.160037 34 H 4.047359 3.307180 3.916463 11.085974 2.190176 35 H 2.800503 5.296371 7.178654 9.321618 2.831437 36 H 4.063912 5.512389 6.991782 11.066415 2.771017 37 H 3.260304 6.391626 7.987810 10.147546 3.500365 38 H 3.788404 1.936381 4.070612 9.705253 1.941835 39 H 5.285138 3.541960 4.966318 11.529383 2.717359 40 H 7.564618 6.049101 5.785933 15.040504 4.718577 41 H 7.581925 5.288358 5.856417 13.996081 4.713669 42 H 6.386354 3.225862 2.150125 12.831855 4.018102 43 H 3.353033 7.361699 8.692834 7.728325 5.838064 44 H 7.104406 2.100426 2.150102 11.873664 4.966246 45 H 4.102475 8.320189 9.925643 5.627655 7.129280 46 H 2.456162 5.747402 7.888958 5.644798 4.820546 47 H 5.842588 9.707838 11.458205 3.488538 8.913232 48 H 4.847531 7.635375 9.765436 3.488565 7.219180 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075137 0.000000 15 C 1.508258 2.909460 3.877588 2.488722 0.000000 16 C 3.150297 3.095338 1.391945 3.818643 4.482312 17 C 3.573397 3.637195 1.393821 3.638623 4.925897 18 C 3.677313 4.447533 5.913080 4.281670 2.220235 19 C 4.428747 4.394621 2.447022 4.838492 5.817750 20 C 4.743184 4.798095 2.435651 4.690823 6.173753 21 C 4.908803 2.534343 3.634423 6.131018 5.437111 22 C 3.915862 4.591311 6.199821 4.752887 2.436930 23 C 5.063109 5.076351 2.789100 5.180204 6.522414 24 C 4.944727 5.565175 7.049313 5.337740 3.586704 25 C 5.647761 3.482865 4.230566 6.577858 6.158293 26 C 6.169478 6.707331 8.342667 6.602225 4.727624 27 C 5.224437 5.801305 7.058301 5.391874 4.123073 28 C 7.360381 7.830104 9.444385 7.679144 5.974444 29 C 6.585159 7.066694 8.326637 6.662307 5.506886 30 C 7.541999 7.989973 9.440530 7.708104 6.303167 31 C 8.921024 9.314670 10.743306 9.019284 7.718509 32 H 1.092440 2.818192 2.632071 2.149123 2.107983 33 H 2.800629 1.090878 3.464902 4.150938 2.584238 34 H 2.763593 1.088427 2.829346 4.234780 3.124230 35 H 2.166123 4.184943 3.545960 1.089664 2.747345 36 H 2.173305 4.243528 2.706237 1.091575 3.444015 37 H 2.164022 4.701771 4.015480 1.092057 2.717034 38 H 3.226266 2.421530 2.732427 3.781751 3.762085 39 H 3.769772 3.874664 2.128794 3.657341 4.961790 40 H 5.135176 5.076603 3.422168 5.610738 6.452106 41 H 5.629617 5.706793 3.420860 5.400961 7.035451 42 H 5.100017 2.872167 3.948736 6.410288 5.617546 43 H 4.949695 5.471045 7.202028 5.791725 3.495944 44 H 6.495763 4.466434 5.026137 7.293366 6.997885 45 H 6.352801 6.889996 8.610549 6.900621 4.854692 46 H 4.573724 5.193801 6.211203 4.641294 3.716934 47 H 8.298170 8.735668 10.428522 8.649610 6.869484 48 H 7.048105 7.490956 8.572897 6.996063 6.137214 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635539 6.828710 0.000000 19 C 1.381782 2.781440 7.992501 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770536 4.311570 6.817369 4.527906 4.993309 22 C 6.655310 7.304538 1.365202 8.002886 8.564827 23 C 2.360044 2.382019 8.644631 1.383889 1.382866 24 C 7.911158 7.809537 1.474491 9.261410 9.175915 25 C 4.891859 4.334076 7.260526 5.559528 5.060130 26 C 9.121511 9.165384 2.508653 10.484637 10.527536 27 C 8.106978 7.588387 2.483274 9.410389 8.960097 28 C 10.315351 10.158975 3.777490 11.672000 11.535151 29 C 9.426485 8.755978 3.761400 10.713392 10.118208 30 C 10.455549 9.979250 4.268880 11.779440 11.353153 31 C 11.805006 11.200673 5.702461 13.114966 12.565614 32 H 2.729752 3.852394 4.308330 3.955251 4.813363 33 H 4.129991 4.489636 3.627307 5.458383 5.741182 34 H 2.885647 4.120915 4.780936 4.156785 5.109399 35 H 4.551913 3.852937 4.097882 5.573266 5.002624 36 H 3.361486 3.016063 5.347727 4.144483 3.856219 37 H 4.532274 4.639143 4.297102 5.493850 5.581736 38 H 4.018289 2.897634 4.945040 5.073154 4.216858 39 H 3.347142 1.082491 6.631360 3.863881 2.145306 40 H 2.150119 3.863748 8.637167 1.082366 3.407048 41 H 3.833835 2.163780 8.934060 3.395327 1.083101 42 H 3.711082 4.810483 7.082708 4.396809 5.373112 43 H 7.574990 8.343803 2.209195 8.910945 9.590541 44 H 5.775755 4.881628 7.971026 6.339220 5.513372 45 H 9.244662 9.555650 2.738130 10.608524 10.890624 46 H 7.344167 6.628519 2.670667 8.604227 7.990011 47 H 11.246483 11.188682 4.651205 12.611121 12.563068 48 H 9.763954 8.836357 4.628265 10.997767 10.167147 21 22 23 24 25 21 C 0.000000 22 C 6.880864 0.000000 23 C 5.064776 8.843785 0.000000 24 C 7.802321 2.535992 9.801303 0.000000 25 C 2.091250 7.685072 5.607194 7.944960 0.000000 26 C 8.860784 3.022855 11.099303 1.399540 9.080855 27 C 7.936825 3.768115 9.760560 1.398756 7.720688 28 C 9.888768 4.404175 12.203762 2.419884 9.895955 29 C 9.067237 4.948842 10.994797 2.420110 8.659451 30 C 9.985046 5.207663 12.159767 2.794542 9.706867 31 C 11.210638 6.617582 13.435052 4.228140 10.781470 32 H 4.949337 4.215001 4.827116 5.691299 6.038672 33 H 3.193500 3.840117 6.118094 4.646343 3.874324 34 H 2.645576 4.612643 5.095264 6.041783 4.138875 35 H 6.409981 4.863143 5.732625 4.903160 6.530399 36 H 6.161573 5.777406 4.325824 6.400533 6.584976 37 H 7.010148 4.625233 5.933981 5.362615 7.595332 38 H 3.695424 5.686335 5.117751 5.629171 3.157134 39 H 4.696114 7.296692 3.367186 7.442485 4.277544 40 H 5.036497 8.496846 2.160048 9.970517 6.306262 41 H 5.777087 9.441134 2.140363 9.854992 5.525629 42 H 1.080579 6.939704 5.170008 8.183478 3.150171 43 H 7.619121 1.079313 9.814890 2.940430 8.493802 44 H 3.135821 8.508933 6.193682 8.515221 1.080719 45 H 9.031125 2.725888 11.340418 2.160181 9.479186 46 H 7.315877 4.032309 8.856797 2.142823 6.987125 47 H 10.751046 5.063623 13.193132 3.402070 10.820710 48 H 9.376444 5.889393 11.147964 3.402579 8.736900 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806134 6.143109 8.073157 7.520613 8.388542 33 H 5.737189 4.932141 6.831383 6.168594 7.019972 34 H 7.075880 6.484015 8.289681 7.789231 8.607697 35 H 6.228320 4.705066 7.171094 5.889987 7.028775 36 H 7.682943 6.378098 8.743798 7.617248 8.718042 37 H 6.505439 5.570988 7.606679 6.820919 7.747058 38 H 6.959855 5.265368 7.809262 6.338707 7.541541 39 H 8.828303 7.042242 9.714180 8.117321 9.400674 40 H 11.134245 10.228522 12.370566 11.558876 12.568289 41 H 11.231736 9.510608 12.167558 10.591835 11.879295 42 H 9.171225 8.481536 10.279441 9.667352 10.508094 43 H 2.911878 4.308462 4.245221 5.306975 5.283363 44 H 9.651405 8.140512 10.355409 8.957788 10.039835 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793602 0.000000 33 H 8.339455 3.261687 0.000000 34 H 9.971783 2.607926 1.776995 0.000000 35 H 8.275529 3.056800 4.260239 4.741855 0.000000 36 H 10.002448 2.497682 4.720024 4.531786 1.773557 37 H 9.062120 2.474143 4.856486 4.875068 1.772129 38 H 8.709867 4.038313 2.607908 3.470404 3.481984 39 H 10.552860 4.316415 4.532599 4.583819 3.554039 40 H 13.930729 4.477544 6.132900 4.634450 6.440773 41 H 13.029244 5.793653 6.596468 6.109989 5.567824 42 H 11.780029 4.913397 3.572574 2.544426 6.844845 43 H 6.622370 5.148461 4.681880 5.396939 5.917520 44 H 11.016964 6.969709 4.771449 5.191000 7.127660 45 H 4.579729 6.834848 5.941185 7.096620 6.686532 46 H 4.594105 5.578119 4.441506 5.976130 3.856668 47 H 2.673828 8.949030 7.719912 9.129460 8.186919 48 H 2.673286 8.049716 6.655117 8.309831 6.110493 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983789 4.816388 0.000000 39 H 3.172091 4.713899 2.411614 0.000000 40 H 4.945652 6.135930 6.050701 4.946158 0.000000 41 H 4.526601 6.290907 4.766488 2.496799 4.293169 42 H 6.431103 7.187107 4.525688 5.368884 4.686301 43 H 6.811408 5.584017 6.681911 8.357015 9.336759 44 H 7.267917 8.342356 3.680389 4.659987 7.120909 45 H 7.986540 6.708182 7.486718 9.330534 11.168732 46 H 5.554954 4.968875 4.350231 6.025478 9.475618 47 H 9.725718 8.515284 8.840218 10.770712 13.271301 48 H 7.866935 7.239290 6.419504 8.091027 11.901741 41 42 43 44 45 41 H 0.000000 42 H 6.245808 0.000000 43 H 10.485730 7.604731 0.000000 44 H 5.789348 4.165970 9.320104 0.000000 45 H 11.665531 9.218067 2.251061 10.132377 0.000000 46 H 8.494194 7.927795 4.779870 7.380581 4.288990 47 H 13.217113 11.093149 4.694035 11.287993 2.451717 48 H 10.537393 10.067861 6.327537 8.914842 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476911 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626624 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7720601122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1315 239. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2866 1671. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 A.U. after 3 cycles NFock= 3 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 0.000000793 -0.000003546 -0.000002438 2 9 0.000000558 -0.000002570 -0.000000337 3 9 -0.000000384 0.000001654 0.000000437 4 8 -0.000000338 0.000001672 0.000000709 5 7 0.000000059 -0.000000982 0.000003270 6 7 0.000000094 -0.000000418 -0.000001746 7 7 -0.000000332 0.000000783 0.000004392 8 7 0.000000076 -0.000001136 0.000006257 9 7 -0.000000413 0.000002471 -0.000000876 10 6 0.000000075 -0.000000045 0.000000241 11 6 0.000000150 -0.000000385 -0.000001929 12 6 0.000000273 -0.000001704 0.000001623 13 6 -0.000000010 0.000000567 0.000000433 14 6 -0.000000213 0.000001290 -0.000003064 15 6 0.000000121 -0.000001093 -0.000001934 16 6 0.000000224 -0.000000763 -0.000000150 17 6 -0.000000539 0.000002336 0.000000623 18 6 0.000000623 -0.000001410 -0.000001762 19 6 -0.000000199 -0.000000495 -0.000000231 20 6 -0.000000561 0.000002700 0.000000780 21 6 0.000000241 -0.000001857 0.000004843 22 6 0.000000576 -0.000003099 -0.000002483 23 6 -0.000000071 0.000001300 0.000000633 24 6 0.000000060 -0.000000624 -0.000001723 25 6 0.000000010 0.000000152 0.000005842 26 6 0.000000263 -0.000001517 -0.000002159 27 6 -0.000000178 0.000001169 -0.000000971 28 6 0.000000232 -0.000000743 -0.000002109 29 6 -0.000000265 0.000002067 -0.000000842 30 6 -0.000000108 0.000000990 -0.000001205 31 6 -0.000000521 0.000001855 -0.000000925 32 1 0.000000324 -0.000001534 -0.000002221 33 1 0.000000249 -0.000001577 0.000001645 34 1 0.000000475 -0.000002760 0.000001252 35 1 -0.000000386 0.000002291 -0.000002782 36 1 -0.000000296 0.000001767 -0.000003131 37 1 -0.000000017 0.000000768 -0.000004604 38 1 -0.000000398 0.000001865 0.000002046 39 1 -0.000000707 0.000003372 0.000000939 40 1 0.000000366 -0.000001559 -0.000000261 41 1 -0.000000778 0.000004079 0.000001105 42 1 0.000000549 -0.000003332 0.000004282 43 1 0.000000876 -0.000004322 -0.000002591 44 1 -0.000000483 0.000001478 0.000007075 45 1 0.000000659 -0.000003038 -0.000002574 46 1 -0.000000396 0.000002055 -0.000000825 47 1 0.000000340 -0.000001628 -0.000002190 48 1 -0.000000669 0.000003454 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007075 RMS 0.000001923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000060 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= 3.27D-11 DEPred=-7.47D-12 R=-4.38D+00 Trust test=-4.38D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-6.40288476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 0.00000 0.00000 0.00000 0.00000 3.30026 R2 3.24268 -0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R4 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R5 2.66302 0.00000 0.00000 0.00000 0.00000 2.66302 R6 1.84504 0.00000 0.00000 0.00000 0.00000 1.84504 R7 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R8 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R9 2.53187 0.00000 0.00000 0.00000 0.00000 2.53187 R10 2.44699 0.00000 0.00000 -0.00000 -0.00000 2.44699 R11 2.60889 0.00000 0.00000 0.00000 0.00000 2.60889 R12 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R13 2.49797 -0.00000 0.00000 0.00000 0.00000 2.49797 R14 2.55821 0.00000 0.00000 0.00000 0.00000 2.55822 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 R19 2.89456 -0.00000 0.00000 -0.00000 -0.00000 2.89456 R20 2.85020 -0.00000 0.00000 -0.00000 -0.00000 2.85020 R21 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R22 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R23 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R24 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63039 R25 2.63394 0.00000 0.00000 0.00000 0.00000 2.63394 R26 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R27 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R28 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61119 0.00000 0.00000 0.00000 0.00000 2.61119 R30 2.62614 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R31 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R32 2.57986 -0.00000 0.00000 -0.00000 -0.00000 2.57986 R33 2.78638 -0.00000 0.00000 -0.00000 -0.00000 2.78638 R34 2.61517 -0.00000 0.00000 -0.00000 -0.00000 2.61517 R35 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 R36 2.61324 -0.00000 0.00000 0.00000 0.00000 2.61324 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R39 2.03961 -0.00000 0.00000 0.00000 0.00000 2.03961 R40 2.64475 -0.00000 0.00000 -0.00000 -0.00000 2.64475 R41 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R42 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R43 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R44 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R45 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R46 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R47 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R51 2.70911 -0.00000 0.00000 -0.00000 -0.00000 2.70911 A1 1.56148 0.00000 0.00000 -0.00000 -0.00000 1.56148 A2 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167 A4 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A5 2.27396 -0.00000 0.00000 -0.00000 -0.00000 2.27396 A6 1.95699 0.00000 0.00000 0.00000 0.00000 1.95699 A7 1.79642 0.00000 0.00000 0.00000 0.00000 1.79642 A8 1.79433 0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 0.00000 0.00000 -0.00000 -0.00000 1.87244 A10 1.90343 -0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 0.00000 0.00000 -0.00000 -0.00000 1.97317 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A20 1.87127 -0.00000 0.00000 -0.00000 -0.00000 1.87127 A21 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A22 1.89151 -0.00000 0.00000 -0.00000 -0.00000 1.89151 A23 1.87535 -0.00000 0.00000 -0.00000 -0.00000 1.87535 A24 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 0.00000 0.00000 0.00000 0.00000 1.94261 A26 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A29 2.03061 -0.00000 0.00000 -0.00000 -0.00000 2.03061 A30 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A31 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A32 1.91985 0.00000 0.00000 0.00000 0.00000 1.91985 A33 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A34 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A35 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A36 1.98291 -0.00000 0.00000 -0.00000 -0.00000 1.98291 A37 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A39 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 A41 2.16108 0.00000 0.00000 0.00000 0.00000 2.16108 A42 2.13099 -0.00000 0.00000 -0.00000 -0.00000 2.13099 A43 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A44 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A45 2.00011 -0.00000 0.00000 -0.00000 -0.00000 2.00011 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07565 A47 2.20742 0.00000 0.00000 0.00000 0.00000 2.20742 A48 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 A49 2.11247 -0.00000 0.00000 -0.00000 -0.00000 2.11247 A50 2.12601 0.00000 0.00000 0.00000 0.00000 2.12602 A51 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 A52 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A53 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A54 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A55 2.14377 0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21167 0.00000 0.00000 0.00000 0.00000 2.21167 A57 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.25028 -0.00000 0.00000 -0.00000 -0.00000 2.25028 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A62 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A63 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A66 1.99903 0.00000 0.00000 -0.00000 -0.00000 1.99903 A67 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A68 2.15850 -0.00000 0.00000 -0.00000 -0.00000 2.15850 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A71 2.07379 -0.00000 0.00000 0.00000 0.00000 2.07379 A72 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A74 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A75 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A76 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A77 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A78 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A81 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A82 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A83 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D1 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12055 D3 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13182 0.00000 0.00000 -0.00000 -0.00000 3.13182 D5 -2.81663 -0.00000 0.00000 -0.00001 -0.00001 -2.81663 D6 -0.73525 -0.00000 0.00000 -0.00001 -0.00001 -0.73526 D7 1.38508 0.00000 0.00000 -0.00001 -0.00001 1.38508 D8 3.11692 -0.00000 0.00000 0.00001 0.00001 3.11693 D9 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D10 -0.97697 0.00000 0.00000 0.00002 0.00002 -0.97695 D11 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-0.00000 3.13758 D120 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.911832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750005 -1.736991 2.564754 2 9 0 -3.544786 -1.107389 1.738444 3 9 0 -7.011324 -1.099689 -1.401464 4 8 0 -0.866045 0.263517 -1.274672 5 7 0 -2.120299 2.042339 0.700348 6 7 0 1.542532 -1.025583 0.240073 7 7 0 -1.828701 2.733638 -0.426312 8 7 0 -3.467624 3.764093 0.718081 9 7 0 8.636063 0.981050 -1.648153 10 6 0 -1.556174 -0.220541 -0.145390 11 6 0 -0.890697 -1.571284 0.260474 12 6 0 -1.423989 0.804117 1.004504 13 6 0 -3.034905 -0.459610 -0.480265 14 6 0 -0.808286 -2.532533 -0.929241 15 6 0 0.475836 -1.395576 0.874117 16 6 0 -3.959174 -0.888815 0.467901 17 6 0 -3.520960 -0.258238 -1.770977 18 6 0 2.648818 -0.981770 1.064804 19 6 0 -5.295032 -1.111764 0.193857 20 6 0 -4.854958 -0.468496 -2.098821 21 6 0 -3.099402 2.671318 1.364294 22 6 0 2.405622 -1.334599 2.361007 23 6 0 -5.718563 -0.891623 -1.105106 24 6 0 3.945448 -0.568344 0.497397 25 6 0 -2.664478 3.753320 -0.371633 26 6 0 5.125035 -0.624095 1.248514 27 6 0 4.006343 -0.107652 -0.821911 28 6 0 6.332219 -0.226246 0.702649 29 6 0 5.208933 0.291828 -1.378941 30 6 0 6.379068 0.234941 -0.616915 31 6 0 7.627785 0.647560 -1.187575 32 1 0 -1.534376 -2.011831 1.025340 33 1 0 -0.367390 1.031263 1.152893 34 1 0 -1.840904 0.414386 1.931307 35 1 0 -0.152128 -2.126577 -1.698672 36 1 0 -1.796685 -2.698728 -1.361657 37 1 0 -0.410291 -3.496081 -0.604027 38 1 0 -1.061924 1.216724 -1.353989 39 1 0 -2.822816 0.065067 -2.532459 40 1 0 -5.975415 -1.444229 0.967203 41 1 0 -5.224007 -0.310153 -3.104722 42 1 0 -3.501648 2.306766 2.298613 43 1 0 3.091888 -1.375180 3.193056 44 1 0 -2.689632 4.510800 -1.142051 45 1 0 5.107750 -0.987343 2.269365 46 1 0 3.094603 -0.066018 -1.404030 47 1 0 7.240201 -0.273877 1.292362 48 1 0 5.246061 0.648952 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418645 0.000000 3 F 8.739295 4.677175 0.000000 4 O 4.621130 4.258392 6.295940 0.000000 5 N 5.098823 3.609376 6.181592 2.939058 0.000000 6 N 2.557018 5.304019 8.710258 3.123696 4.800034 7 N 5.965126 4.731237 6.519577 2.783508 1.353619 8 N 7.173599 4.977794 6.380177 4.795134 2.186329 9 N 9.344851 12.814199 15.787053 9.536477 11.060792 10 C 3.868199 2.879220 5.666505 1.409208 2.480753 11 C 2.833561 3.073074 6.359757 2.392442 3.842354 12 C 3.690239 2.947933 6.374282 2.407943 1.452774 13 C 5.022887 2.366911 4.131612 2.420320 2.913778 14 C 3.907578 4.078727 6.383864 2.817899 5.030546 15 C 1.746421 4.122561 7.830925 3.028288 4.311539 16 C 5.224229 1.354168 3.585333 3.732543 3.468020 17 C 6.263100 3.610770 3.609324 2.750840 3.655401 18 C 2.534896 6.231396 9.970693 4.402062 5.658846 19 C 6.523384 2.334337 2.343256 4.864556 4.503757 20 C 7.400921 4.104794 2.352578 4.138417 4.649516 21 C 5.974298 3.823216 6.096969 4.213019 1.339807 22 C 1.715954 5.987200 10.143482 5.145477 5.886039 23 C 7.484978 3.585755 1.342517 4.990995 4.981496 24 C 3.981276 7.611463 11.132783 5.194486 6.606825 25 C 7.101027 5.371579 6.596008 4.028469 2.091107 26 C 4.702330 8.697091 12.431403 6.561049 7.739846 27 C 4.972723 8.035822 11.077409 4.907435 6.668993 28 C 6.075434 9.970182 13.536630 7.480954 8.751660 29 C 6.288948 9.396993 12.299248 6.075938 7.816992 30 C 6.760021 10.287490 13.479590 7.274966 8.788692 31 C 8.189622 11.681943 14.744563 8.502954 10.026705 32 H 2.768345 2.316955 6.059565 3.303624 4.109163 33 H 3.302296 3.874603 7.430178 2.594448 2.073587 34 H 3.426732 2.292642 6.335063 3.354313 2.059989 35 H 4.375206 4.935853 6.942003 2.530219 5.197005 36 H 4.777790 3.898570 5.454445 3.106213 5.180184 37 H 3.805503 4.584548 7.067690 3.846044 5.941348 38 H 5.231067 4.596656 6.384621 0.976351 2.453996 39 H 6.480282 4.487372 4.492149 2.334602 3.854112 40 H 6.918754 2.572203 2.608140 5.835071 5.204736 41 H 8.358687 5.187642 2.592095 4.761304 5.444794 42 H 5.873615 3.460073 6.132888 4.887702 2.128966 43 H 2.451548 6.799490 11.102271 6.189601 6.712669 44 H 8.037811 6.371232 7.086741 4.624118 3.132392 45 H 4.431610 8.669641 12.663316 7.057696 7.992840 46 H 4.903116 7.418968 10.158654 3.976438 6.005729 47 H 6.773649 10.826342 14.527375 8.519958 9.660967 48 H 7.111388 9.874392 12.421815 6.227066 8.113373 6 7 8 9 10 6 N 0.000000 7 N 5.093233 0.000000 8 N 6.947744 2.248898 0.000000 9 N 7.609872 10.680625 12.642928 0.000000 10 C 3.224695 2.979994 4.502947 10.372262 0.000000 11 C 2.493755 4.459135 5.942744 10.045717 1.559517 12 C 3.568249 2.435996 3.608315 10.405409 1.545851 13 C 4.668206 3.413894 4.411683 11.817401 1.534907 14 C 3.027300 5.387647 7.030878 10.102367 2.553246 15 C 1.294893 4.904326 6.495953 8.865636 2.559134 16 C 5.508120 4.296592 4.685485 12.907908 2.568487 17 C 5.502009 3.690961 4.730476 12.220644 2.550361 18 C 1.380568 6.006318 7.749470 6.860022 4.441396 19 C 6.838264 5.214132 5.233375 14.207332 3.858552 20 C 6.834373 4.712662 5.270147 13.576153 3.841790 21 C 6.039744 2.196550 1.321868 12.233274 3.608815 22 C 2.310578 6.499937 7.949269 7.762345 4.818607 23 C 7.385862 5.360438 5.483286 14.486445 4.323989 24 C 2.459529 6.715439 8.589083 5.385710 5.549954 25 C 6.396173 1.319569 1.353749 11.705435 4.131718 26 C 3.743323 7.901510 9.662884 4.826437 6.836986 27 C 2.835625 6.502089 8.556995 4.827241 5.604643 28 C 4.877911 8.754204 10.581114 3.505928 7.933849 29 C 4.218918 7.509875 9.577931 3.506099 6.895712 30 C 5.071038 8.581800 10.544879 2.591169 7.962278 31 C 6.470540 9.713721 11.681284 1.157571 9.283580 32 H 3.325161 4.971257 6.098619 10.933560 2.140047 33 H 2.951552 2.743610 4.155583 9.429239 2.160037 34 H 4.047397 3.307181 3.916462 11.086049 2.190177 35 H 2.800499 5.296366 7.178664 9.321598 2.831432 36 H 4.063906 5.512395 6.991810 11.066394 2.771022 37 H 3.260274 6.391625 7.987827 10.147483 3.500365 38 H 3.788425 1.936378 4.070621 9.705309 1.941835 39 H 5.285142 3.541948 4.966345 11.529395 2.717362 40 H 7.564622 6.049106 5.785991 15.040523 4.718576 41 H 7.581923 5.288350 5.856465 13.996083 4.713669 42 H 6.386383 3.225862 2.150125 12.831933 4.018121 43 H 3.353033 7.361685 8.692803 7.728325 5.838056 44 H 7.104437 2.100427 2.150101 11.873780 4.966251 45 H 4.102471 8.320260 9.925707 5.627656 7.129300 46 H 2.456169 5.747428 7.888975 5.644796 4.820558 47 H 5.842585 9.707933 11.458294 3.488539 8.913259 48 H 4.847534 7.635438 9.765489 3.488564 7.219201 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526290 2.529150 0.000000 14 C 1.531735 3.905342 3.075129 0.000000 15 C 1.508258 2.909464 3.877587 2.488723 0.000000 16 C 3.150293 3.095340 1.391945 3.818627 4.482313 17 C 3.573397 3.637195 1.393821 3.638618 4.925895 18 C 3.677314 4.447559 5.913086 4.281664 2.220236 19 C 4.428743 4.394625 2.447023 4.838473 5.817750 20 C 4.743182 4.798095 2.435651 4.690812 6.173751 21 C 4.908816 2.534344 3.634456 6.131034 5.437115 22 C 3.915862 4.591309 6.199819 4.752892 2.436931 23 C 5.063105 5.076352 2.789100 5.180187 6.522413 24 C 4.944726 5.565219 7.049324 5.337726 3.586703 25 C 5.647767 3.482867 4.230579 6.577866 6.158294 26 C 6.169475 6.707387 8.342682 6.602200 4.727622 27 C 5.224440 5.801346 7.058312 5.391866 4.123074 28 C 7.360378 7.830168 9.444404 7.679117 5.974443 29 C 6.585161 7.066745 8.326652 6.662294 5.506887 30 C 7.541999 7.990035 9.440549 7.708082 6.303167 31 C 8.921023 9.314737 10.743327 9.019259 7.718508 32 H 1.092440 2.818188 2.632075 2.149122 2.107983 33 H 2.800627 1.090878 3.464902 4.150941 2.584239 34 H 2.763596 1.088427 2.829344 4.234781 3.124243 35 H 2.166123 4.184945 3.545941 1.089664 2.747353 36 H 2.173305 4.243530 2.706232 1.091575 3.444016 37 H 2.164022 4.701772 4.015479 1.092057 2.717030 38 H 3.226267 2.421533 2.732424 3.781755 3.762083 39 H 3.769775 3.874664 2.128795 3.657344 4.961789 40 H 5.135169 5.076606 3.422168 5.610715 6.452105 41 H 5.629616 5.706792 3.420859 5.400952 7.035447 42 H 5.100034 2.872166 3.948778 6.410308 5.617552 43 H 4.949695 5.471037 7.202025 5.791732 3.495944 44 H 6.495768 4.466436 5.026147 7.293373 6.997886 45 H 6.352795 6.890052 8.610563 6.900592 4.854689 46 H 4.573731 5.193828 6.211210 4.641300 3.716938 47 H 8.298166 8.735738 10.428543 8.649577 6.869481 48 H 7.048109 7.491003 8.572911 6.996054 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635548 6.828712 0.000000 19 C 1.381782 2.781440 7.992509 0.000000 20 C 2.750847 1.389691 8.159572 2.421534 0.000000 21 C 3.770580 4.311605 6.817388 4.527960 4.993353 22 C 6.655314 7.304534 1.365201 8.002891 8.564824 23 C 2.360044 2.382019 8.644634 1.383888 1.382866 24 C 7.911171 7.809541 1.474490 9.261421 9.175917 25 C 4.891879 4.334089 7.260546 5.559554 5.060150 26 C 9.121529 9.165392 2.508652 10.484652 10.527541 27 C 8.106990 7.588392 2.483274 9.410398 8.960098 28 C 10.315372 10.158986 3.777489 11.672017 11.535157 29 C 9.426501 8.755986 3.761400 10.713404 10.118212 30 C 10.455569 9.979261 4.268880 11.779456 11.353159 31 C 11.805028 11.200686 5.702460 13.114983 12.565621 32 H 2.729752 3.852401 4.308329 3.955252 4.813369 33 H 4.129991 4.489636 3.627337 5.458385 5.741183 34 H 2.885647 4.120913 4.780971 4.156786 5.109397 35 H 4.551890 3.852915 4.097887 5.573238 5.002596 36 H 3.361462 3.016067 5.347724 4.144456 3.856213 37 H 4.532266 4.639145 4.297080 5.493841 5.581733 38 H 4.018288 2.897629 4.945052 5.073153 4.216853 39 H 3.347143 1.082491 6.631361 3.863881 2.145304 40 H 2.150119 3.863748 8.637174 1.082366 3.407048 41 H 3.833834 2.163779 8.934058 3.395327 1.083100 42 H 3.711142 4.810528 7.082724 4.396882 5.373169 43 H 7.574992 8.343798 2.209195 8.910950 9.590538 44 H 5.775771 4.881637 7.971047 6.339242 5.513387 45 H 9.244680 9.555658 2.738129 10.608539 10.890629 46 H 7.344175 6.628520 2.670668 8.604232 7.990009 47 H 11.246506 11.188694 4.651204 12.611139 12.563076 48 H 9.763968 8.836364 4.628264 10.997778 10.167150 21 22 23 24 25 21 C 0.000000 22 C 6.880850 0.000000 23 C 5.064828 8.843785 0.000000 24 C 7.802361 2.535992 9.801307 0.000000 25 C 2.091251 7.685060 5.607220 7.945005 0.000000 26 C 8.860842 3.022857 11.099311 1.399540 9.080922 27 C 7.936862 3.768112 9.760563 1.398756 7.720732 28 C 9.888839 4.404176 12.203772 2.419884 9.896039 29 C 9.067289 4.948841 10.994803 2.420110 8.659514 30 C 9.985115 5.207663 12.159776 2.794542 9.706950 31 C 11.210717 6.617581 13.435062 4.228139 10.781567 32 H 4.949351 4.215001 4.827119 5.691296 6.038677 33 H 3.193487 3.840109 6.118096 4.646395 3.874324 34 H 2.645574 4.612653 5.095263 6.041831 4.138875 35 H 6.409992 4.863158 5.732594 4.903156 6.530400 36 H 6.161597 5.777409 4.325803 6.400524 6.584993 37 H 7.010165 4.625234 5.933973 5.362577 7.595339 38 H 3.695433 5.686327 5.117749 5.629198 3.157138 39 H 4.696140 7.296687 3.367185 7.442489 4.277552 40 H 5.036551 8.496851 2.160049 9.970527 6.306290 41 H 5.777129 9.441129 2.140363 9.854990 5.525647 42 H 1.080579 6.939687 5.170078 8.183512 3.150172 43 H 7.619094 1.079313 9.814891 2.940430 8.493778 44 H 3.135821 8.508920 6.193703 8.515268 1.080719 45 H 9.031185 2.725892 11.340426 2.160180 9.479255 46 H 7.315896 4.032307 8.856798 2.142824 6.987145 47 H 10.751127 5.063624 13.193143 3.402070 10.820806 48 H 9.376493 5.889391 11.147969 3.402579 8.736959 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783787 1.384228 2.421402 0.000000 30 C 2.406318 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717378 2.452545 2.452349 1.433598 32 H 6.806128 6.143110 8.073151 7.520613 8.388539 33 H 5.737254 4.932191 6.831458 6.168656 7.020046 34 H 7.075942 6.484059 8.289750 7.789285 8.607763 35 H 6.228307 4.705066 7.171078 5.889981 7.028762 36 H 7.682923 6.378098 8.743776 7.617244 8.718027 37 H 6.505385 5.570958 7.606619 6.820881 7.747005 38 H 6.959892 5.265397 7.809307 6.338746 7.541587 39 H 8.828309 7.042246 9.714189 8.117328 9.400684 40 H 11.134259 10.228531 12.370583 11.558888 12.568305 41 H 11.231736 9.510604 12.167559 10.591833 11.879296 42 H 9.171276 8.481568 10.279504 9.667398 10.508154 43 H 2.911882 4.308459 4.245224 5.306972 5.283363 44 H 9.651475 8.140557 10.355498 8.957855 10.039924 45 H 1.083690 3.397490 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083725 3.403224 2.155408 48 H 3.867632 2.145867 3.403238 1.083851 2.154109 31 32 33 34 35 31 C 0.000000 32 H 9.793598 0.000000 33 H 8.339535 3.261678 0.000000 34 H 9.971854 2.607923 1.776995 0.000000 35 H 8.275512 3.056799 4.260249 4.741858 0.000000 36 H 10.002429 2.497677 4.720030 4.531782 1.773557 37 H 9.062061 2.474147 4.856485 4.875072 1.772128 38 H 8.709919 4.038314 2.607916 3.470407 3.481982 39 H 10.552871 4.316424 4.532601 4.583818 3.554024 40 H 13.930746 4.477541 6.132901 4.634450 6.440742 41 H 13.029246 5.793660 6.596469 6.109986 5.567795 42 H 11.780100 4.913416 3.572556 2.544422 6.844860 43 H 6.622369 5.148461 4.681863 5.396943 5.917538 44 H 11.017069 6.969714 4.771452 5.191000 7.127660 45 H 4.579729 6.834839 5.941249 7.096684 6.686515 46 H 4.594103 5.578125 4.441540 5.976161 3.856680 47 H 2.673828 8.949022 7.719992 9.129536 8.186899 48 H 2.673285 8.049718 6.655175 8.309880 6.110490 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983804 4.816388 0.000000 39 H 3.172111 4.713905 2.411607 0.000000 40 H 4.945618 6.135916 6.050701 4.946158 0.000000 41 H 4.526600 6.290905 4.766482 2.496796 4.293170 42 H 6.431131 7.187130 4.525698 5.368918 4.686377 43 H 6.811413 5.584024 6.681897 8.357008 9.336765 44 H 7.267935 8.342363 3.680393 4.659991 7.120933 45 H 7.986513 6.708123 7.486754 9.330540 11.168747 46 H 5.554967 4.968865 4.350247 6.025478 9.475623 47 H 9.725689 8.515216 8.840268 10.770722 13.271320 48 H 7.866937 7.239257 6.419541 8.091034 11.901752 41 42 43 44 45 41 H 0.000000 42 H 6.245863 0.000000 43 H 10.485724 7.604701 0.000000 44 H 5.789363 4.165970 9.320081 0.000000 45 H 11.665531 9.218121 2.251071 10.132449 0.000000 46 H 8.494188 7.927811 4.779866 7.380601 4.288990 47 H 13.217116 11.093222 4.694039 11.288095 2.451717 48 H 10.537390 10.067904 6.327533 8.914906 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745627 0.0626620 0.0595667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7697968462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2828 2638. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000634 -0.000003367 -0.000002599 2 9 0.000000437 -0.000002491 -0.000000632 3 9 -0.000000182 0.000001715 0.000000590 4 8 -0.000000370 0.000001722 0.000000743 5 7 0.000000269 -0.000001326 0.000003919 6 7 0.000000260 0.000000101 -0.000001715 7 7 0.000000079 0.000000132 0.000003992 8 7 0.000000155 -0.000001228 0.000006168 9 7 -0.000000504 0.000002609 -0.000000790 10 6 -0.000000145 0.000000474 0.000000172 11 6 0.000000053 -0.000000416 -0.000001568 12 6 0.000000302 -0.000001123 0.000001599 13 6 -0.000000289 0.000000532 -0.000000008 14 6 -0.000000047 0.000001049 -0.000003364 15 6 0.000000486 -0.000001717 -0.000001730 16 6 -0.000000168 -0.000000899 0.000000153 17 6 -0.000000379 0.000002240 0.000000820 18 6 -0.000000306 -0.000001540 -0.000002279 19 6 0.000000721 -0.000000406 0.000000476 20 6 -0.000000565 0.000002687 0.000000846 21 6 0.000000106 -0.000002082 0.000004415 22 6 0.000000852 -0.000003415 -0.000002083 23 6 -0.000000621 0.000001341 -0.000000114 24 6 0.000000347 -0.000000512 -0.000001693 25 6 -0.000000583 0.000000724 0.000006427 26 6 0.000000554 -0.000001749 -0.000001989 27 6 -0.000000309 0.000001417 -0.000001376 28 6 0.000000120 -0.000000937 -0.000001404 29 6 -0.000000562 0.000001976 -0.000000898 30 6 -0.000000176 0.000001140 -0.000001474 31 6 -0.000000140 0.000001781 -0.000001126 32 1 0.000000368 -0.000001388 -0.000002261 33 1 0.000000347 -0.000001702 0.000001640 34 1 0.000000530 -0.000002742 0.000001058 35 1 -0.000000374 0.000002344 -0.000002734 36 1 -0.000000216 0.000001835 -0.000003074 37 1 -0.000000115 0.000000848 -0.000004530 38 1 -0.000000386 0.000001717 0.000002168 39 1 -0.000000598 0.000003369 0.000001045 40 1 0.000000192 -0.000001550 -0.000000310 41 1 -0.000000888 0.000004077 0.000001061 42 1 0.000000533 -0.000003273 0.000004128 43 1 0.000000936 -0.000004316 -0.000002631 44 1 -0.000000360 0.000001407 0.000006988 45 1 0.000000600 -0.000002906 -0.000002666 46 1 -0.000000328 0.000001916 -0.000000733 47 1 0.000000390 -0.000001504 -0.000002193 48 1 -0.000000655 0.000003436 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000001930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000110 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= 3.64D-12 DEPred=-2.91D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.57643220D-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: 0.41976 0.58024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 -0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 0.00000 0.00000 3.24268 R3 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 -0.00000 0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 -0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 -0.00000 0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 -0.00000 -0.00000 -0.00000 2.60889 R12 2.49362 0.00000 0.00000 0.00000 0.00000 2.49363 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.849702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750007 -1.737035 2.564744 2 9 0 -3.544780 -1.107372 1.738452 3 9 0 -7.011334 -1.099651 -1.401438 4 8 0 -0.866043 0.263501 -1.274681 5 7 0 -2.120277 2.042333 0.700340 6 7 0 1.542528 -1.025591 0.240072 7 7 0 -1.828674 2.733632 -0.426319 8 7 0 -3.467611 3.764080 0.718061 9 7 0 8.636046 0.981108 -1.648134 10 6 0 -1.556170 -0.220550 -0.145395 11 6 0 -0.890700 -1.571297 0.260470 12 6 0 -1.423971 0.804110 1.004496 13 6 0 -3.034904 -0.459609 -0.480263 14 6 0 -0.808294 -2.532547 -0.929245 15 6 0 0.475834 -1.395597 0.874113 16 6 0 -3.959173 -0.888801 0.467911 17 6 0 -3.520963 -0.258238 -1.770973 18 6 0 2.648814 -0.981789 1.064800 19 6 0 -5.295034 -1.111737 0.193874 20 6 0 -4.854965 -0.468484 -2.098809 21 6 0 -3.099391 2.671306 1.364277 22 6 0 2.405622 -1.334638 2.360999 23 6 0 -5.718569 -0.891597 -1.105089 24 6 0 3.945443 -0.568348 0.497397 25 6 0 -2.664456 3.753310 -0.371646 26 6 0 5.125026 -0.624077 1.248522 27 6 0 4.006338 -0.107663 -0.821913 28 6 0 6.332208 -0.226213 0.702661 29 6 0 5.208924 0.291830 -1.378939 30 6 0 6.379057 0.234967 -0.616906 31 6 0 7.627771 0.647603 -1.187561 32 1 0 -1.534383 -2.011839 1.025336 33 1 0 -0.367370 1.031250 1.152877 34 1 0 -1.840882 0.414382 1.931302 35 1 0 -0.152127 -2.126598 -1.698673 36 1 0 -1.796693 -2.698730 -1.361666 37 1 0 -0.410312 -3.496099 -0.604028 38 1 0 -1.061912 1.216709 -1.353997 39 1 0 -2.822820 0.065058 -2.532459 40 1 0 -5.975417 -1.444191 0.967224 41 1 0 -5.224018 -0.310141 -3.104709 42 1 0 -3.501643 2.306753 2.298591 43 1 0 3.091892 -1.375231 3.193046 44 1 0 -2.689607 4.510790 -1.142066 45 1 0 5.107741 -0.987316 2.269376 46 1 0 3.094600 -0.066047 -1.404037 47 1 0 7.240187 -0.273824 1.292380 48 1 0 5.246053 0.648948 -2.401593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418646 0.000000 3 F 8.739294 4.677175 0.000000 4 O 4.621141 4.258392 6.295940 0.000000 5 N 5.098838 3.609367 6.181583 2.939057 0.000000 6 N 2.557018 5.304012 8.710258 3.123691 4.800015 7 N 5.965141 4.731233 6.519576 2.783509 1.353620 8 N 7.173618 4.977771 6.380135 4.795126 2.186329 9 N 9.344851 12.814181 15.787049 9.536462 11.060742 10 C 3.868207 2.879220 5.666505 1.409208 2.480751 11 C 2.833561 3.073077 6.359759 2.392442 3.842352 12 C 3.690253 2.947930 6.374280 2.407943 1.452773 13 C 5.022891 2.366911 4.131611 2.420320 2.913774 14 C 3.907570 4.078736 6.383875 2.817897 5.030544 15 C 1.746420 4.122559 7.830925 3.028292 4.311537 16 C 5.224231 1.354168 3.585332 3.732544 3.468012 17 C 6.263104 3.610770 3.609324 2.750840 3.655398 18 C 2.534896 6.231388 9.970691 4.402061 5.658832 19 C 6.523384 2.334337 2.343256 4.864555 4.503748 20 C 7.400923 4.104795 2.352578 4.138417 4.649511 21 C 5.974316 3.823191 6.096933 4.213012 1.339807 22 C 1.715954 5.987195 10.143481 5.145484 5.886042 23 C 7.484979 3.585755 1.342516 4.990995 4.981488 24 C 3.981276 7.611452 11.132781 5.194480 6.606800 25 C 7.101044 5.371566 6.595988 4.028465 2.091107 26 C 4.702330 8.697077 12.431399 6.561041 7.739811 27 C 4.972724 8.035812 11.077408 4.907428 6.668969 28 C 6.075434 9.970165 13.536625 7.480943 8.751618 29 C 6.288948 9.396981 12.299245 6.075928 7.816960 30 C 6.760021 10.287475 13.479587 7.274953 8.788651 31 C 8.189623 11.681926 14.744559 8.502940 10.026659 32 H 2.768344 2.316958 6.059563 3.303624 4.109161 33 H 3.302317 3.874602 7.430177 2.594446 2.073587 34 H 3.426740 2.292640 6.335063 3.354312 2.059989 35 H 4.375194 4.935863 6.942023 2.530221 5.197005 36 H 4.777786 3.898585 5.454458 3.106202 5.180179 37 H 3.805492 4.584553 7.067695 3.846044 5.941346 38 H 5.231078 4.596655 6.384622 0.976351 2.453995 39 H 6.480286 4.487371 4.492150 2.334601 3.854111 40 H 6.918754 2.572204 2.608139 5.835071 5.204726 41 H 8.358690 5.187642 2.592095 4.761304 5.444790 42 H 5.873635 3.460039 6.132841 4.887693 2.128966 43 H 2.451548 6.799486 11.102269 6.189610 6.712677 44 H 8.037829 6.371221 7.086723 4.624115 3.132391 45 H 4.431610 8.669626 12.663312 7.057689 7.992803 46 H 4.903115 7.418961 10.158654 3.976434 6.005715 47 H 6.773649 10.826324 14.527370 8.519946 9.660920 48 H 7.111388 9.874381 12.421813 6.227055 8.113343 6 7 8 9 10 6 N 0.000000 7 N 5.093215 0.000000 8 N 6.947727 2.248898 0.000000 9 N 7.609872 10.680568 12.642877 0.000000 10 C 3.224686 2.979994 4.502937 10.372245 0.000000 11 C 2.493754 4.459135 5.942736 10.045717 1.559517 12 C 3.568230 2.435994 3.608315 10.405369 1.545850 13 C 4.668201 3.413896 4.411662 11.817388 1.534907 14 C 3.027306 5.387647 7.030867 10.102383 2.553246 15 C 1.294894 4.904326 6.495951 8.865637 2.559134 16 C 5.508115 4.296590 4.685457 12.907895 2.568488 17 C 5.502007 3.690965 4.730452 12.220636 2.550361 18 C 1.380567 6.006304 7.749462 6.860023 4.441390 19 C 6.838260 5.214130 5.233339 14.207321 3.858552 20 C 6.834373 4.712664 5.270114 13.576148 3.841790 21 C 6.039727 2.196551 1.321868 12.233228 3.608805 22 C 2.310579 6.499940 7.949279 7.762345 4.818609 23 C 7.385861 5.360438 5.483249 14.486438 4.323989 24 C 2.459530 6.715411 8.589062 5.385711 5.549944 25 C 6.396156 1.319570 1.353749 11.705378 4.131713 26 C 3.743325 7.901471 9.662853 4.826437 6.836974 27 C 2.835623 6.502062 8.556975 4.827242 5.604632 28 C 4.877912 8.754157 10.581074 3.505928 7.933834 29 C 4.218916 7.509838 9.577901 3.506099 6.895699 30 C 5.071038 8.581754 10.544840 2.591169 7.962263 31 C 6.470540 9.713669 11.681238 1.157571 9.283564 32 H 3.325162 4.971257 6.098608 10.933563 2.140047 33 H 2.951528 2.743605 4.155589 9.429192 2.160037 34 H 4.047375 3.307180 3.916462 11.086007 2.190176 35 H 2.800500 5.296369 7.178657 9.321608 2.831435 36 H 4.063909 5.512391 6.991791 11.066405 2.771019 37 H 3.260291 6.391625 7.987815 10.147519 3.500365 38 H 3.788413 1.936379 4.070615 9.705277 1.941835 39 H 5.285139 3.541954 4.966326 11.529387 2.717360 40 H 7.564620 6.049102 5.785954 15.040512 4.718576 41 H 7.581924 5.288354 5.856433 13.996082 4.713669 42 H 6.386367 3.225862 2.150125 12.831893 4.018109 43 H 3.353033 7.361693 8.692821 7.728325 5.838060 44 H 7.104420 2.100426 2.150102 11.873718 4.966247 45 H 4.102473 8.320221 9.925674 5.627656 7.129288 46 H 2.456165 5.747414 7.888966 5.644797 4.820551 47 H 5.842587 9.707881 11.458248 3.488538 8.913244 48 H 4.847532 7.635403 9.765461 3.488565 7.219189 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531736 3.905341 3.075134 0.000000 15 C 1.508258 2.909462 3.877588 2.488722 0.000000 16 C 3.150295 3.095339 1.391945 3.818636 4.482313 17 C 3.573397 3.637195 1.393821 3.638621 4.925896 18 C 3.677313 4.447544 5.913083 4.281667 2.220235 19 C 4.428745 4.394623 2.447022 4.838484 5.817750 20 C 4.743183 4.798095 2.435651 4.690819 6.173752 21 C 4.908807 2.534344 3.634434 6.131024 5.437113 22 C 3.915862 4.591310 6.199820 4.752889 2.436930 23 C 5.063107 5.076351 2.789100 5.180196 6.522414 24 C 4.944726 5.565194 7.049318 5.337734 3.586703 25 C 5.647763 3.482866 4.230569 6.577861 6.158294 26 C 6.169477 6.707356 8.342674 6.602213 4.727623 27 C 5.224438 5.801323 7.058305 5.391870 4.123073 28 C 7.360379 7.830132 9.444393 7.679132 5.974443 29 C 6.585160 7.066717 8.326643 6.662301 5.506887 30 C 7.541999 7.990000 9.440538 7.708093 6.303167 31 C 8.921024 9.314700 10.743315 9.019273 7.718508 32 H 1.092440 2.818189 2.632073 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150939 2.584239 34 H 2.763594 1.088427 2.829345 4.234780 3.124236 35 H 2.166123 4.184944 3.545952 1.089664 2.747348 36 H 2.173305 4.243529 2.706234 1.091575 3.444015 37 H 2.164022 4.701771 4.015479 1.092057 2.717032 38 H 3.226266 2.421531 2.732426 3.781753 3.762084 39 H 3.769774 3.874664 2.128794 3.657343 4.961790 40 H 5.135173 5.076604 3.422168 5.610728 6.452105 41 H 5.629617 5.706792 3.420859 5.400958 7.035449 42 H 5.100023 2.872167 3.948751 6.410295 5.617549 43 H 4.949695 5.471041 7.202026 5.791728 3.495944 44 H 6.495764 4.466434 5.026139 7.293368 6.997885 45 H 6.352798 6.890021 8.610555 6.900608 4.854690 46 H 4.573728 5.193812 6.211205 4.641297 3.716935 47 H 8.298168 8.735699 10.428531 8.649595 6.869483 48 H 7.048107 7.490977 8.572902 6.996059 6.137215 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635542 6.828711 0.000000 19 C 1.381782 2.781440 7.992504 0.000000 20 C 2.750847 1.389691 8.159572 2.421535 0.000000 21 C 3.770552 4.311582 6.817379 4.527926 4.993324 22 C 6.655312 7.304536 1.365201 8.002888 8.564826 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911163 7.809538 1.474491 9.261415 9.175916 25 C 4.891865 4.334079 7.260536 5.559536 5.060135 26 C 9.121519 9.165387 2.508652 10.484643 10.527538 27 C 8.106983 7.588389 2.483274 9.410393 8.960097 28 C 10.315360 10.158980 3.777489 11.672008 11.535153 29 C 9.426492 8.755981 3.761400 10.713397 10.118209 30 C 10.455557 9.979255 4.268880 11.779447 11.353155 31 C 11.805015 11.200678 5.702460 13.114973 12.565617 32 H 2.729752 3.852397 4.308329 3.955251 4.813366 33 H 4.129991 4.489636 3.627320 5.458384 5.741183 34 H 2.885647 4.120914 4.780951 4.156786 5.109398 35 H 4.551903 3.852928 4.097883 5.573254 5.002613 36 H 3.361475 3.016064 5.347725 4.144471 3.856216 37 H 4.532270 4.639144 4.297092 5.493845 5.581735 38 H 4.018288 2.897632 4.945044 5.073154 4.216856 39 H 3.347142 1.082491 6.631360 3.863881 2.145305 40 H 2.150119 3.863748 8.637170 1.082366 3.407048 41 H 3.833835 2.163779 8.934059 3.395327 1.083100 42 H 3.711103 4.810499 7.082717 4.396835 5.373133 43 H 7.574991 8.343801 2.209195 8.910947 9.590540 44 H 5.775760 4.881629 7.971036 6.339227 5.513375 45 H 9.244670 9.555654 2.738130 10.608530 10.890626 46 H 7.344170 6.628519 2.670668 8.604228 7.990010 47 H 11.246493 11.188687 4.651205 12.611129 12.563071 48 H 9.763960 8.836359 4.628265 10.997771 10.167148 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064794 8.843785 0.000000 24 C 7.802341 2.535992 9.801305 0.000000 25 C 2.091251 7.685067 5.607202 7.944981 0.000000 26 C 8.860812 3.022856 11.099307 1.399540 9.080886 27 C 7.936842 3.768114 9.760561 1.398756 7.720708 28 C 9.888802 4.404175 12.203766 2.419884 9.895994 29 C 9.067262 4.948842 10.994799 2.420110 8.659480 30 C 9.985079 5.207663 12.159771 2.794542 9.706905 31 C 11.210676 6.617582 13.435056 4.228139 10.781515 32 H 4.949341 4.215001 4.827118 5.691298 6.038673 33 H 3.193495 3.840113 6.118095 4.646366 3.874324 34 H 2.645575 4.612647 5.095264 6.041804 4.138875 35 H 6.409985 4.863149 5.732612 4.903157 6.530400 36 H 6.161581 5.777407 4.325815 6.400529 6.584981 37 H 7.010154 4.625234 5.933977 5.362599 7.595334 38 H 3.695428 5.686331 5.117750 5.629182 3.157136 39 H 4.696123 7.296690 3.367186 7.442486 4.277545 40 H 5.036516 8.496848 2.160049 9.970521 6.306271 41 H 5.777101 9.441132 2.140363 9.854991 5.525634 42 H 1.080579 6.939698 5.170033 8.183495 3.150172 43 H 7.619110 1.079313 9.814891 2.940430 8.493792 44 H 3.135821 8.508927 6.193688 8.515243 1.080719 45 H 9.031154 2.725889 11.340422 2.160180 9.479218 46 H 7.315886 4.032308 8.856797 2.142823 6.987134 47 H 10.751085 5.063623 13.193136 3.402070 10.820755 48 H 9.376468 5.889392 11.147966 3.402579 8.736927 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452349 1.433598 32 H 6.806131 6.143110 8.073155 7.520613 8.388541 33 H 5.737218 4.932163 6.831416 6.168621 7.020005 34 H 7.075907 6.484034 8.289711 7.789254 8.607726 35 H 6.228312 4.705065 7.171085 5.889983 7.028768 36 H 7.682934 6.378097 8.743787 7.617245 8.718035 37 H 6.505415 5.570976 7.606653 6.820903 7.747035 38 H 6.959871 5.265380 7.809281 6.338723 7.541561 39 H 8.828305 7.042243 9.714184 8.117324 9.400678 40 H 11.134251 10.228526 12.370573 11.558881 12.568296 41 H 11.231736 9.510606 12.167558 10.591834 11.879295 42 H 9.171250 8.481552 10.279471 9.667374 10.508123 43 H 2.911879 4.308460 4.245222 5.306973 5.283363 44 H 9.651438 8.140533 10.355450 8.957819 10.039876 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390846 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339491 3.261683 0.000000 34 H 9.971814 2.607924 1.776995 0.000000 35 H 8.275521 3.056800 4.260243 4.741856 0.000000 36 H 10.002439 2.497680 4.720026 4.531784 1.773557 37 H 9.062095 2.474145 4.856486 4.875069 1.772128 38 H 8.709889 4.038313 2.607911 3.470406 3.481984 39 H 10.552864 4.316419 4.532600 4.583819 3.554034 40 H 13.930736 4.477542 6.132901 4.634450 6.440760 41 H 13.029244 5.793656 6.596469 6.109988 5.567812 42 H 11.780063 4.913403 3.572567 2.544424 6.844851 43 H 6.622369 5.148461 4.681873 5.396940 5.917527 44 H 11.017013 6.969710 4.771451 5.191000 7.127660 45 H 4.579729 6.834844 5.941214 7.096648 6.686523 46 H 4.594104 5.578122 4.441521 5.976143 3.856672 47 H 2.673828 8.949027 7.719948 9.129494 8.186909 48 H 2.673286 8.049717 6.655143 8.309853 6.110491 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983796 4.816388 0.000000 39 H 3.172100 4.713902 2.411611 0.000000 40 H 4.945637 6.135923 6.050701 4.946158 0.000000 41 H 4.526601 6.290906 4.766486 2.496798 4.293170 42 H 6.431112 7.187115 4.525692 5.368896 4.686329 43 H 6.811410 5.584021 6.681903 8.357012 9.336762 44 H 7.267923 8.342358 3.680390 4.659986 7.120916 45 H 7.986527 6.708156 7.486733 9.330536 11.168739 46 H 5.554959 4.968872 4.350237 6.025478 9.475620 47 H 9.725704 8.515254 8.840240 10.770716 13.271310 48 H 7.866935 7.239276 6.419520 8.091029 11.901745 41 42 43 44 45 41 H 0.000000 42 H 6.245828 0.000000 43 H 10.485728 7.604719 0.000000 44 H 5.789351 4.165970 9.320094 0.000000 45 H 11.665530 9.218093 2.251065 10.132410 0.000000 46 H 8.494191 7.927803 4.779868 7.380590 4.288990 47 H 13.217114 11.093185 4.694037 11.288040 2.451717 48 H 10.537391 10.067882 6.327535 8.914871 4.951206 46 47 48 46 H 0.000000 47 H 4.949719 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745631 0.0626622 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7712257791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2792 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3498 3071. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000724 -0.000003509 -0.000002462 2 9 0.000000491 -0.000002551 -0.000000416 3 9 -0.000000325 0.000001656 0.000000475 4 8 -0.000000387 0.000001675 0.000000739 5 7 0.000000067 -0.000001020 0.000003520 6 7 0.000000238 -0.000000437 -0.000001727 7 7 -0.000000250 0.000000439 0.000004426 8 7 0.000000049 -0.000001045 0.000006288 9 7 -0.000000563 0.000002434 -0.000000801 10 6 -0.000000015 0.000000136 0.000000245 11 6 0.000000094 -0.000000422 -0.000001832 12 6 0.000000230 -0.000001401 0.000001586 13 6 -0.000000100 0.000000548 0.000000278 14 6 -0.000000160 0.000001217 -0.000003156 15 6 0.000000215 -0.000001170 -0.000001878 16 6 0.000000144 -0.000000792 -0.000000114 17 6 -0.000000446 0.000002313 0.000000747 18 6 0.000000312 -0.000001362 -0.000001978 19 6 0.000000099 -0.000000490 0.000000010 20 6 -0.000000550 0.000002702 0.000000775 21 6 0.000000397 -0.000002125 0.000004591 22 6 0.000000687 -0.000003159 -0.000002377 23 6 -0.000000267 0.000001305 0.000000424 24 6 0.000000153 -0.000000579 -0.000001710 25 6 -0.000000175 0.000000400 0.000005932 26 6 0.000000267 -0.000001602 -0.000002141 27 6 -0.000000243 0.000001221 -0.000000996 28 6 0.000000203 -0.000000882 -0.000001755 29 6 -0.000000514 0.000002059 -0.000000932 30 6 -0.000000282 0.000000973 -0.000001208 31 6 0.000000009 0.000001995 -0.000001172 32 1 0.000000353 -0.000001493 -0.000002248 33 1 0.000000273 -0.000001624 0.000001652 34 1 0.000000518 -0.000002755 0.000001169 35 1 -0.000000385 0.000002309 -0.000002767 36 1 -0.000000270 0.000001784 -0.000003115 37 1 -0.000000041 0.000000787 -0.000004584 38 1 -0.000000393 0.000001796 0.000002082 39 1 -0.000000676 0.000003388 0.000000968 40 1 0.000000308 -0.000001570 -0.000000285 41 1 -0.000000818 0.000004082 0.000001088 42 1 0.000000543 -0.000003292 0.000004221 43 1 0.000000891 -0.000004313 -0.000002597 44 1 -0.000000449 0.000001471 0.000007046 45 1 0.000000654 -0.000003009 -0.000002621 46 1 -0.000000364 0.000002045 -0.000000784 47 1 0.000000395 -0.000001610 -0.000002212 48 1 -0.000000639 0.000003476 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007046 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000054 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -2.32D-11 DEPred=-3.85D-11 R= 6.02D-01 Trust test= 6.02D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.65502883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57150 0.42850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 0.00000 3.30026 R2 3.24268 0.00000 -0.00000 0.00000 0.00000 3.24268 R3 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 -0.00000 0.00000 -0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 0.00000 2.60889 R12 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49363 R13 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-0.00000 -0.00000 -3.14015 D97 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D98 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D101 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13613 D102 0.01243 -0.00000 0.00000 -0.00000 0.00000 0.01243 D103 0.00487 -0.00000 -0.00000 0.00000 0.00000 0.00487 D104 -3.12976 0.00000 0.00000 -0.00000 0.00000 -3.12975 D105 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D106 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D107 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D108 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D109 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D111 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13199 D112 -0.00615 -0.00000 -0.00000 0.00000 -0.00000 -0.00615 D113 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D116 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D119 3.13758 -0.00000 -0.00000 0.00000 -0.00000 3.13758 D120 -0.00270 0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00165 -0.00000 -0.00000 0.00000 -0.00000 0.00165 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.000014 0.000004 NO Predicted change in Energy=-1.415919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737009 2.564752 2 9 0 -3.544785 -1.107378 1.738448 3 9 0 -7.011326 -1.099668 -1.401456 4 8 0 -0.866041 0.263511 -1.274673 5 7 0 -2.120290 2.042336 0.700347 6 7 0 1.542531 -1.025586 0.240074 7 7 0 -1.828687 2.733636 -0.426310 8 7 0 -3.467629 3.764078 0.718067 9 7 0 8.636055 0.981075 -1.648148 10 6 0 -1.556171 -0.220544 -0.145390 11 6 0 -0.890698 -1.571289 0.260475 12 6 0 -1.423980 0.804115 1.004503 13 6 0 -3.034903 -0.459608 -0.480264 14 6 0 -0.808290 -2.532539 -0.929240 15 6 0 0.475836 -1.395586 0.874117 16 6 0 -3.959174 -0.888806 0.467905 17 6 0 -3.520959 -0.258236 -1.770975 18 6 0 2.648817 -0.981779 1.064802 19 6 0 -5.295032 -1.111749 0.193862 20 6 0 -4.854958 -0.468488 -2.098817 21 6 0 -3.099407 2.671305 1.364282 22 6 0 2.405624 -1.334616 2.361004 23 6 0 -5.718563 -0.891609 -1.105101 24 6 0 3.945446 -0.568347 0.497396 25 6 0 -2.664472 3.753313 -0.371639 26 6 0 5.125032 -0.624089 1.248516 27 6 0 4.006340 -0.107656 -0.821912 28 6 0 6.332215 -0.226234 0.702652 29 6 0 5.208928 0.291829 -1.378941 30 6 0 6.379063 0.234951 -0.616913 31 6 0 7.627779 0.647578 -1.187572 32 1 0 -1.534379 -2.011832 1.025342 33 1 0 -0.367380 1.031259 1.152888 34 1 0 -1.840893 0.414384 1.931308 35 1 0 -0.152125 -2.126588 -1.698668 36 1 0 -1.796688 -2.698727 -1.361659 37 1 0 -0.410303 -3.496090 -0.604023 38 1 0 -1.061915 1.216719 -1.353989 39 1 0 -2.822813 0.065065 -2.532458 40 1 0 -5.975416 -1.444208 0.967209 41 1 0 -5.224008 -0.310145 -3.104718 42 1 0 -3.501659 2.306750 2.298596 43 1 0 3.091893 -1.375202 3.193052 44 1 0 -2.689624 4.510793 -1.142057 45 1 0 5.107748 -0.987334 2.269367 46 1 0 3.094601 -0.066029 -1.404033 47 1 0 7.240196 -0.273856 1.292367 48 1 0 5.246056 0.648950 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621134 4.258392 6.295940 0.000000 5 N 5.098829 3.609368 6.181585 2.939057 0.000000 6 N 2.557018 5.304017 8.710257 3.123691 4.800026 7 N 5.965131 4.731233 6.519577 2.783509 1.353620 8 N 7.173609 4.977772 6.380141 4.795127 2.186329 9 N 9.344851 12.814193 15.787048 9.536468 11.060772 10 C 3.868203 2.879220 5.666505 1.409208 2.480751 11 C 2.833562 3.073076 6.359758 2.392442 3.842352 12 C 3.690245 2.947930 6.374281 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913774 14 C 3.907574 4.078731 6.383868 2.817899 5.030544 15 C 1.746421 4.122563 7.830925 3.028289 4.311539 16 C 5.224233 1.354168 3.585332 3.732544 3.468013 17 C 6.263103 3.610770 3.609324 2.750841 3.655398 18 C 2.534896 6.231395 9.970692 4.402058 5.658841 19 C 6.523387 2.334337 2.343256 4.864555 4.503750 20 C 7.400923 4.104795 2.352578 4.138417 4.649512 21 C 5.974308 3.823194 6.096939 4.213013 1.339807 22 C 1.715954 5.987201 10.143483 5.145478 5.886041 23 C 7.484981 3.585755 1.342516 4.990995 4.981490 24 C 3.981276 7.611460 11.132780 5.194480 6.606815 25 C 7.101035 5.371567 6.595991 4.028466 2.091107 26 C 4.702330 8.697088 12.431400 6.561042 7.739832 27 C 4.972724 8.035818 11.077406 4.907428 6.668983 28 C 6.075434 9.970177 13.536626 7.480946 8.751643 29 C 6.288948 9.396988 12.299243 6.075930 7.816979 30 C 6.760021 10.287485 13.479586 7.274957 8.788676 31 C 8.189623 11.681937 14.744559 8.502945 10.026686 32 H 2.768346 2.316957 6.059566 3.303624 4.109159 33 H 3.302306 3.874603 7.430177 2.594446 2.073587 34 H 3.426735 2.292641 6.335065 3.354312 2.059988 35 H 4.375199 4.935858 6.942012 2.530222 5.197006 36 H 4.777789 3.898577 5.454449 3.106208 5.180180 37 H 3.805499 4.584549 7.067690 3.846046 5.941346 38 H 5.231070 4.596655 6.384622 0.976351 2.453996 39 H 6.480283 4.487371 4.492150 2.334601 3.854110 40 H 6.918758 2.572204 2.608139 5.835071 5.204729 41 H 8.358690 5.187642 2.592095 4.761305 5.444791 42 H 5.873627 3.460042 6.132848 4.887694 2.128966 43 H 2.451548 6.799492 11.102272 6.189603 6.712674 44 H 8.037819 6.371221 7.086726 4.624115 3.132391 45 H 4.431609 8.669637 12.663314 7.057690 7.992825 46 H 4.903115 7.418965 10.158650 3.976432 6.005723 47 H 6.773649 10.826337 14.527372 8.519949 9.660949 48 H 7.111388 9.874387 12.421810 6.227057 8.113360 6 7 8 9 10 6 N 0.000000 7 N 5.093224 0.000000 8 N 6.947739 2.248898 0.000000 9 N 7.609873 10.680599 12.642914 0.000000 10 C 3.224690 2.979994 4.502938 10.372254 0.000000 11 C 2.493754 4.459135 5.942736 10.045717 1.559517 12 C 3.568241 2.435994 3.608314 10.405392 1.545850 13 C 4.668203 3.413895 4.411663 11.817394 1.534907 14 C 3.027302 5.387648 7.030868 10.102374 2.553246 15 C 1.294894 4.904326 6.495953 8.865637 2.559134 16 C 5.508118 4.296590 4.685460 12.907902 2.568487 17 C 5.502006 3.690963 4.730454 12.220637 2.550361 18 C 1.380567 6.006311 7.749471 6.860023 4.441392 19 C 6.838262 5.214130 5.233343 14.207326 3.858552 20 C 6.834371 4.712664 5.270118 13.576147 3.841790 21 C 6.039738 2.196551 1.321868 12.233261 3.608806 22 C 2.310579 6.499938 7.949279 7.762345 4.818608 23 C 7.385860 5.360438 5.483253 14.486439 4.323989 24 C 2.459530 6.715426 8.589080 5.385711 5.549949 25 C 6.396166 1.319570 1.353749 11.705413 4.131714 26 C 3.743324 7.901492 9.662879 4.826437 6.836980 27 C 2.835624 6.502075 8.556990 4.827242 5.604637 28 C 4.877912 8.754183 10.581105 3.505928 7.933842 29 C 4.218917 7.509857 9.577923 3.506099 6.895704 30 C 5.071038 8.581779 10.544869 2.591169 7.962270 31 C 6.470541 9.713697 11.681272 1.157571 9.283572 32 H 3.325162 4.971256 6.098608 10.933562 2.140047 33 H 2.951543 2.743606 4.155589 9.429219 2.160037 34 H 4.047387 3.307180 3.916462 11.086031 2.190177 35 H 2.800497 5.296370 7.178658 9.321601 2.831435 36 H 4.063906 5.512393 6.991792 11.066398 2.771020 37 H 3.260283 6.391626 7.987816 10.147502 3.500365 38 H 3.788417 1.936380 4.070617 9.705292 1.941835 39 H 5.285138 3.541951 4.966327 11.529386 2.717361 40 H 7.564622 6.049103 5.785959 15.040519 4.718576 41 H 7.581921 5.288353 5.856436 13.996078 4.713669 42 H 6.386379 3.225862 2.150125 12.831926 4.018110 43 H 3.353033 7.361687 8.692818 7.728324 5.838058 44 H 7.104429 2.100426 2.150102 11.873755 4.966247 45 H 4.102471 8.320242 9.925701 5.627656 7.129294 46 H 2.456167 5.747420 7.888973 5.644797 4.820553 47 H 5.842586 9.707909 11.458284 3.488539 8.913252 48 H 4.847534 7.635421 9.765481 3.488565 7.219194 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075131 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150294 3.095339 1.391945 3.818631 4.482314 17 C 3.573397 3.637195 1.393821 3.638618 4.925895 18 C 3.677313 4.447553 5.913084 4.281664 2.220235 19 C 4.428744 4.394624 2.447022 4.838477 5.817751 20 C 4.743183 4.798096 2.435651 4.690814 6.173752 21 C 4.908808 2.534343 3.634436 6.131024 5.437115 22 C 3.915862 4.591310 6.199820 4.752890 2.436931 23 C 5.063107 5.076352 2.789100 5.180190 6.522414 24 C 4.944726 5.565208 7.049320 5.337729 3.586703 25 C 5.647763 3.482866 4.230570 6.577862 6.158295 26 C 6.169475 6.707374 8.342678 6.602205 4.727622 27 C 5.224439 5.801335 7.058307 5.391867 4.123074 28 C 7.360378 7.830153 9.444398 7.679123 5.974443 29 C 6.585160 7.066733 8.326646 6.662297 5.506887 30 C 7.541999 7.990020 9.440543 7.708086 6.303167 31 C 8.921024 9.314721 10.743320 9.019265 7.718508 32 H 1.092440 2.818187 2.632075 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150941 2.584241 34 H 2.763594 1.088427 2.829346 4.234780 3.124240 35 H 2.166123 4.184945 3.545947 1.089664 2.747349 36 H 2.173305 4.243528 2.706231 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717031 38 H 3.226267 2.421532 2.732425 3.781755 3.762083 39 H 3.769774 3.874664 2.128794 3.657343 4.961788 40 H 5.135171 5.076605 3.422168 5.610720 6.452107 41 H 5.629616 5.706793 3.420859 5.400954 7.035448 42 H 5.100024 2.872167 3.948754 6.410295 5.617552 43 H 4.949696 5.471040 7.202026 5.791730 3.495944 44 H 6.495765 4.466435 5.026139 7.293369 6.997886 45 H 6.352795 6.890039 8.610559 6.900598 4.854689 46 H 4.573730 5.193820 6.211205 4.641299 3.716937 47 H 8.298167 8.735722 10.428537 8.649584 6.869482 48 H 7.048108 7.490992 8.572905 6.996056 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635546 6.828710 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770555 4.311584 6.817388 4.527930 4.993328 22 C 6.655315 7.304534 1.365201 8.002892 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911168 7.809537 1.474491 9.261418 9.175914 25 C 4.891866 4.334079 7.260543 5.559538 5.060136 26 C 9.121525 9.165388 2.508652 10.484648 10.527538 27 C 8.106986 7.588387 2.483274 9.410394 8.960094 28 C 10.315367 10.158981 3.777489 11.672013 11.535153 29 C 9.426496 8.755980 3.761400 10.713399 10.118207 30 C 10.455563 9.979255 4.268880 11.779451 11.353154 31 C 11.805022 11.200679 5.702460 13.114978 12.565615 32 H 2.729753 3.852400 4.308329 3.955252 4.813369 33 H 4.129992 4.489636 3.627330 5.458385 5.741183 34 H 2.885648 4.120915 4.780962 4.156787 5.109399 35 H 4.551897 3.852922 4.097882 5.573245 5.002604 36 H 3.361467 3.016064 5.347723 4.144461 3.856213 37 H 4.532266 4.639143 4.297087 5.493840 5.581732 38 H 4.018288 2.897631 4.945045 5.073154 4.216855 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637174 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711108 4.810503 7.082727 4.396842 5.373137 43 H 7.574995 8.343799 2.209195 8.910951 9.590539 44 H 5.775760 4.881629 7.971043 6.339228 5.513375 45 H 9.244676 9.555654 2.738129 10.608536 10.890626 46 H 7.344171 6.628515 2.670668 8.604228 7.990005 47 H 11.246501 11.188689 4.651204 12.611135 12.563071 48 H 9.763963 8.836357 4.628265 10.997772 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064799 8.843786 0.000000 24 C 7.802358 2.535992 9.801305 0.000000 25 C 2.091251 7.685065 5.607204 7.944997 0.000000 26 C 8.860836 3.022856 11.099308 1.399540 9.080909 27 C 7.936857 3.768113 9.760560 1.398756 7.720722 28 C 9.888831 4.404175 12.203768 2.419884 9.896023 29 C 9.067282 4.948841 10.994798 2.420110 8.659501 30 C 9.985106 5.207663 12.159771 2.794542 9.706933 31 C 11.210707 6.617582 13.435057 4.228140 10.781547 32 H 4.949340 4.215002 4.827120 5.691297 6.038672 33 H 3.193495 3.840112 6.118096 4.646384 3.874324 34 H 2.645575 4.612651 5.095265 6.041820 4.138875 35 H 6.409986 4.863151 5.732602 4.903153 6.530400 36 H 6.161581 5.777408 4.325807 6.400525 6.584983 37 H 7.010154 4.625235 5.933972 5.362589 7.595335 38 H 3.695428 5.686326 5.117750 5.629187 3.157136 39 H 4.696124 7.296686 3.367186 7.442483 4.277544 40 H 5.036522 8.496853 2.160049 9.970525 6.306274 41 H 5.777105 9.441130 2.140363 9.854987 5.525635 42 H 1.080579 6.939700 5.170040 8.183513 3.150172 43 H 7.619108 1.079313 9.814893 2.940430 8.493787 44 H 3.135821 8.508924 6.193689 8.515258 1.080719 45 H 9.031180 2.725890 11.340424 2.160180 9.479243 46 H 7.315894 4.032307 8.856794 2.142823 6.987140 47 H 10.751118 5.063624 13.193139 3.402070 10.820788 48 H 9.376486 5.889391 11.147964 3.402579 8.736946 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143110 8.073153 7.520613 8.388540 33 H 5.737240 4.932179 6.831441 6.168641 7.020029 34 H 7.075927 6.484048 8.289734 7.789271 8.607747 35 H 6.228305 4.705063 7.171078 5.889980 7.028761 36 H 7.682926 6.378096 8.743779 7.617243 8.718029 37 H 6.505400 5.570969 7.606636 6.820893 7.747021 38 H 6.959879 5.265385 7.809292 6.338731 7.541572 39 H 8.828304 7.042239 9.714182 8.117321 9.400676 40 H 11.134257 10.228528 12.370580 11.558884 12.568301 41 H 11.231733 9.510600 12.167555 10.591828 11.879291 42 H 9.171275 8.481567 10.279501 9.667395 10.508150 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651461 8.140546 10.355479 8.957840 10.039905 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339517 3.261680 0.000000 34 H 9.971837 2.607921 1.776995 0.000000 35 H 8.275514 3.056800 4.260247 4.741856 0.000000 36 H 10.002432 2.497680 4.720028 4.531782 1.773557 37 H 9.062079 2.474145 4.856487 4.875069 1.772128 38 H 8.709902 4.038314 2.607912 3.470406 3.481985 39 H 10.552863 4.316422 4.532599 4.583819 3.554029 40 H 13.930742 4.477543 6.132902 4.634451 6.440750 41 H 13.029240 5.793659 6.596469 6.109989 5.567803 42 H 11.780094 4.913402 3.572566 2.544424 6.844851 43 H 6.622368 5.148462 4.681868 5.396943 5.917530 44 H 11.017046 6.969710 4.771451 5.191000 7.127661 45 H 4.579730 6.834841 5.941235 7.096669 6.686514 46 H 4.594104 5.578124 4.441531 5.976152 3.856675 47 H 2.673828 8.949024 7.719974 9.129518 8.186899 48 H 2.673286 8.049718 6.655161 8.309868 6.110489 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983800 4.816389 0.000000 39 H 3.172104 4.713903 2.411609 0.000000 40 H 4.945626 6.135917 6.050701 4.946158 0.000000 41 H 4.526599 6.290904 4.766485 2.496798 4.293170 42 H 6.431111 7.187115 4.525693 5.368898 4.686336 43 H 6.811412 5.584023 6.681897 8.357007 9.336768 44 H 7.267925 8.342359 3.680391 4.659985 7.120918 45 H 7.986517 6.708138 7.486741 9.330534 11.168746 46 H 5.554962 4.968871 4.350238 6.025472 9.475620 47 H 9.725694 8.515235 8.840252 10.770715 13.271317 48 H 7.866934 7.239269 6.419528 8.091026 11.901747 41 42 43 44 45 41 H 0.000000 42 H 6.245832 0.000000 43 H 10.485726 7.604719 0.000000 44 H 5.789351 4.165970 9.320088 0.000000 45 H 11.665528 9.218120 2.251068 10.132434 0.000000 46 H 8.494184 7.927811 4.779867 7.380595 4.288990 47 H 13.217112 11.093218 4.694037 11.288074 2.451717 48 H 10.537385 10.067900 6.327533 8.914891 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626620 0.0595668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7707763216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22685.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3208 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3563 3045. Error on total polarization charges = 0.01102 SCF Done: E(RCAM-B3LYP) = -1794.77776249 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 0.000000736 -0.000003567 -0.000002541 2 9 0.000000470 -0.000002529 -0.000000522 3 9 -0.000000337 0.000001687 0.000000499 4 8 -0.000000421 0.000001646 0.000000704 5 7 0.000000103 -0.000001115 0.000003561 6 7 0.000000150 -0.000000241 -0.000001667 7 7 -0.000000128 0.000000479 0.000004382 8 7 0.000000091 -0.000001096 0.000006136 9 7 -0.000000432 0.000002569 -0.000000843 10 6 0.000000035 0.000000125 0.000000234 11 6 0.000000120 -0.000000388 -0.000001769 12 6 0.000000244 -0.000001378 0.000001601 13 6 -0.000000124 0.000000540 0.000000227 14 6 -0.000000149 0.000001198 -0.000003175 15 6 0.000000271 -0.000001222 -0.000001879 16 6 0.000000143 -0.000000837 0.000000091 17 6 -0.000000421 0.000002283 0.000000731 18 6 0.000000196 -0.000001422 -0.000002032 19 6 0.000000155 -0.000000448 0.000000071 20 6 -0.000000562 0.000002700 0.000000766 21 6 0.000000364 -0.000002029 0.000004566 22 6 0.000000711 -0.000003234 -0.000002300 23 6 -0.000000298 0.000001334 0.000000334 24 6 0.000000194 -0.000000591 -0.000001732 25 6 -0.000000343 0.000000462 0.000006084 26 6 0.000000391 -0.000001566 -0.000002109 27 6 -0.000000203 0.000001194 -0.000001091 28 6 0.000000204 -0.000000760 -0.000001918 29 6 -0.000000295 0.000002041 -0.000000839 30 6 -0.000000184 0.000001044 -0.000001272 31 6 -0.000000448 0.000001771 -0.000000976 32 1 0.000000335 -0.000001485 -0.000002253 33 1 0.000000270 -0.000001623 0.000001649 34 1 0.000000519 -0.000002775 0.000001171 35 1 -0.000000379 0.000002310 -0.000002763 36 1 -0.000000277 0.000001788 -0.000003124 37 1 -0.000000052 0.000000789 -0.000004578 38 1 -0.000000381 0.000001800 0.000002104 39 1 -0.000000660 0.000003352 0.000000957 40 1 0.000000283 -0.000001542 -0.000000282 41 1 -0.000000820 0.000004076 0.000001093 42 1 0.000000516 -0.000003325 0.000004246 43 1 0.000000900 -0.000004335 -0.000002605 44 1 -0.000000428 0.000001444 0.000007040 45 1 0.000000633 -0.000002988 -0.000002606 46 1 -0.000000383 0.000001986 -0.000000795 47 1 0.000000345 -0.000001556 -0.000002204 48 1 -0.000000654 0.000003434 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007040 RMS 0.000001921 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 0.000000035 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.59D-11 DEPred=-1.42D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00313 0.00341 0.00562 0.00666 Eigenvalues --- 0.01015 0.01282 0.01485 0.01549 0.01820 Eigenvalues --- 0.01865 0.01939 0.02069 0.02117 0.02159 Eigenvalues --- 0.02171 0.02178 0.02202 0.02212 0.02223 Eigenvalues --- 0.02234 0.02239 0.02255 0.02267 0.02279 Eigenvalues --- 0.02304 0.02314 0.02332 0.02515 0.02533 Eigenvalues --- 0.02832 0.03011 0.03826 0.04045 0.04917 Eigenvalues --- 0.04991 0.05325 0.05541 0.05580 0.05679 Eigenvalues --- 0.05753 0.06373 0.06730 0.07161 0.07750 Eigenvalues --- 0.08336 0.08475 0.09383 0.12624 0.13359 Eigenvalues --- 0.15012 0.15413 0.15689 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16027 0.16101 0.16152 0.16754 0.17456 Eigenvalues --- 0.18367 0.19548 0.21964 0.22285 0.22784 Eigenvalues --- 0.23097 0.23407 0.23635 0.23948 0.24192 Eigenvalues --- 0.24398 0.24772 0.24893 0.25011 0.25107 Eigenvalues --- 0.25778 0.26122 0.26394 0.27583 0.28590 Eigenvalues --- 0.28742 0.29442 0.30249 0.31713 0.32277 Eigenvalues --- 0.32542 0.33824 0.34569 0.34689 0.34738 Eigenvalues --- 0.34845 0.34937 0.35090 0.35191 0.35515 Eigenvalues --- 0.35540 0.35567 0.35630 0.35693 0.35738 Eigenvalues --- 0.35781 0.35796 0.36036 0.36205 0.36606 Eigenvalues --- 0.40215 0.41975 0.42783 0.42893 0.43398 Eigenvalues --- 0.43993 0.44938 0.46125 0.46661 0.47017 Eigenvalues --- 0.47138 0.47721 0.47965 0.48130 0.48780 Eigenvalues --- 0.49643 0.49718 0.51340 0.51995 0.52950 Eigenvalues --- 0.54925 0.55493 0.56549 0.61491 0.63818 Eigenvalues --- 0.66616 1.21418 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.62981477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95861351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30026 -0.00000 0.00000 -0.00000 -0.00000 3.30026 R2 3.24268 0.00000 0.00000 -0.00000 -0.00000 3.24268 R3 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R4 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R5 2.66302 -0.00000 0.00000 -0.00000 -0.00000 2.66302 R6 1.84504 -0.00000 0.00000 -0.00000 -0.00000 1.84504 R7 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R8 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R9 2.53187 -0.00000 0.00000 -0.00000 -0.00000 2.53187 R10 2.44699 0.00000 0.00000 0.00000 0.00000 2.44699 R11 2.60889 -0.00000 0.00000 -0.00000 -0.00000 2.60889 R12 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R13 2.49797 0.00000 0.00000 -0.00000 -0.00000 2.49797 R14 2.55821 -0.00000 0.00000 -0.00000 -0.00000 2.55821 R15 2.18749 0.00000 0.00000 0.00000 0.00000 2.18749 R16 2.94706 -0.00000 0.00000 -0.00000 -0.00000 2.94706 R17 2.92123 0.00000 0.00000 0.00000 0.00000 2.92123 R18 2.90055 0.00000 0.00000 0.00000 0.00000 2.90056 R19 2.89456 0.00000 0.00000 0.00000 0.00000 2.89456 R20 2.85020 -0.00000 0.00000 0.00000 0.00000 2.85020 R21 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R22 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R23 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R24 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R25 2.63394 -0.00000 0.00000 -0.00000 -0.00000 2.63394 R26 2.05917 0.00000 0.00000 -0.00000 -0.00000 2.05917 R27 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 R28 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R29 2.61119 -0.00000 0.00000 -0.00000 -0.00000 2.61119 R30 2.62613 0.00000 0.00000 0.00000 0.00000 2.62614 R31 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R32 2.57986 0.00000 0.00000 0.00000 0.00000 2.57986 R33 2.78638 0.00000 0.00000 0.00000 0.00000 2.78638 R34 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R35 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 R36 2.61324 -0.00000 0.00000 -0.00000 -0.00000 2.61324 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R39 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R40 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R41 2.64327 -0.00000 0.00000 0.00000 0.00000 2.64327 R42 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R43 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R44 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R45 2.61581 0.00000 0.00000 -0.00000 -0.00000 2.61581 R46 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R47 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R48 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R49 2.64098 -0.00000 0.00000 -0.00000 -0.00000 2.64098 R50 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R51 2.70911 -0.00000 0.00000 0.00000 0.00000 2.70911 A1 1.56148 0.00000 0.00000 0.00000 0.00000 1.56148 A2 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A3 2.10167 -0.00000 0.00000 -0.00000 -0.00000 2.10167 A4 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A5 2.27396 0.00000 0.00000 0.00000 0.00000 2.27396 A6 1.95699 0.00000 0.00000 -0.00000 -0.00000 1.95699 A7 1.79642 0.00000 0.00000 -0.00000 -0.00000 1.79641 A8 1.79433 -0.00000 0.00000 0.00000 0.00000 1.79433 A9 1.87244 -0.00000 0.00000 0.00000 0.00000 1.87244 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A14 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A15 1.94375 0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.97317 -0.00000 0.00000 0.00000 0.00000 1.97317 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91811 0.00000 0.00000 -0.00000 -0.00000 1.91811 A19 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A20 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A21 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A24 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A25 1.94261 -0.00000 0.00000 -0.00000 -0.00000 1.94261 A26 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A27 2.14019 0.00000 0.00000 0.00000 0.00000 2.14019 A28 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A29 2.03061 0.00000 0.00000 0.00000 0.00000 2.03061 A30 1.92522 -0.00000 0.00000 -0.00000 -0.00000 1.92522 A31 1.93319 0.00000 0.00000 -0.00000 -0.00000 1.93319 A32 1.91985 -0.00000 0.00000 -0.00000 -0.00000 1.91985 A33 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A34 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A35 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88981 A36 1.98291 0.00000 0.00000 0.00000 0.00000 1.98291 A37 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A38 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 A39 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A40 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A41 2.16108 -0.00000 0.00000 -0.00000 -0.00000 2.16108 A42 2.13099 0.00000 0.00000 0.00000 0.00000 2.13099 A43 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A44 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A45 2.00011 0.00000 0.00000 0.00000 0.00000 2.00011 A46 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20742 -0.00000 0.00000 -0.00000 -0.00000 2.20742 A48 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 A49 2.11247 0.00000 0.00000 0.00000 0.00000 2.11247 A50 2.12602 -0.00000 0.00000 -0.00000 -0.00000 2.12601 A51 2.06718 -0.00000 0.00000 -0.00000 -0.00000 2.06718 A52 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A54 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A55 2.14377 -0.00000 0.00000 0.00000 0.00000 2.14377 A56 2.21167 -0.00000 0.00000 -0.00000 -0.00000 2.21167 A57 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.25028 0.00000 0.00000 0.00000 0.00000 2.25028 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A62 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A63 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A66 1.99903 -0.00000 0.00000 0.00000 0.00000 1.99903 A67 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A68 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A71 2.07379 0.00000 0.00000 -0.00000 -0.00000 2.07379 A72 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A73 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A74 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A75 2.09021 0.00000 0.00000 -0.00000 -0.00000 2.09021 A76 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A77 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A78 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A81 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A82 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A83 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D1 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.12055 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00440 -0.00000 0.00000 0.00000 0.00000 -0.00440 D4 3.13182 -0.00000 0.00000 0.00000 0.00000 3.13182 D5 -2.81663 0.00000 0.00000 0.00001 0.00001 -2.81662 D6 -0.73526 0.00000 0.00000 0.00001 0.00001 -0.73525 D7 1.38508 -0.00000 0.00000 0.00001 0.00001 1.38509 D8 3.11693 -0.00000 0.00000 -0.00001 -0.00001 3.11692 D9 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00064 D10 -0.97696 -0.00000 0.00000 -0.00001 -0.00001 -0.97697 D11 1.11344 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0.00000 -0.00000 -0.00000 3.13767 D30 -0.91610 0.00000 0.00000 0.00001 0.00001 -0.91609 D31 1.25361 0.00000 0.00000 0.00001 0.00001 1.25361 D32 -2.98165 0.00000 0.00000 0.00001 0.00001 -2.98164 D33 -2.98551 -0.00000 0.00000 0.00001 0.00001 -2.98550 D34 -0.81580 -0.00000 0.00000 0.00001 0.00001 -0.81580 D35 1.23212 -0.00000 0.00000 0.00001 0.00001 1.23213 D36 1.17729 0.00000 0.00000 0.00001 0.00001 1.17730 D37 -2.93619 0.00000 0.00000 0.00001 0.00001 -2.93618 D38 -0.88826 0.00000 0.00000 0.00001 0.00001 -0.88826 D39 1.16604 -0.00000 0.00000 0.00000 0.00000 1.16604 D40 -0.92014 -0.00000 0.00000 0.00000 0.00000 -0.92014 D41 -3.02202 -0.00000 0.00000 0.00000 0.00000 -3.02202 D42 -3.06685 -0.00000 0.00000 0.00000 0.00000 -3.06685 D43 1.13016 -0.00000 0.00000 0.00000 0.00000 1.13016 D44 -0.97173 -0.00000 0.00000 0.00000 0.00000 -0.97173 D45 -0.95595 0.00000 0.00000 0.00000 0.00000 -0.95595 D46 -3.04213 0.00000 0.00000 0.00000 0.00000 -3.04213 D47 1.13917 0.00000 0.00000 0.00000 0.00000 1.13917 D48 -3.09708 0.00000 0.00000 0.00000 0.00000 -3.09707 D49 0.04883 0.00000 0.00000 0.00000 0.00000 0.04883 D50 1.12767 0.00000 0.00000 0.00000 0.00000 1.12767 D51 -2.00961 0.00000 0.00000 0.00000 0.00000 -2.00961 D52 -0.99023 0.00000 0.00000 0.00000 0.00000 -0.99022 D53 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 D54 1.12582 -0.00000 0.00000 0.00001 0.00001 1.12582 D55 -0.97758 -0.00000 0.00000 0.00001 0.00001 -0.97757 D56 -3.06614 -0.00000 0.00000 0.00001 0.00001 -3.06613 D57 -1.07461 0.00000 0.00000 0.00001 0.00001 -1.07460 D58 3.10518 0.00000 0.00000 0.00001 0.00001 3.10519 D59 1.01662 0.00000 0.00000 0.00001 0.00001 1.01663 D60 -3.11871 0.00000 0.00000 0.00001 0.00001 -3.11870 D61 1.06108 0.00000 0.00000 0.00001 0.00001 1.06109 D62 -1.02747 0.00000 0.00000 0.00001 0.00001 -1.02746 D63 1.94309 0.00000 0.00000 0.00002 0.00002 1.94311 D64 -1.22962 0.00000 0.00000 0.00002 0.00002 -1.22960 D65 -2.15646 0.00000 0.00000 0.00002 0.00002 -2.15644 D66 0.95402 0.00000 0.00000 0.00002 0.00002 0.95404 D67 -0.09506 0.00000 0.00000 0.00002 0.00002 -0.09504 D68 3.01542 0.00000 0.00000 0.00002 0.00002 3.01544 D69 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D70 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D71 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D74 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D79 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D84 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D85 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D86 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D87 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D89 -3.03537 -0.00000 0.00000 -0.00004 -0.00004 -3.03541 D90 0.10682 -0.00000 0.00000 -0.00003 -0.00003 0.10678 D91 0.11102 -0.00000 0.00000 -0.00003 -0.00003 0.11099 D92 -3.02997 -0.00000 0.00000 -0.00003 -0.00003 -3.03000 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D98 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13613 0.00000 0.00000 0.00000 0.00000 -3.13613 D102 0.01243 0.00000 0.00000 -0.00000 -0.00000 0.01243 D103 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D104 -3.12975 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D105 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D106 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D107 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D108 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D109 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D112 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D113 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D114 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D115 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D119 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D120 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.250316D-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) 1.7464 -DE/DX = 0.0 ! ! R2 R(1,22) 1.716 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3542 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3425 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4092 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3536 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4528 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3398 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2949 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3806 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3196 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3219 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3537 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1576 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5595 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5459 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5349 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5317 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5083 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0924 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0909 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0884 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3919 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3938 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0897 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0916 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3818 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3897 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0825 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3652 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4745 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3839 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3829 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0806 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0793 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3995 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3988 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0807 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3833 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0837 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3842 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0825 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3986 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0837 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3975 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0839 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4336 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4661 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.59 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.4168 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2771 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2884 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1274 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.927 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.8073 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2829 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0587 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5161 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1226 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4497 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3596 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3684 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0544 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2641 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8994 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8105 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2157 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.6065 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.3756 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4498 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7856 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3031 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2529 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6239 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0301 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3455 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.307 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7638 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9994 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.799 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6349 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2783 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6123 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8854 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4811 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0578 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1213 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8209 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.0965 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0121 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8897 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5977 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9261 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4757 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1526 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0357 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8116 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4405 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6048 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9546 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4508 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.829 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7194 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.195 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8724 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9318 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5058 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3507 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1434 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5658 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5767 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8575 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.5362 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7906 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6729 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8164 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3631 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8193 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8257 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8945 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2798 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7602 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2512 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9883 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7518 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3009 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9472 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9878 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9765 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0356 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9948 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9774 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3788 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.7946 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2522 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4402 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.3807 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -42.1266 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.3596 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.5864 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0369 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -55.9763 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.7949 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.2595 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.3199 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.9088 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) 0.0367 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2174 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9072 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.6609 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.6492 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3915 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.722 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1933 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5632 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2817 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8978 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3621 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.963 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4083 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.7751 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.4879 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.8268 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.8357 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.0564 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.7417 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.5959 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.4544 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2309 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8933 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8092 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.7199 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.1491 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.7176 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.7533 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.6759 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.772 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3011 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2696 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.4491 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.798 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6106 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1422 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.7355 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.5116 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5049 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0108 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6762 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.5702 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.9141 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.2487 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6883 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.796 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8694 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.3317 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.4508 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.555 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.6624 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.4455 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.7719 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0529 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9957 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.7107 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2321 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9681 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.435 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2004 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3327 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8519 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1561 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.092 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.9 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0356 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9587 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.489 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4342 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0949 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5658 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8299 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1692 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.9162 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.1183 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.3591 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.6064 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.99 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0907 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0019 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9174 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9638 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1175 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1117 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8069 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6868 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7123 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.279 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.3219 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7507 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1459 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2158 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8876 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1566 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.959 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4503 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3521 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0313 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8986 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9265 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0034 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0325 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9579 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7704 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.155 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0948 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9799 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9751 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750008 -1.737009 2.564752 2 9 0 -3.544785 -1.107378 1.738448 3 9 0 -7.011326 -1.099668 -1.401456 4 8 0 -0.866041 0.263511 -1.274673 5 7 0 -2.120290 2.042336 0.700347 6 7 0 1.542531 -1.025586 0.240074 7 7 0 -1.828687 2.733636 -0.426310 8 7 0 -3.467629 3.764078 0.718067 9 7 0 8.636055 0.981075 -1.648148 10 6 0 -1.556171 -0.220544 -0.145390 11 6 0 -0.890698 -1.571289 0.260475 12 6 0 -1.423980 0.804115 1.004503 13 6 0 -3.034903 -0.459608 -0.480264 14 6 0 -0.808290 -2.532539 -0.929240 15 6 0 0.475836 -1.395586 0.874117 16 6 0 -3.959174 -0.888806 0.467905 17 6 0 -3.520959 -0.258236 -1.770975 18 6 0 2.648817 -0.981779 1.064802 19 6 0 -5.295032 -1.111749 0.193862 20 6 0 -4.854958 -0.468488 -2.098817 21 6 0 -3.099407 2.671305 1.364282 22 6 0 2.405624 -1.334616 2.361004 23 6 0 -5.718563 -0.891609 -1.105101 24 6 0 3.945446 -0.568347 0.497396 25 6 0 -2.664472 3.753313 -0.371639 26 6 0 5.125032 -0.624089 1.248516 27 6 0 4.006340 -0.107656 -0.821912 28 6 0 6.332215 -0.226234 0.702652 29 6 0 5.208928 0.291829 -1.378941 30 6 0 6.379063 0.234951 -0.616913 31 6 0 7.627779 0.647578 -1.187572 32 1 0 -1.534379 -2.011832 1.025342 33 1 0 -0.367380 1.031259 1.152888 34 1 0 -1.840893 0.414384 1.931308 35 1 0 -0.152125 -2.126588 -1.698668 36 1 0 -1.796688 -2.698727 -1.361659 37 1 0 -0.410303 -3.496090 -0.604023 38 1 0 -1.061915 1.216719 -1.353989 39 1 0 -2.822813 0.065065 -2.532458 40 1 0 -5.975416 -1.444208 0.967209 41 1 0 -5.224008 -0.310145 -3.104718 42 1 0 -3.501659 2.306750 2.298596 43 1 0 3.091893 -1.375202 3.193052 44 1 0 -2.689624 4.510793 -1.142057 45 1 0 5.107748 -0.987334 2.269367 46 1 0 3.094601 -0.066029 -1.404033 47 1 0 7.240196 -0.273856 1.292367 48 1 0 5.246056 0.648950 -2.401595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418649 0.000000 3 F 8.739297 4.677175 0.000000 4 O 4.621134 4.258392 6.295940 0.000000 5 N 5.098829 3.609368 6.181585 2.939057 0.000000 6 N 2.557018 5.304017 8.710257 3.123691 4.800026 7 N 5.965131 4.731233 6.519577 2.783509 1.353620 8 N 7.173609 4.977772 6.380141 4.795127 2.186329 9 N 9.344851 12.814193 15.787048 9.536468 11.060772 10 C 3.868203 2.879220 5.666505 1.409208 2.480751 11 C 2.833562 3.073076 6.359758 2.392442 3.842352 12 C 3.690245 2.947930 6.374281 2.407943 1.452773 13 C 5.022890 2.366911 4.131611 2.420320 2.913774 14 C 3.907574 4.078731 6.383868 2.817899 5.030544 15 C 1.746421 4.122563 7.830925 3.028289 4.311539 16 C 5.224233 1.354168 3.585332 3.732544 3.468013 17 C 6.263103 3.610770 3.609324 2.750841 3.655398 18 C 2.534896 6.231395 9.970692 4.402058 5.658841 19 C 6.523387 2.334337 2.343256 4.864555 4.503750 20 C 7.400923 4.104795 2.352578 4.138417 4.649512 21 C 5.974308 3.823194 6.096939 4.213013 1.339807 22 C 1.715954 5.987201 10.143483 5.145478 5.886041 23 C 7.484981 3.585755 1.342516 4.990995 4.981490 24 C 3.981276 7.611460 11.132780 5.194480 6.606815 25 C 7.101035 5.371567 6.595991 4.028466 2.091107 26 C 4.702330 8.697088 12.431400 6.561042 7.739832 27 C 4.972724 8.035818 11.077406 4.907428 6.668983 28 C 6.075434 9.970177 13.536626 7.480946 8.751643 29 C 6.288948 9.396988 12.299243 6.075930 7.816979 30 C 6.760021 10.287485 13.479586 7.274957 8.788676 31 C 8.189623 11.681937 14.744559 8.502945 10.026686 32 H 2.768346 2.316957 6.059566 3.303624 4.109159 33 H 3.302306 3.874603 7.430177 2.594446 2.073587 34 H 3.426735 2.292641 6.335065 3.354312 2.059988 35 H 4.375199 4.935858 6.942012 2.530222 5.197006 36 H 4.777789 3.898577 5.454449 3.106208 5.180180 37 H 3.805499 4.584549 7.067690 3.846046 5.941346 38 H 5.231070 4.596655 6.384622 0.976351 2.453996 39 H 6.480283 4.487371 4.492150 2.334601 3.854110 40 H 6.918758 2.572204 2.608139 5.835071 5.204729 41 H 8.358690 5.187642 2.592095 4.761305 5.444791 42 H 5.873627 3.460042 6.132848 4.887694 2.128966 43 H 2.451548 6.799492 11.102272 6.189603 6.712674 44 H 8.037819 6.371221 7.086726 4.624115 3.132391 45 H 4.431609 8.669637 12.663314 7.057690 7.992825 46 H 4.903115 7.418965 10.158650 3.976432 6.005723 47 H 6.773649 10.826337 14.527372 8.519949 9.660949 48 H 7.111388 9.874387 12.421810 6.227057 8.113360 6 7 8 9 10 6 N 0.000000 7 N 5.093224 0.000000 8 N 6.947739 2.248898 0.000000 9 N 7.609873 10.680599 12.642914 0.000000 10 C 3.224690 2.979994 4.502938 10.372254 0.000000 11 C 2.493754 4.459135 5.942736 10.045717 1.559517 12 C 3.568241 2.435994 3.608314 10.405392 1.545850 13 C 4.668203 3.413895 4.411663 11.817394 1.534907 14 C 3.027302 5.387648 7.030868 10.102374 2.553246 15 C 1.294894 4.904326 6.495953 8.865637 2.559134 16 C 5.508118 4.296590 4.685460 12.907902 2.568487 17 C 5.502006 3.690963 4.730454 12.220637 2.550361 18 C 1.380567 6.006311 7.749471 6.860023 4.441392 19 C 6.838262 5.214130 5.233343 14.207326 3.858552 20 C 6.834371 4.712664 5.270118 13.576147 3.841790 21 C 6.039738 2.196551 1.321868 12.233261 3.608806 22 C 2.310579 6.499938 7.949279 7.762345 4.818608 23 C 7.385860 5.360438 5.483253 14.486439 4.323989 24 C 2.459530 6.715426 8.589080 5.385711 5.549949 25 C 6.396166 1.319570 1.353749 11.705413 4.131714 26 C 3.743324 7.901492 9.662879 4.826437 6.836980 27 C 2.835624 6.502075 8.556990 4.827242 5.604637 28 C 4.877912 8.754183 10.581105 3.505928 7.933842 29 C 4.218917 7.509857 9.577923 3.506099 6.895704 30 C 5.071038 8.581779 10.544869 2.591169 7.962270 31 C 6.470541 9.713697 11.681272 1.157571 9.283572 32 H 3.325162 4.971256 6.098608 10.933562 2.140047 33 H 2.951543 2.743606 4.155589 9.429219 2.160037 34 H 4.047387 3.307180 3.916462 11.086031 2.190177 35 H 2.800497 5.296370 7.178658 9.321601 2.831435 36 H 4.063906 5.512393 6.991792 11.066398 2.771020 37 H 3.260283 6.391626 7.987816 10.147502 3.500365 38 H 3.788417 1.936380 4.070617 9.705292 1.941835 39 H 5.285138 3.541951 4.966327 11.529386 2.717361 40 H 7.564622 6.049103 5.785959 15.040519 4.718576 41 H 7.581921 5.288353 5.856436 13.996078 4.713669 42 H 6.386379 3.225862 2.150125 12.831926 4.018110 43 H 3.353033 7.361687 8.692818 7.728324 5.838058 44 H 7.104429 2.100426 2.150102 11.873755 4.966247 45 H 4.102471 8.320242 9.925701 5.627656 7.129294 46 H 2.456167 5.747420 7.888973 5.644797 4.820553 47 H 5.842586 9.707909 11.458284 3.488539 8.913252 48 H 4.847534 7.635421 9.765481 3.488565 7.219194 11 12 13 14 15 11 C 0.000000 12 C 2.545685 0.000000 13 C 2.526291 2.529150 0.000000 14 C 1.531735 3.905342 3.075131 0.000000 15 C 1.508258 2.909464 3.877588 2.488722 0.000000 16 C 3.150294 3.095339 1.391945 3.818631 4.482314 17 C 3.573397 3.637195 1.393821 3.638618 4.925895 18 C 3.677313 4.447553 5.913084 4.281664 2.220235 19 C 4.428744 4.394624 2.447022 4.838477 5.817751 20 C 4.743183 4.798096 2.435651 4.690814 6.173752 21 C 4.908808 2.534343 3.634436 6.131024 5.437115 22 C 3.915862 4.591310 6.199820 4.752890 2.436931 23 C 5.063107 5.076352 2.789100 5.180190 6.522414 24 C 4.944726 5.565208 7.049320 5.337729 3.586703 25 C 5.647763 3.482866 4.230570 6.577862 6.158295 26 C 6.169475 6.707374 8.342678 6.602205 4.727622 27 C 5.224439 5.801335 7.058307 5.391867 4.123074 28 C 7.360378 7.830153 9.444398 7.679123 5.974443 29 C 6.585160 7.066733 8.326646 6.662297 5.506887 30 C 7.541999 7.990020 9.440543 7.708086 6.303167 31 C 8.921024 9.314721 10.743320 9.019265 7.718508 32 H 1.092440 2.818187 2.632075 2.149123 2.107983 33 H 2.800628 1.090878 3.464902 4.150941 2.584241 34 H 2.763594 1.088427 2.829346 4.234780 3.124240 35 H 2.166123 4.184945 3.545947 1.089664 2.747349 36 H 2.173305 4.243528 2.706231 1.091575 3.444015 37 H 2.164022 4.701771 4.015478 1.092057 2.717031 38 H 3.226267 2.421532 2.732425 3.781755 3.762083 39 H 3.769774 3.874664 2.128794 3.657343 4.961788 40 H 5.135171 5.076605 3.422168 5.610720 6.452107 41 H 5.629616 5.706793 3.420859 5.400954 7.035448 42 H 5.100024 2.872167 3.948754 6.410295 5.617552 43 H 4.949696 5.471040 7.202026 5.791730 3.495944 44 H 6.495765 4.466435 5.026139 7.293369 6.997886 45 H 6.352795 6.890039 8.610559 6.900598 4.854689 46 H 4.573730 5.193820 6.211205 4.641299 3.716937 47 H 8.298167 8.735722 10.428537 8.649584 6.869482 48 H 7.048108 7.490992 8.572905 6.996056 6.137216 16 17 18 19 20 16 C 0.000000 17 C 2.366904 0.000000 18 C 6.635546 6.828710 0.000000 19 C 1.381782 2.781440 7.992507 0.000000 20 C 2.750847 1.389691 8.159571 2.421535 0.000000 21 C 3.770555 4.311584 6.817388 4.527930 4.993328 22 C 6.655315 7.304534 1.365201 8.002892 8.564825 23 C 2.360044 2.382019 8.644632 1.383888 1.382866 24 C 7.911168 7.809537 1.474491 9.261418 9.175914 25 C 4.891866 4.334079 7.260543 5.559538 5.060136 26 C 9.121525 9.165388 2.508652 10.484648 10.527538 27 C 8.106986 7.588387 2.483274 9.410394 8.960094 28 C 10.315367 10.158981 3.777489 11.672013 11.535153 29 C 9.426496 8.755980 3.761400 10.713399 10.118207 30 C 10.455563 9.979255 4.268880 11.779451 11.353154 31 C 11.805022 11.200679 5.702460 13.114978 12.565615 32 H 2.729753 3.852400 4.308329 3.955252 4.813369 33 H 4.129992 4.489636 3.627330 5.458385 5.741183 34 H 2.885648 4.120915 4.780962 4.156787 5.109399 35 H 4.551897 3.852922 4.097882 5.573245 5.002604 36 H 3.361467 3.016064 5.347723 4.144461 3.856213 37 H 4.532266 4.639143 4.297087 5.493840 5.581732 38 H 4.018288 2.897631 4.945045 5.073154 4.216855 39 H 3.347142 1.082491 6.631357 3.863881 2.145305 40 H 2.150119 3.863748 8.637174 1.082366 3.407048 41 H 3.833835 2.163779 8.934056 3.395327 1.083100 42 H 3.711108 4.810503 7.082727 4.396842 5.373137 43 H 7.574995 8.343799 2.209195 8.910951 9.590539 44 H 5.775760 4.881629 7.971043 6.339228 5.513375 45 H 9.244676 9.555654 2.738129 10.608536 10.890626 46 H 7.344171 6.628515 2.670668 8.604228 7.990005 47 H 11.246501 11.188689 4.651204 12.611135 12.563071 48 H 9.763963 8.836357 4.628265 10.997772 10.167144 21 22 23 24 25 21 C 0.000000 22 C 6.880859 0.000000 23 C 5.064799 8.843786 0.000000 24 C 7.802358 2.535992 9.801305 0.000000 25 C 2.091251 7.685065 5.607204 7.944997 0.000000 26 C 8.860836 3.022856 11.099308 1.399540 9.080909 27 C 7.936857 3.768113 9.760560 1.398756 7.720722 28 C 9.888831 4.404175 12.203768 2.419884 9.896023 29 C 9.067282 4.948841 10.994798 2.420110 8.659501 30 C 9.985106 5.207663 12.159771 2.794542 9.706933 31 C 11.210707 6.617582 13.435057 4.228140 10.781547 32 H 4.949340 4.215002 4.827120 5.691297 6.038672 33 H 3.193495 3.840112 6.118096 4.646384 3.874324 34 H 2.645575 4.612651 5.095265 6.041820 4.138875 35 H 6.409986 4.863151 5.732602 4.903153 6.530400 36 H 6.161581 5.777408 4.325807 6.400525 6.584983 37 H 7.010154 4.625235 5.933972 5.362589 7.595335 38 H 3.695428 5.686326 5.117750 5.629187 3.157136 39 H 4.696124 7.296686 3.367186 7.442483 4.277544 40 H 5.036522 8.496853 2.160049 9.970525 6.306274 41 H 5.777105 9.441130 2.140363 9.854987 5.525635 42 H 1.080579 6.939700 5.170040 8.183513 3.150172 43 H 7.619108 1.079313 9.814893 2.940430 8.493787 44 H 3.135821 8.508924 6.193689 8.515258 1.080719 45 H 9.031180 2.725890 11.340424 2.160180 9.479243 46 H 7.315894 4.032307 8.856794 2.142823 6.987140 47 H 10.751118 5.063624 13.193139 3.402070 10.820788 48 H 9.376486 5.889391 11.147964 3.402579 8.736946 26 27 28 29 30 26 C 0.000000 27 C 2.409325 0.000000 28 C 1.383310 2.783532 0.000000 29 C 2.783788 1.384228 2.421403 0.000000 30 C 2.406319 2.406080 1.398620 1.397547 0.000000 31 C 3.716907 3.717379 2.452545 2.452350 1.433598 32 H 6.806130 6.143110 8.073153 7.520613 8.388540 33 H 5.737240 4.932179 6.831441 6.168641 7.020029 34 H 7.075927 6.484048 8.289734 7.789271 8.607747 35 H 6.228305 4.705063 7.171078 5.889980 7.028761 36 H 7.682926 6.378096 8.743779 7.617243 8.718029 37 H 6.505400 5.570969 7.606636 6.820893 7.747021 38 H 6.959879 5.265385 7.809292 6.338731 7.541572 39 H 8.828304 7.042239 9.714182 8.117321 9.400676 40 H 11.134257 10.228528 12.370580 11.558884 12.568301 41 H 11.231733 9.510600 12.167555 10.591828 11.879291 42 H 9.171275 8.481567 10.279501 9.667395 10.508150 43 H 2.911880 4.308459 4.245222 5.306972 5.283362 44 H 9.651461 8.140546 10.355479 8.957840 10.039905 45 H 1.083690 3.397491 2.129129 3.867383 3.382431 46 H 3.386753 1.082527 3.865997 2.144545 3.390847 47 H 2.144412 3.867250 1.083726 3.403224 2.155408 48 H 3.867633 2.145867 3.403239 1.083852 2.154110 31 32 33 34 35 31 C 0.000000 32 H 9.793600 0.000000 33 H 8.339517 3.261680 0.000000 34 H 9.971837 2.607921 1.776995 0.000000 35 H 8.275514 3.056800 4.260247 4.741856 0.000000 36 H 10.002432 2.497680 4.720028 4.531782 1.773557 37 H 9.062079 2.474145 4.856487 4.875069 1.772128 38 H 8.709902 4.038314 2.607912 3.470406 3.481985 39 H 10.552863 4.316422 4.532599 4.583819 3.554029 40 H 13.930742 4.477543 6.132902 4.634451 6.440750 41 H 13.029240 5.793659 6.596469 6.109989 5.567803 42 H 11.780094 4.913402 3.572566 2.544424 6.844851 43 H 6.622368 5.148462 4.681868 5.396943 5.917530 44 H 11.017046 6.969710 4.771451 5.191000 7.127661 45 H 4.579730 6.834841 5.941235 7.096669 6.686514 46 H 4.594104 5.578124 4.441531 5.976152 3.856675 47 H 2.673828 8.949024 7.719974 9.129518 8.186899 48 H 2.673286 8.049718 6.655161 8.309868 6.110489 36 37 38 39 40 36 H 0.000000 37 H 1.769707 0.000000 38 H 3.983800 4.816389 0.000000 39 H 3.172104 4.713903 2.411609 0.000000 40 H 4.945626 6.135917 6.050701 4.946158 0.000000 41 H 4.526599 6.290904 4.766485 2.496798 4.293170 42 H 6.431111 7.187115 4.525693 5.368898 4.686336 43 H 6.811412 5.584023 6.681897 8.357007 9.336768 44 H 7.267925 8.342359 3.680391 4.659985 7.120918 45 H 7.986517 6.708138 7.486741 9.330534 11.168746 46 H 5.554962 4.968871 4.350238 6.025472 9.475620 47 H 9.725694 8.515235 8.840252 10.770715 13.271317 48 H 7.866934 7.239269 6.419528 8.091026 11.901747 41 42 43 44 45 41 H 0.000000 42 H 6.245832 0.000000 43 H 10.485726 7.604719 0.000000 44 H 5.789351 4.165970 9.320088 0.000000 45 H 11.665528 9.218120 2.251068 10.132434 0.000000 46 H 8.494184 7.927811 4.779867 7.380595 4.288990 47 H 13.217112 11.093218 4.694037 11.288074 2.451717 48 H 10.537385 10.067900 6.327533 8.914891 4.951206 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476910 4.298083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745632 0.0626620 0.0595668 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99515 -24.79918 -24.78859 -19.22248 -14.51024 Alpha occ. eigenvalues -- -14.44833 -14.41739 -14.41487 -14.40940 -10.36286 Alpha occ. eigenvalues -- -10.35936 -10.34680 -10.33916 -10.33705 -10.32100 Alpha occ. eigenvalues -- -10.31668 -10.31501 -10.31017 -10.30940 -10.29969 Alpha occ. eigenvalues -- -10.29505 -10.28873 -10.28860 -10.28778 -10.28271 Alpha occ. eigenvalues -- -10.28072 -10.28007 -10.27957 -10.27579 -10.27385 Alpha occ. eigenvalues -- -10.25140 -8.05761 -6.02243 -6.01857 -6.01574 Alpha occ. eigenvalues -- -1.31616 -1.30907 -1.18180 -1.11758 -1.06172 Alpha occ. eigenvalues -- -0.99942 -0.99899 -0.96480 -0.96393 -0.93875 Alpha occ. eigenvalues -- -0.90922 -0.89084 -0.88138 -0.85415 -0.84767 Alpha occ. eigenvalues -- -0.84633 -0.82668 -0.80951 -0.75167 -0.73446 Alpha occ. eigenvalues -- -0.71641 -0.71599 -0.71439 -0.70232 -0.68294 Alpha occ. eigenvalues -- -0.67586 -0.66227 -0.63906 -0.63471 -0.62100 Alpha occ. eigenvalues -- -0.61455 -0.60964 -0.59255 -0.58889 -0.57035 Alpha occ. eigenvalues -- -0.56498 -0.55777 -0.54975 -0.54560 -0.53914 Alpha occ. eigenvalues -- -0.53572 -0.52790 -0.51992 -0.51634 -0.51049 Alpha occ. eigenvalues -- -0.50720 -0.50367 -0.50144 -0.49792 -0.49370 Alpha occ. eigenvalues -- -0.48287 -0.47270 -0.46893 -0.45919 -0.45542 Alpha occ. eigenvalues -- -0.44472 -0.44311 -0.43758 -0.43340 -0.42940 Alpha occ. eigenvalues -- -0.42818 -0.42609 -0.42284 -0.41936 -0.41086 Alpha occ. eigenvalues -- -0.40237 -0.38969 -0.36619 -0.35924 -0.35488 Alpha occ. eigenvalues -- -0.35375 -0.34198 -0.33715 -0.33303 -0.32623 Alpha occ. eigenvalues -- -0.31967 -0.30400 -0.28006 Alpha virt. eigenvalues -- -0.02029 0.01827 0.03139 0.03466 0.04250 Alpha virt. eigenvalues -- 0.04845 0.06394 0.08651 0.09120 0.09715 Alpha virt. eigenvalues -- 0.13207 0.13615 0.14765 0.15491 0.16331 Alpha virt. eigenvalues -- 0.17000 0.17316 0.17961 0.18779 0.19575 Alpha virt. eigenvalues -- 0.19714 0.19980 0.20025 0.20651 0.21585 Alpha virt. eigenvalues -- 0.21919 0.22272 0.22590 0.23381 0.23765 Alpha virt. eigenvalues -- 0.24292 0.25046 0.25329 0.25835 0.26272 Alpha virt. eigenvalues -- 0.26605 0.27349 0.28126 0.28877 0.29929 Alpha virt. eigenvalues -- 0.30443 0.31097 0.31543 0.32334 0.33039 Alpha virt. eigenvalues -- 0.34372 0.35298 0.35678 0.35937 0.37635 Alpha virt. eigenvalues -- 0.38340 0.38533 0.39874 0.40773 0.42048 Alpha virt. eigenvalues -- 0.42848 0.43660 0.44230 0.45706 0.46225 Alpha virt. eigenvalues -- 0.48795 0.49281 0.50102 0.50708 0.53704 Alpha virt. eigenvalues -- 0.54252 0.54992 0.55381 0.56202 0.57189 Alpha virt. eigenvalues -- 0.57363 0.57581 0.57712 0.58382 0.59538 Alpha virt. eigenvalues -- 0.59580 0.59894 0.60182 0.60527 0.61806 Alpha virt. eigenvalues -- 0.61953 0.62404 0.62678 0.63688 0.63934 Alpha virt. eigenvalues -- 0.64015 0.64152 0.64694 0.65045 0.65641 Alpha virt. eigenvalues -- 0.66110 0.66272 0.67108 0.67735 0.67954 Alpha virt. eigenvalues -- 0.68708 0.70314 0.70580 0.70732 0.70909 Alpha virt. eigenvalues -- 0.70981 0.71682 0.71931 0.72094 0.73245 Alpha virt. eigenvalues -- 0.74024 0.75302 0.76108 0.76838 0.77852 Alpha virt. eigenvalues -- 0.78136 0.79226 0.79777 0.80025 0.81268 Alpha virt. eigenvalues -- 0.82184 0.82959 0.83685 0.83860 0.84358 Alpha virt. eigenvalues -- 0.84598 0.85230 0.85418 0.86048 0.86359 Alpha virt. eigenvalues -- 0.87094 0.87596 0.87904 0.88336 0.88808 Alpha virt. eigenvalues -- 0.89157 0.89390 0.89789 0.90960 0.91687 Alpha virt. eigenvalues -- 0.92232 0.92311 0.93133 0.93416 0.93904 Alpha virt. eigenvalues -- 0.94592 0.95067 0.95758 0.96033 0.97240 Alpha virt. eigenvalues -- 0.98164 0.98992 0.99658 1.00533 1.00972 Alpha virt. eigenvalues -- 1.01317 1.01783 1.03184 1.03841 1.04439 Alpha virt. eigenvalues -- 1.05099 1.05583 1.06361 1.07468 1.08771 Alpha virt. eigenvalues -- 1.09410 1.10838 1.11163 1.12795 1.14862 Alpha virt. eigenvalues -- 1.16168 1.17720 1.18626 1.19312 1.20010 Alpha virt. eigenvalues -- 1.20961 1.21689 1.22505 1.23132 1.23765 Alpha virt. eigenvalues -- 1.24627 1.25393 1.27194 1.27955 1.28694 Alpha virt. eigenvalues -- 1.29152 1.29652 1.31705 1.32687 1.33957 Alpha virt. eigenvalues -- 1.34273 1.34710 1.36501 1.36880 1.38485 Alpha virt. eigenvalues -- 1.39277 1.40191 1.40907 1.41827 1.42396 Alpha virt. eigenvalues -- 1.42602 1.43636 1.44021 1.44409 1.44791 Alpha virt. eigenvalues -- 1.45202 1.45688 1.46108 1.47298 1.47729 Alpha virt. eigenvalues -- 1.48871 1.49866 1.50290 1.50916 1.52019 Alpha virt. eigenvalues -- 1.52750 1.54153 1.54638 1.55722 1.56638 Alpha virt. eigenvalues -- 1.58120 1.58380 1.59065 1.59695 1.61183 Alpha virt. eigenvalues -- 1.63102 1.64583 1.66630 1.68892 1.70047 Alpha virt. eigenvalues -- 1.71319 1.72854 1.74494 1.75058 1.77106 Alpha virt. eigenvalues -- 1.78766 1.79947 1.81629 1.81992 1.82417 Alpha virt. eigenvalues -- 1.83148 1.83700 1.84508 1.84881 1.86697 Alpha virt. eigenvalues -- 1.87165 1.87470 1.87949 1.88464 1.88711 Alpha virt. eigenvalues -- 1.89069 1.89986 1.91922 1.92439 1.92995 Alpha virt. eigenvalues -- 1.94038 1.94863 1.95926 1.96835 1.98004 Alpha virt. eigenvalues -- 1.98611 1.99076 1.99205 2.00375 2.00555 Alpha virt. eigenvalues -- 2.01020 2.01148 2.02118 2.02833 2.03573 Alpha virt. eigenvalues -- 2.04055 2.04643 2.04992 2.05160 2.06998 Alpha virt. eigenvalues -- 2.07498 2.08085 2.09392 2.10669 2.12029 Alpha virt. eigenvalues -- 2.12505 2.13297 2.13648 2.14017 2.15245 Alpha virt. eigenvalues -- 2.15594 2.16893 2.17732 2.18432 2.19305 Alpha virt. eigenvalues -- 2.19571 2.20096 2.21526 2.22504 2.23158 Alpha virt. eigenvalues -- 2.24173 2.25053 2.26817 2.28231 2.29485 Alpha virt. eigenvalues -- 2.30075 2.31048 2.31683 2.32845 2.33053 Alpha virt. eigenvalues -- 2.34222 2.34445 2.34941 2.35285 2.37130 Alpha virt. eigenvalues -- 2.37330 2.38226 2.38312 2.39313 2.40439 Alpha virt. eigenvalues -- 2.41907 2.42454 2.43072 2.44270 2.45159 Alpha virt. eigenvalues -- 2.45668 2.47136 2.47439 2.48121 2.48422 Alpha virt. eigenvalues -- 2.49181 2.51229 2.52450 2.52903 2.53921 Alpha virt. eigenvalues -- 2.55085 2.55857 2.56147 2.56903 2.57123 Alpha virt. eigenvalues -- 2.57820 2.59824 2.60493 2.61011 2.63109 Alpha virt. eigenvalues -- 2.63935 2.64306 2.65101 2.65787 2.65978 Alpha virt. eigenvalues -- 2.66283 2.66889 2.67533 2.68301 2.68748 Alpha virt. eigenvalues -- 2.69025 2.71278 2.72671 2.73227 2.73765 Alpha virt. eigenvalues -- 2.74860 2.75501 2.76113 2.76670 2.77406 Alpha virt. eigenvalues -- 2.79159 2.80027 2.82127 2.83138 2.83695 Alpha virt. eigenvalues -- 2.84351 2.85484 2.86638 2.87709 2.89311 Alpha virt. eigenvalues -- 2.90471 2.91168 2.91638 2.93867 2.96232 Alpha virt. eigenvalues -- 2.97309 2.98854 2.99001 3.00961 3.01721 Alpha virt. eigenvalues -- 3.03680 3.05402 3.08667 3.11490 3.12358 Alpha virt. eigenvalues -- 3.13501 3.14007 3.16104 3.17623 3.19755 Alpha virt. eigenvalues -- 3.21000 3.25578 3.26188 3.27076 3.27337 Alpha virt. eigenvalues -- 3.31016 3.32685 3.33497 3.37950 3.39148 Alpha virt. eigenvalues -- 3.43442 3.43674 3.46361 3.47896 3.52675 Alpha virt. eigenvalues -- 3.54208 3.54882 3.55343 3.57006 3.59395 Alpha virt. eigenvalues -- 3.61390 3.62869 3.64267 3.85132 3.86297 Alpha virt. eigenvalues -- 3.91607 4.02646 4.08751 4.11544 4.13217 Alpha virt. eigenvalues -- 4.14622 4.15925 4.20052 4.20533 4.21313 Alpha virt. eigenvalues -- 4.23155 4.24811 4.28236 4.34122 4.37868 Alpha virt. eigenvalues -- 4.41761 4.43218 4.47251 4.48863 4.49123 Alpha virt. eigenvalues -- 4.49948 4.54354 4.58645 4.64818 4.70157 Alpha virt. eigenvalues -- 4.70266 4.81866 4.92855 4.97701 5.36009 Alpha virt. eigenvalues -- 5.75979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.366133 -0.000085 -0.000000 0.000012 0.000030 -0.088675 2 F -0.000085 9.091740 -0.000001 0.000016 -0.000418 -0.000001 3 F -0.000000 -0.000001 9.076816 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000016 0.000000 8.229355 -0.005479 0.003417 5 N 0.000030 -0.000418 -0.000000 -0.005479 6.684559 0.000013 6 N -0.088675 -0.000001 -0.000000 0.003417 0.000013 6.867935 7 N -0.000001 -0.000003 -0.000000 -0.019670 0.271920 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.076397 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002103 0.001823 0.000000 0.226633 -0.035133 -0.003014 11 C -0.058841 -0.007648 -0.000000 -0.061281 0.003462 -0.060034 12 C 0.002701 -0.004647 -0.000000 -0.042406 0.240361 -0.003619 13 C -0.000159 -0.061366 0.000023 -0.054540 -0.008150 0.000054 14 C 0.002803 0.000100 -0.000000 -0.003448 -0.000075 -0.006512 15 C 0.308984 0.000012 0.000000 -0.003391 0.000315 0.462395 16 C -0.000072 0.281826 0.003388 0.003136 -0.000314 -0.000000 17 C 0.000004 0.002866 0.003166 -0.006475 0.001040 0.000001 18 C -0.074522 0.000000 -0.000000 0.000327 -0.000004 0.429576 19 C -0.000001 -0.038739 -0.039536 -0.000052 -0.000037 0.000000 20 C -0.000000 -0.000005 -0.042991 0.001007 -0.000001 0.000000 21 C -0.000001 0.000016 0.000000 -0.000217 0.404780 -0.000000 22 C 0.312512 0.000000 0.000000 -0.000011 -0.000000 -0.112290 23 C -0.000000 0.002473 0.298620 -0.000014 0.000014 0.000000 24 C 0.004330 0.000000 -0.000000 0.000016 -0.000000 -0.064391 25 C 0.000000 -0.000000 0.000000 0.000261 -0.107411 -0.000000 26 C 0.000270 0.000000 0.000000 0.000000 0.000000 0.005079 27 C 0.000144 -0.000000 0.000000 -0.000072 0.000000 -0.009732 28 C -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000113 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000829 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001655 0.015567 0.000000 0.003256 -0.000002 0.003893 33 H -0.001521 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-0.000040 0.000000 0.000000 0.001753 35 H -0.028246 -0.000156 0.000045 0.000000 -0.000000 -0.000000 36 H -0.027658 -0.000050 0.000043 -0.000001 -0.000002 -0.000000 37 H 0.585425 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.356964 -0.000129 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000129 0.560192 0.000009 -0.005011 0.000000 40 H -0.000000 -0.000000 0.000009 0.547091 -0.000110 0.000003 41 H 0.000000 0.000001 -0.005011 -0.000110 0.562214 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.493045 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000036 -0.000002 -0.000000 -0.000000 -0.000114 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000006 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029510 0.000000 0.000003 0.000137 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000312 -0.000000 -0.000000 5 N 0.000000 0.004932 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004303 -0.000000 -0.000001 0.018426 0.000001 -0.000003 7 N 0.000000 -0.046801 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040114 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000001 0.000531 0.000523 10 C 0.000000 0.000004 -0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000069 0.000000 0.000000 12 C 0.000000 -0.000134 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000003 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000001 -0.000000 -0.000000 15 C 0.002004 -0.000000 -0.000000 -0.000416 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.003815 0.000000 -0.011925 -0.011819 -0.000176 -0.000175 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005517 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.361653 -0.000000 0.004788 0.000686 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007430 0.000000 -0.034125 -0.041904 0.002761 0.003068 25 C 0.000000 0.402803 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002711 -0.000000 0.371736 0.004944 -0.028199 0.000548 27 C -0.000240 0.000000 0.005001 0.374301 0.000605 -0.028623 28 C 0.000128 0.000000 -0.033656 0.000465 0.377812 0.004144 29 C 0.000004 -0.000000 0.000541 -0.036470 0.004075 0.378529 30 C -0.000001 -0.000000 0.003544 0.003861 -0.041020 -0.042032 31 C 0.000000 0.000000 -0.000221 -0.000206 -0.005946 -0.006099 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000021 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000166 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000036 -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 -0.000114 -0.000000 -0.000000 0.000000 0.000000 43 H 0.496545 -0.000000 0.001773 -0.000011 -0.000001 0.000000 44 H -0.000000 0.527183 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001773 -0.000000 0.572406 -0.000135 -0.004786 0.000015 46 H -0.000011 -0.000000 -0.000135 0.561872 0.000014 -0.004867 47 H -0.000001 0.000000 -0.004786 0.000014 0.555926 -0.000136 48 H 0.000000 0.000000 0.000015 -0.004867 -0.000136 0.557966 Mulliken charges: 1 1 S 0.256458 2 F -0.297045 3 F -0.296358 4 O -0.589984 5 N -0.259017 6 N -0.457220 7 N -0.320725 8 N -0.496944 9 N -0.502265 10 C 0.243658 11 C -0.100813 12 C -0.071923 13 C 0.021267 14 C -0.311554 15 C 0.060237 16 C 0.314157 17 C -0.130235 18 C 0.245329 19 C -0.195556 20 C -0.149121 21 C 0.276481 22 C -0.341572 23 C 0.347386 24 C 0.092066 25 C 0.221142 26 C -0.137948 27 C -0.129719 28 C -0.095259 29 C -0.089109 30 C 0.077066 31 C 0.233286 32 H 0.128309 33 H 0.168145 34 H 0.157696 35 H 0.133579 36 H 0.116802 37 H 0.117080 38 H 0.336786 39 H 0.128564 40 H 0.143419 41 H 0.130104 42 H 0.173285 43 H 0.171925 44 H 0.146743 45 H 0.125041 46 H 0.130682 47 H 0.138533 48 H 0.137141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.256458 2 F -0.297045 3 F -0.296358 4 O -0.253198 5 N -0.259017 6 N -0.457220 7 N -0.320725 8 N -0.496944 9 N -0.502265 10 C 0.243658 11 C 0.027496 12 C 0.253917 13 C 0.021267 14 C 0.055907 15 C 0.060237 16 C 0.314157 17 C -0.001670 18 C 0.245329 19 C -0.052137 20 C -0.019018 21 C 0.449766 22 C -0.169647 23 C 0.347386 24 C 0.092066 25 C 0.367885 26 C -0.012907 27 C 0.000962 28 C 0.043275 29 C 0.048032 30 C 0.077066 31 C 0.233286 Electronic spatial extent (au): = 17402.4280 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1982 Y= -3.3045 Z= 5.5430 Tot= 8.2865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.4239 YY= -190.7421 ZZ= -166.7970 XY= -5.5998 XZ= 25.7910 YZ= -6.0119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4362 YY= 12.2456 ZZ= 36.1907 XY= -5.5998 XZ= 25.7910 YZ= -6.0119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -613.7921 YYY= 6.8662 ZZZ= -36.0445 XYY= 14.5712 XXY= -144.8890 XXZ= 227.2536 XZZ= -28.3296 YZZ= 16.0368 YYZ= -36.2099 XYZ= 24.0401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25701.0489 YYYY= -3043.1261 ZZZZ= -1934.8790 XXXY= -758.8669 XXXZ= 1648.7732 YYYX= 372.7704 YYYZ= 42.8500 ZZZX= 28.6971 ZZZY= 153.2707 XXYY= -3897.5330 XXZZ= -3389.6709 YYZZ= -814.7792 XXYZ= 90.5806 YYXZ= 58.9650 ZZXY= -50.4129 N-N= 3.093770776322D+03 E-N=-1.038797965158D+04 KE= 1.781592628315D+03 FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 13 08:44:12 2023. Job cpu time: 2 days 9 hours 14 minutes 38.7 seconds. Elapsed time: 0 days 14 hours 19 minutes 42.4 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1